Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PW6B95D3_opt_chloroform.com Output=isavuconazole_2113413_PW6B95D3_opt_chloroform.log Initial command: /opt/g16/l1.exe "/tmp/Gau-22690.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= 22692. 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=chloroform) ---------------------------------------------------------------------- 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=7,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 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=7,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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. Restarting incremental Fock formation. Error on total polarization charges = 0.00817 SCF Done: E(RPW6B95D3) = -1756.79785279 A.U. after 21 cycles NFock= 21 Conv=0.42D-08 -V/T= 2.0075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.33073 -24.90043 -24.90043 -19.36256 -14.57366 Alpha occ. eigenvalues -- -14.51425 -14.50723 -14.49108 -14.47418 -10.42225 Alpha occ. eigenvalues -- -10.40952 -10.39957 -10.39300 -10.38655 -10.38229 Alpha occ. eigenvalues -- -10.37645 -10.37268 -10.37199 -10.36727 -10.36066 Alpha occ. eigenvalues -- -10.35481 -10.35410 -10.35097 -10.34463 -10.34335 Alpha occ. eigenvalues -- -10.34055 -10.33506 -10.32666 -10.32033 -10.30062 Alpha occ. eigenvalues -- -8.11704 -6.05362 -6.05013 -6.04797 -1.26287 Alpha occ. eigenvalues -- -1.25743 -1.11946 -1.10576 -1.02951 -0.94688 Alpha occ. eigenvalues -- -0.94196 -0.91684 -0.90216 -0.87877 -0.86304 Alpha occ. eigenvalues -- -0.86014 -0.83437 -0.80146 -0.80000 -0.77604 Alpha occ. eigenvalues -- -0.76933 -0.74537 -0.69560 -0.68446 -0.65850 Alpha occ. eigenvalues -- -0.65701 -0.64198 -0.63592 -0.62539 -0.61625 Alpha occ. eigenvalues -- -0.60015 -0.59073 -0.57538 -0.56637 -0.55948 Alpha occ. eigenvalues -- -0.54884 -0.54067 -0.52690 -0.52115 -0.51475 Alpha occ. eigenvalues -- -0.49897 -0.49282 -0.48910 -0.48333 -0.47928 Alpha occ. eigenvalues -- -0.47269 -0.46507 -0.46226 -0.45733 -0.45475 Alpha occ. eigenvalues -- -0.44693 -0.44499 -0.43721 -0.43377 -0.43093 Alpha occ. eigenvalues -- -0.42660 -0.40864 -0.40507 -0.39688 -0.39051 Alpha occ. eigenvalues -- -0.38830 -0.38445 -0.38075 -0.37014 -0.35769 Alpha occ. eigenvalues -- -0.35181 -0.34306 -0.33657 -0.33024 -0.32448 Alpha occ. eigenvalues -- -0.30959 -0.30143 -0.29488 -0.28479 -0.27645 Alpha occ. eigenvalues -- -0.27015 -0.25156 -0.19566 Alpha virt. eigenvalues -- -0.15232 -0.06890 -0.02089 -0.01160 0.00553 Alpha virt. eigenvalues 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eigenvalues -- 0.58891 0.59561 0.59974 0.60263 0.60557 Alpha virt. eigenvalues -- 0.61385 0.61645 0.62661 0.62802 0.63175 Alpha virt. eigenvalues -- 0.64268 0.64647 0.65377 0.66470 0.66669 Alpha virt. eigenvalues -- 0.66835 0.67433 0.67470 0.68088 0.68963 Alpha virt. eigenvalues -- 0.70863 0.70913 0.71718 0.71807 0.72987 Alpha virt. eigenvalues -- 0.73076 0.73308 0.74093 0.75277 0.76315 Alpha virt. eigenvalues -- 0.76851 0.77215 0.77614 0.78068 0.78923 Alpha virt. eigenvalues -- 0.79112 0.79484 0.80139 0.80253 0.81065 Alpha virt. eigenvalues -- 0.82443 0.82786 0.83420 0.83554 0.84416 Alpha virt. eigenvalues -- 0.84704 0.85004 0.86130 0.86466 0.87061 Alpha virt. eigenvalues -- 0.87370 0.88059 0.88733 0.88942 0.89327 Alpha virt. eigenvalues -- 0.90244 0.90489 0.90976 0.91788 0.92973 Alpha virt. eigenvalues -- 0.93445 0.94215 0.94760 0.95497 0.96630 Alpha virt. eigenvalues -- 0.97787 0.99170 0.99445 1.00564 1.01562 Alpha virt. eigenvalues -- 1.01998 1.03319 1.04705 1.05351 1.06458 Alpha 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F 0.000000 0.000000 0.000000 -0.000014 -0.000008 0.017379 4 O 0.000000 0.000000 0.004818 0.007882 -0.000000 0.002843 5 H 0.000000 0.000000 -0.000187 0.000562 -0.000000 -0.000046 6 N 0.000000 -0.042540 -0.030739 0.000068 0.000000 -0.000000 7 N 0.000000 -0.049208 0.003369 -0.000071 -0.000001 -0.000014 8 N 0.000000 0.005725 -0.043937 0.000042 -0.000000 0.000069 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000543 10 N 0.898636 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.403450 0.005456 -0.000040 0.000001 -0.000000 12 C 0.000000 0.006037 0.391002 0.001302 -0.000000 -0.000005 13 C 0.000000 -0.000146 0.001975 -0.000789 0.000001 -0.001802 14 C 0.000000 0.000001 -0.000435 -0.009791 0.000012 -0.024864 15 C -0.000000 0.000002 0.000143 -0.046539 0.000529 -0.009669 16 C -0.000000 0.000010 0.000084 0.356254 0.005676 -0.000252 17 C -0.000000 0.000009 0.000000 -0.014798 -0.043052 0.000011 18 C -0.000000 0.000007 0.000000 0.006568 0.363365 -0.000016 19 C 0.000000 0.000001 -0.000000 0.000063 -0.032055 0.000214 20 C 0.000000 0.000001 -0.000010 0.003680 0.003007 0.000800 21 C 0.000000 -0.000000 0.000043 0.000635 0.000003 0.348081 22 C 0.000000 -0.000000 0.000000 -0.000017 -0.000000 -0.025483 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000047 24 C 0.000002 0.000000 0.000000 -0.000000 0.000000 0.000465 25 C 0.001308 0.000000 -0.000000 -0.000000 0.000000 -0.000014 26 C 0.005307 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039734 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.241469 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039895 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004868 -0.000000 -0.000000 0.000000 -0.000000 -0.000007 31 C 4.681331 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.535090 -0.000127 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000127 0.503723 0.000140 0.000000 -0.000001 34 H -0.000000 0.000000 0.000140 0.560362 -0.000141 -0.000027 35 H 0.000000 0.000000 0.000000 -0.000141 0.569667 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000027 0.000000 0.496410 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000219 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.006218 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006406 -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 -0.000021 -0.000093 -0.000002 -0.000000 0.000766 43 H -0.000000 0.000006 0.001148 -0.000009 -0.000000 0.000044 37 38 39 40 41 42 1 S -0.027287 0.000016 -0.000000 -0.000000 0.000107 -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 0.011676 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003007 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000219 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000198 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004389 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029250 9 N 0.004257 0.000018 0.000001 -0.000003 0.016701 0.000001 10 N 0.000000 -0.000001 0.000560 0.000530 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000013 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.004172 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.372430 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.028929 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.006674 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000008 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000013 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000010 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000130 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001928 21 C -0.000087 0.000000 0.000000 -0.000000 -0.000047 -0.000527 22 C 0.002341 -0.000003 -0.000000 0.000000 -0.000310 0.000124 23 C 0.359092 0.004684 0.000006 0.000001 0.000621 0.000000 24 C -0.005684 -0.011875 -0.000184 -0.000182 -0.012739 0.000000 25 C -0.005973 -0.036756 0.002957 0.003130 -0.040216 0.000000 26 C 0.002613 0.370942 -0.028422 0.000533 0.004784 0.000000 27 C 0.000101 -0.030651 0.377854 0.004266 0.000462 -0.000000 28 C 0.000001 0.003622 -0.039454 -0.040562 0.003713 0.000000 29 C 0.000002 0.000536 0.004193 0.378712 -0.033363 -0.000000 30 C -0.000207 0.004763 0.000585 -0.028537 0.375952 -0.000000 31 C 0.000000 -0.000219 -0.006218 -0.006406 -0.000191 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000021 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000093 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 0.000766 37 H 0.470082 0.002513 -0.000002 0.000000 -0.000010 0.000000 38 H 0.002513 0.563173 -0.004806 0.000016 -0.000138 0.000000 39 H -0.000002 -0.004806 0.542586 -0.000139 0.000015 0.000000 40 H 0.000000 0.000016 -0.000139 0.542788 -0.004621 0.000000 41 H -0.000010 -0.000138 0.000015 -0.004621 0.539553 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.508083 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.017360 43 1 S 0.000875 2 F -0.000000 3 F 0.000159 4 O -0.001737 5 H -0.000303 6 N 0.000082 7 N 0.002782 8 N -0.035676 9 N -0.000017 10 N 0.000000 11 C -0.000251 12 C -0.000586 13 C 0.382542 14 C -0.039223 15 C 0.006245 16 C 0.000047 17 C -0.000001 18 C 0.000000 19 C -0.000002 20 C -0.000017 21 C -0.001900 22 C 0.000934 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 0.001148 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 -0.017360 43 H 0.527982 Mulliken charges: 1 1 S 0.384818 2 F -0.301207 3 F -0.308684 4 O -0.561749 5 H 0.343143 6 N -0.502151 7 N -0.278684 8 N -0.298143 9 N -0.493615 10 N -0.501442 11 C 0.208325 12 C 0.298010 13 C -0.034737 14 C 0.147618 15 C -0.007450 16 C -0.196128 17 C 0.337709 18 C -0.191454 19 C -0.154715 20 C 0.310577 21 C -0.057165 22 C 0.051839 23 C -0.331347 24 C 0.280704 25 C 0.061321 26 C -0.128154 27 C -0.090849 28 C 0.053801 29 C -0.084368 30 C -0.113235 31 C 0.259744 32 H 0.141703 33 H 0.163604 34 H 0.135693 35 H 0.133013 36 H 0.189838 37 H 0.198249 38 H 0.134166 39 H 0.150467 40 H 0.150474 41 H 0.149637 42 H 0.176587 43 H 0.174236 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.384818 2 F -0.301207 3 F -0.308684 4 O -0.218607 6 N -0.502151 7 N -0.278684 8 N -0.298143 9 N -0.493615 10 N -0.501442 11 C 0.350029 12 C 0.461614 13 C 0.316086 14 C 0.147618 15 C -0.007450 16 C -0.060435 17 C 0.337709 18 C -0.058441 19 C -0.154715 20 C 0.310577 21 C 0.132674 22 C 0.051839 23 C -0.133098 24 C 0.280704 25 C 0.061321 26 C 0.006012 27 C 0.059617 28 C 0.053801 29 C 0.066107 30 C 0.036401 31 C 0.259744 Electronic spatial extent (au): = 101769.0569 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4409 Y= -8.1483 Z= 4.7927 Tot= 9.4635 Quadrupole moment (field-independent basis, Debye-Ang): XX= -179.4769 YY= -295.3603 ZZ= -196.0064 XY= -7.6624 XZ= 35.7322 YZ= -41.3330 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.1377 YY= -71.7458 ZZ= 27.6081 XY= -7.6624 XZ= 35.7322 YZ= -41.3330 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1126.5666 YYY= -5384.7355 ZZZ= -5221.3236 XYY= -519.1701 XXY= -1381.0490 XXZ= -1151.2863 XZZ= 37.7147 YZZ= -2357.6002 YYZ= -2027.9609 XYZ= 187.8317 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7419.5964 YYYY= -77709.4545 ZZZZ= -109540.4737 XXXY= -8273.2942 XXXZ= -5375.2991 YYYX= -10117.3565 YYYZ= -37456.8783 ZZZX= -1077.4673 ZZZY= -51588.5646 XXYY= -12262.2487 XXZZ= -12469.9813 YYZZ= -35685.2063 XXYZ= -8997.6903 YYXZ= -935.9244 ZZXY= -70.3458 N-N= 2.824317314206D+03 E-N=-9.757326684526D+03 KE= 1.743634505619D+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 -0.001201539 0.001398158 0.003650646 2 9 -0.001458261 -0.002322407 -0.002467832 3 9 0.002517264 0.002287854 0.002208101 4 8 -0.002948227 0.001612385 -0.000041748 5 1 0.002976673 -0.000636285 -0.000247560 6 7 0.000077732 0.001195757 -0.001778704 7 7 0.000264443 -0.001624927 -0.000344485 8 7 -0.000758413 -0.001424551 -0.001635633 9 7 -0.000436208 0.000188106 0.001926070 10 7 -0.000213872 0.000308600 0.000716331 11 6 0.000310977 0.001632526 -0.002772181 12 6 -0.000351348 -0.000186737 0.004778530 13 6 0.001248075 0.000446816 0.003062683 14 6 -0.001422347 -0.003804354 -0.001016269 15 6 0.001904450 0.000740925 0.001996048 16 6 0.000529952 -0.001297765 -0.001266858 17 6 0.000894122 0.003084122 0.002821348 18 6 -0.001161172 -0.004787173 -0.000023461 19 6 0.002418611 0.010472404 0.001713290 20 6 -0.005501191 -0.007221953 -0.005039785 21 6 0.000001750 0.000263139 0.001285414 22 6 0.000436273 -0.002533981 -0.001619757 23 6 0.001531118 -0.002918086 -0.004373232 24 6 0.000060394 0.004269200 -0.000644054 25 6 -0.000280893 0.000321469 0.000623382 26 6 0.000304905 -0.001731016 -0.000319269 27 6 -0.000273565 -0.000723122 0.001377675 28 6 0.000335840 -0.000599984 -0.001062334 29 6 -0.000216596 0.001976990 0.000126682 30 6 0.000041126 0.000415136 -0.000272422 31 6 0.000339224 -0.000394140 -0.001156787 32 1 0.000040914 -0.000044275 0.000152619 33 1 0.000056187 0.000696912 0.000141946 34 1 -0.000320004 0.000345633 0.000812092 35 1 0.000303389 -0.000071589 -0.000327331 36 1 0.000296141 -0.000023606 -0.000068009 37 1 0.000264707 0.000110713 -0.000434664 38 1 -0.000252558 0.000749291 0.000380293 39 1 0.000177855 0.000004048 -0.000738677 40 1 0.000165904 -0.000454248 -0.000443718 41 1 -0.000259199 0.000118271 0.000760332 42 1 -0.000020578 -0.000571069 0.000189928 43 1 -0.000422055 0.000732813 -0.000628636 ------------------------------------------------------------------- Cartesian Forces: Max 0.010472404 RMS 0.001981540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006256101 RMS 0.001034905 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=-8.96330669D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02673720 RMS(Int)= 0.00019494 Iteration 2 RMS(Cart)= 0.00034694 RMS(Int)= 0.00001320 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35113 -0.00142 0.00000 -0.00505 -0.00505 3.34607 R2 3.20621 -0.00413 0.00000 -0.01147 -0.01147 3.19473 R3 2.53030 0.00361 0.00000 0.00628 0.00628 2.53658 R4 2.56519 0.00404 0.00000 0.00754 0.00754 2.57273 R5 1.82919 -0.00282 0.00000 -0.00524 -0.00524 1.82395 R6 2.66949 -0.00095 0.00000 -0.00217 -0.00217 2.66732 R7 2.56526 0.00020 0.00000 0.00073 0.00073 2.56599 R8 2.48199 0.00343 0.00000 0.00551 0.00551 2.48749 R9 2.55496 0.00089 0.00000 0.00130 0.00130 2.55626 R10 2.48728 0.00028 0.00000 0.00052 0.00052 2.48780 R11 2.54676 -0.00239 0.00000 -0.00454 -0.00455 2.54222 R12 2.71402 0.00131 0.00000 0.00326 0.00326 2.71728 R13 2.51988 0.00109 0.00000 0.00191 0.00191 2.52179 R14 2.53885 -0.00214 0.00000 -0.00370 -0.00370 2.53515 R15 2.18933 0.00081 0.00000 0.00063 0.00063 2.18995 R16 2.03617 -0.00015 0.00000 -0.00042 -0.00042 2.03576 R17 2.03511 -0.00055 0.00000 -0.00151 -0.00151 2.03360 R18 2.91530 0.00027 0.00000 0.00094 0.00094 2.91623 R19 2.04953 -0.00051 0.00000 -0.00145 -0.00145 2.04808 R20 2.05951 -0.00104 0.00000 -0.00297 -0.00297 2.05654 R21 2.95838 0.00025 0.00000 0.00096 0.00096 2.95934 R22 2.77323 -0.00019 0.00000 -0.00053 -0.00053 2.77270 R23 2.63511 -0.00065 0.00000 -0.00163 -0.00165 2.63347 R24 2.62816 0.00042 0.00000 0.00094 0.00093 2.62909 R25 2.61480 -0.00025 0.00000 -0.00078 -0.00079 2.61402 R26 2.04042 -0.00038 0.00000 -0.00104 -0.00104 2.03937 R27 2.63914 0.00030 0.00000 0.00061 0.00061 2.63975 R28 2.58329 0.00408 0.00000 0.00811 0.00813 2.59142 R29 2.04964 -0.00004 0.00000 -0.00011 -0.00011 2.04953 R30 2.56539 0.00156 0.00000 0.00314 0.00316 2.56855 R31 2.61736 -0.00162 0.00000 -0.00335 -0.00335 2.61401 R32 2.04221 -0.00003 0.00000 -0.00008 -0.00008 2.04214 R33 2.62455 0.00297 0.00000 0.00624 0.00624 2.63079 R34 2.03624 -0.00038 0.00000 -0.00104 -0.00104 2.03520 R35 2.77456 0.00002 0.00000 0.00006 0.00006 2.77462 R36 2.63973 0.00042 0.00000 0.00091 0.00091 2.64064 R37 2.64073 0.00070 0.00000 0.00150 0.00150 2.64223 R38 2.61166 -0.00040 0.00000 -0.00080 -0.00080 2.61086 R39 2.04432 -0.00081 0.00000 -0.00227 -0.00227 2.04205 R40 2.64080 0.00044 0.00000 0.00097 0.00097 2.64177 R41 2.04262 -0.00059 0.00000 -0.00165 -0.00165 2.04097 R42 2.64089 0.00040 0.00000 0.00087 0.00087 2.64176 R43 2.69893 -0.00046 0.00000 -0.00111 -0.00111 2.69782 R44 2.61167 -0.00070 0.00000 -0.00145 -0.00145 2.61022 R45 2.04283 -0.00053 0.00000 -0.00147 -0.00147 2.04136 R46 2.04183 -0.00055 0.00000 -0.00153 -0.00153 2.04030 A1 1.55115 -0.00004 0.00000 -0.00065 -0.00066 1.55049 A2 1.88803 0.00210 0.00000 0.01304 0.01304 1.90106 A3 1.78673 0.00081 0.00000 0.00490 0.00490 1.79163 A4 1.78190 0.00171 0.00000 0.00619 0.00619 1.78809 A5 1.91384 -0.00009 0.00000 -0.00098 -0.00099 1.91285 A6 2.09835 0.00141 0.00000 0.00651 0.00650 2.10485 A7 2.26004 -0.00130 0.00000 -0.00440 -0.00441 2.25563 A8 1.96070 -0.00111 0.00000 -0.00402 -0.00402 1.95668 A9 2.01521 -0.00196 0.00000 -0.00794 -0.00794 2.00728 A10 2.14782 0.00102 0.00000 0.00420 0.00420 2.15202 A11 2.12013 0.00094 0.00000 0.00374 0.00374 2.12386 A12 1.92689 -0.00046 0.00000 -0.00214 -0.00214 1.92475 A13 2.21646 0.00069 0.00000 0.00393 0.00393 2.22039 A14 2.13983 -0.00023 0.00000 -0.00179 -0.00179 2.13804 A15 1.93791 -0.00086 0.00000 -0.00380 -0.00380 1.93411 A16 1.87603 0.00046 0.00000 0.00467 0.00467 1.88070 A17 1.92015 0.00008 0.00000 -0.00217 -0.00217 1.91798 A18 1.92462 0.00033 0.00000 0.00333 0.00333 1.92796 A19 1.88464 0.00022 0.00000 -0.00072 -0.00073 1.88391 A20 1.92083 -0.00024 0.00000 -0.00135 -0.00135 1.91948 A21 1.83067 -0.00021 0.00000 -0.00018 -0.00017 1.83050 A22 1.93708 0.00011 0.00000 0.00548 0.00548 1.94255 A23 1.95521 0.00090 0.00000 0.00775 0.00775 1.96296 A24 1.91177 0.00061 0.00000 0.00105 0.00102 1.91278 A25 1.98109 -0.00111 0.00000 -0.01065 -0.01065 1.97044 A26 1.84961 -0.00028 0.00000 -0.00317 -0.00321 1.84640 A27 2.09182 -0.00052 0.00000 -0.00160 -0.00160 2.09022 A28 2.10766 0.00113 0.00000 0.00497 0.00497 2.11263 A29 2.07889 -0.00060 0.00000 -0.00292 -0.00292 2.07596 A30 2.08133 -0.00074 0.00000 -0.00456 -0.00460 2.07673 A31 2.13137 -0.00005 0.00000 0.00014 0.00012 2.13149 A32 2.06693 0.00081 0.00000 0.00557 0.00555 2.07248 A33 2.07087 -0.00111 0.00000 -0.00365 -0.00369 2.06718 A34 2.09061 0.00015 0.00000 0.00134 0.00130 2.09191 A35 2.11931 0.00099 0.00000 0.00335 0.00331 2.12263 A36 2.04185 0.00222 0.00000 0.01044 0.01043 2.05229 A37 2.07977 -0.00117 0.00000 -0.00508 -0.00515 2.07462 A38 2.15849 -0.00101 0.00000 -0.00408 -0.00414 2.15435 A39 2.15075 -0.00626 0.00000 -0.02398 -0.02392 2.12683 A40 2.06841 -0.00176 0.00000 -0.00707 -0.00708 2.06132 A41 2.12580 -0.00262 0.00000 -0.01053 -0.01054 2.11525 A42 2.08713 0.00440 0.00000 0.01792 0.01794 2.10507 A43 2.22952 0.00040 0.00000 0.00185 0.00183 2.23135 A44 2.04639 -0.00035 0.00000 -0.00175 -0.00177 2.04463 A45 2.00697 -0.00004 0.00000 0.00015 0.00013 2.00710 A46 1.96540 0.00092 0.00000 0.00365 0.00364 1.96905 A47 2.19037 0.00025 0.00000 0.00089 0.00088 2.19125 A48 2.12636 -0.00118 0.00000 -0.00486 -0.00487 2.12148 A49 1.94626 0.00059 0.00000 0.00242 0.00240 1.94866 A50 2.10417 -0.00063 0.00000 -0.00334 -0.00334 2.10083 A51 2.23272 0.00004 0.00000 0.00088 0.00088 2.23360 A52 2.00119 -0.00037 0.00000 -0.00133 -0.00134 1.99985 A53 2.08900 0.00089 0.00000 0.00350 0.00350 2.09250 A54 2.19292 -0.00052 0.00000 -0.00212 -0.00212 2.19080 A55 2.12500 -0.00104 0.00000 -0.00422 -0.00422 2.12077 A56 2.08043 0.00032 0.00000 0.00120 0.00120 2.08163 A57 2.07776 0.00072 0.00000 0.00302 0.00302 2.08078 A58 2.10726 -0.00048 0.00000 -0.00195 -0.00195 2.10531 A59 2.10167 0.00056 0.00000 0.00300 0.00300 2.10466 A60 2.07423 -0.00008 0.00000 -0.00104 -0.00104 2.07319 A61 2.09161 -0.00052 0.00000 -0.00214 -0.00214 2.08947 A62 2.10282 -0.00022 0.00000 -0.00194 -0.00194 2.10088 A63 2.08875 0.00075 0.00000 0.00408 0.00408 2.09283 A64 2.09113 0.00120 0.00000 0.00497 0.00497 2.09610 A65 2.09399 -0.00046 0.00000 -0.00194 -0.00194 2.09205 A66 2.09807 -0.00074 0.00000 -0.00303 -0.00303 2.09504 A67 2.09322 -0.00083 0.00000 -0.00362 -0.00362 2.08960 A68 2.08793 0.00081 0.00000 0.00428 0.00428 2.09222 A69 2.10203 0.00002 0.00000 -0.00066 -0.00066 2.10137 A70 2.10538 -0.00009 0.00000 -0.00028 -0.00028 2.10510 A71 2.07258 0.00065 0.00000 0.00391 0.00391 2.07649 A72 2.10522 -0.00056 0.00000 -0.00363 -0.00363 2.10159 A73 3.13983 0.00006 0.00000 0.00319 0.00319 3.14302 A74 3.14128 0.00000 0.00000 0.00023 0.00023 3.14151 D1 -0.00169 -0.00010 0.00000 -0.00669 -0.00669 -0.00838 D2 3.09103 -0.00027 0.00000 -0.01421 -0.01424 3.07679 D3 -0.00538 0.00015 0.00000 0.00892 0.00891 0.00353 D4 3.12667 0.00009 0.00000 0.00441 0.00441 3.13108 D5 -2.87864 -0.00042 0.00000 0.00366 0.00366 -2.87498 D6 -0.81561 0.00024 0.00000 0.00758 0.00757 -0.80804 D7 1.24805 0.00055 0.00000 0.01230 0.01231 1.26036 D8 0.00458 -0.00008 0.00000 -0.00216 -0.00215 0.00243 D9 3.13899 -0.00006 0.00000 -0.00233 -0.00233 3.13666 D10 -0.01487 0.00005 0.00000 0.00218 0.00218 -0.01269 D11 3.12811 0.00012 0.00000 0.00393 0.00393 3.13204 D12 -0.01620 -0.00004 0.00000 0.00024 0.00024 -0.01596 D13 -3.01382 -0.00001 0.00000 -0.00665 -0.00668 -3.02050 D14 0.00723 0.00006 0.00000 0.00118 0.00117 0.00840 D15 -3.12730 0.00004 0.00000 0.00135 0.00135 -3.12595 D16 0.02063 -0.00004 0.00000 -0.00172 -0.00172 0.01892 D17 -3.12227 -0.00011 0.00000 -0.00337 -0.00336 -3.12563 D18 3.00089 0.00024 0.00000 0.00722 0.00720 3.00808 D19 -0.14202 0.00017 0.00000 0.00557 0.00555 -0.13647 D20 1.72211 0.00033 0.00000 0.01666 0.01666 1.73877 D21 -0.38432 0.00014 0.00000 0.01188 0.01188 -0.37243 D22 -2.47577 0.00011 0.00000 0.01195 0.01196 -2.46381 D23 -1.24349 0.00018 0.00000 0.00763 0.00762 -1.23587 D24 2.93327 -0.00001 0.00000 0.00285 0.00285 2.93612 D25 0.84182 -0.00004 0.00000 0.00292 0.00292 0.84474 D26 0.00855 0.00002 0.00000 0.00247 0.00245 0.01101 D27 -3.08621 0.00015 0.00000 0.00951 0.00949 -3.07672 D28 -0.01304 0.00011 0.00000 0.00462 0.00461 -0.00843 D29 3.14026 0.00006 0.00000 0.00095 0.00093 3.14120 D30 1.21162 -0.00021 0.00000 -0.01295 -0.01296 1.19867 D31 -0.86847 -0.00053 0.00000 -0.01982 -0.01982 -0.88829 D32 -2.93173 0.00011 0.00000 -0.00977 -0.00977 -2.94150 D33 -2.99408 0.00004 0.00000 -0.00741 -0.00741 -3.00150 D34 1.20900 -0.00029 0.00000 -0.01428 -0.01428 1.19473 D35 -0.85426 0.00035 0.00000 -0.00423 -0.00423 -0.85848 D36 -0.89479 0.00007 0.00000 -0.00753 -0.00754 -0.90232 D37 -2.97489 -0.00025 0.00000 -0.01440 -0.01440 -2.98928 D38 1.24504 0.00039 0.00000 -0.00435 -0.00435 1.24069 D39 -0.08278 0.00041 0.00000 0.03791 0.03791 -0.04488 D40 -3.11812 0.00035 0.00000 0.03303 0.03302 -3.08510 D41 1.93044 0.00058 0.00000 0.04147 0.04148 1.97192 D42 -1.10490 0.00052 0.00000 0.03659 0.03659 -1.06831 D43 -2.20935 -0.00058 0.00000 0.02732 0.02733 -2.18202 D44 1.03849 -0.00064 0.00000 0.02245 0.02244 1.06094 D45 0.09497 -0.00015 0.00000 0.00556 0.00554 0.10051 D46 -3.01847 -0.00034 0.00000 -0.00545 -0.00546 -3.02393 D47 -1.97447 0.00025 0.00000 0.00767 0.00769 -1.96678 D48 1.19528 0.00006 0.00000 -0.00334 -0.00331 1.19197 D49 2.20988 0.00033 0.00000 0.01472 0.01470 2.22458 D50 -0.90355 0.00014 0.00000 0.00371 0.00370 -0.89986 D51 -3.06816 -0.00016 0.00000 -0.00805 -0.00805 -3.07621 D52 -0.01846 0.00021 0.00000 0.00713 0.00712 -0.01134 D53 -0.03107 0.00001 0.00000 -0.00278 -0.00278 -0.03385 D54 3.01863 0.00037 0.00000 0.01240 0.01239 3.03102 D55 0.05242 -0.00002 0.00000 -0.00041 -0.00042 0.05200 D56 3.12990 0.00014 0.00000 0.00479 0.00478 3.13467 D57 -2.98369 -0.00008 0.00000 -0.00533 -0.00534 -2.98904 D58 0.09378 0.00007 0.00000 -0.00013 -0.00015 0.09364 D59 -3.14016 -0.00026 0.00000 -0.01166 -0.01162 3.13141 D60 -0.07305 0.00017 0.00000 0.00457 0.00458 -0.06847 D61 0.08993 -0.00057 0.00000 -0.02601 -0.02601 0.06392 D62 -3.12615 -0.00014 0.00000 -0.00978 -0.00981 -3.13596 D63 -3.10566 0.00041 0.00000 0.01500 0.01503 -3.09063 D64 0.11697 -0.00004 0.00000 -0.00172 -0.00170 0.11527 D65 0.11125 0.00003 0.00000 -0.00121 -0.00120 0.11005 D66 -2.94930 -0.00042 0.00000 -0.01792 -0.01792 -2.96723 D67 -0.04711 -0.00007 0.00000 -0.00244 -0.00244 -0.04955 D68 3.00944 0.00040 0.00000 0.01509 0.01511 3.02455 D69 3.02069 0.00027 0.00000 0.00878 0.00875 3.02944 D70 -0.05461 0.00007 0.00000 0.00322 0.00322 -0.05139 D71 0.09162 0.00006 0.00000 0.00222 0.00222 0.09384 D72 -3.10308 -0.00007 0.00000 -0.00571 -0.00571 -3.10879 D73 -3.07759 0.00025 0.00000 0.01299 0.01299 -3.06460 D74 0.01090 0.00011 0.00000 0.00505 0.00506 0.01596 D75 0.01166 -0.00017 0.00000 -0.00975 -0.00976 0.00191 D76 3.14074 -0.00010 0.00000 -0.00579 -0.00580 3.13494 D77 -3.11951 -0.00010 0.00000 -0.00481 -0.00481 -3.12432 D78 0.00956 -0.00003 0.00000 -0.00084 -0.00085 0.00871 D79 -3.05110 -0.00000 0.00000 -0.00036 -0.00036 -3.05146 D80 0.08952 0.00000 0.00000 -0.00008 -0.00008 0.08944 D81 0.10359 -0.00006 0.00000 -0.00447 -0.00448 0.09911 D82 -3.03898 -0.00006 0.00000 -0.00420 -0.00420 -3.04318 D83 -3.13835 -0.00001 0.00000 -0.00053 -0.00053 -3.13888 D84 0.01218 -0.00004 0.00000 -0.00168 -0.00168 0.01049 D85 0.00421 -0.00002 0.00000 -0.00080 -0.00080 0.00341 D86 -3.12845 -0.00004 0.00000 -0.00196 -0.00196 -3.13040 D87 3.13844 0.00002 0.00000 0.00093 0.00093 3.13937 D88 -0.00255 0.00002 0.00000 0.00107 0.00107 -0.00148 D89 -0.00409 0.00003 0.00000 0.00119 0.00119 -0.00290 D90 3.13810 0.00003 0.00000 0.00133 0.00133 3.13944 D91 -0.00136 -0.00000 0.00000 -0.00012 -0.00012 -0.00148 D92 -3.13987 -0.00001 0.00000 -0.00040 -0.00039 -3.14026 D93 3.13144 0.00003 0.00000 0.00104 0.00104 3.13247 D94 -0.00707 0.00002 0.00000 0.00076 0.00076 -0.00631 D95 -0.00166 0.00002 0.00000 0.00067 0.00067 -0.00099 D96 3.14158 0.00000 0.00000 0.00016 0.00016 -3.14144 D97 3.13687 0.00002 0.00000 0.00094 0.00094 3.13781 D98 -0.00307 0.00001 0.00000 0.00043 0.00043 -0.00264 D99 0.00178 -0.00001 0.00000 -0.00029 -0.00029 0.00149 D100 -3.14048 -0.00001 0.00000 -0.00054 -0.00054 -3.14102 D101 -3.14147 0.00001 0.00000 0.00022 0.00022 -3.14125 D102 -0.00055 -0.00000 0.00000 -0.00002 -0.00002 -0.00057 D103 0.00113 -0.00002 0.00000 -0.00065 -0.00065 0.00048 D104 -3.14108 -0.00002 0.00000 -0.00080 -0.00080 3.14131 D105 -3.13979 -0.00001 0.00000 -0.00041 -0.00041 -3.14020 D106 0.00119 -0.00001 0.00000 -0.00055 -0.00055 0.00064 Item Value Threshold Converged? Maximum Force 0.006256 0.000002 NO RMS Force 0.001035 0.000001 NO Maximum Displacement 0.126133 0.000006 NO RMS Displacement 0.026852 0.000004 NO Predicted change in Energy=-4.550097D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232941 5.327668 7.764304 2 9 0 -0.215217 7.367006 1.468209 3 9 0 3.091042 10.105750 4.797053 4 8 0 2.785410 5.895756 5.081233 5 1 0 1.837943 5.714416 5.049267 6 7 0 4.825339 6.236961 1.503501 7 7 0 4.798735 8.236840 2.546642 8 7 0 4.714158 7.229691 3.445719 9 7 0 1.908906 7.702225 8.766933 10 7 0 -0.162103 9.192675 15.908280 11 6 0 4.869185 7.590317 1.402009 12 6 0 4.717726 6.048520 2.801815 13 6 0 4.468930 7.507477 4.835077 14 6 0 2.981446 7.289804 5.183631 15 6 0 2.083632 8.067022 4.162719 16 6 0 1.276350 7.360211 3.273476 17 6 0 0.549519 8.059578 2.326871 18 6 0 0.542881 9.456058 2.293568 19 6 0 1.387088 10.115728 3.149528 20 6 0 2.164822 9.450844 4.044253 21 6 0 2.623212 7.810698 6.507698 22 6 0 2.245571 7.093061 7.628336 23 6 0 1.779118 5.490152 9.384706 24 6 0 1.653135 6.827277 9.751201 25 6 0 1.266075 7.314529 11.081079 26 6 0 1.095595 6.440593 12.158021 27 6 0 0.727919 6.918701 13.401026 28 6 0 0.526082 8.289835 13.584218 29 6 0 0.696954 9.172750 12.513911 30 6 0 1.064107 8.684399 11.275116 31 6 0 0.146290 8.787315 14.867335 32 1 0 4.961626 8.110358 0.463109 33 1 0 4.643721 5.107762 3.319079 34 1 0 1.252467 6.281475 3.253230 35 1 0 -0.164080 9.960974 1.644304 36 1 0 2.637041 8.883646 6.635757 37 1 0 1.611854 4.617580 9.993415 38 1 0 1.255976 5.379009 12.035429 39 1 0 0.598482 6.239682 14.230878 40 1 0 0.540566 10.231632 12.659630 41 1 0 1.198874 9.356280 10.440777 42 1 0 4.755367 8.535870 5.022096 43 1 0 5.060316 6.837880 5.456562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056429 0.000000 3 F 5.689550 5.432611 0.000000 4 O 2.797645 4.921614 4.230628 0.000000 5 H 2.770745 4.446402 4.573585 0.965195 0.000000 6 N 6.837031 5.165797 5.368687 4.132541 4.665838 7 N 6.501583 5.201860 3.387239 3.994784 4.625154 8 N 5.331445 5.313017 3.568239 2.859083 3.624919 9 N 2.597843 7.608919 4.788979 4.197139 4.216334 10 N 9.327318 14.555120 11.613613 11.695403 11.576556 11 C 7.249011 5.089734 4.584268 4.555254 5.099992 12 C 5.596435 5.277390 4.805017 2.992144 3.668217 13 C 4.281541 5.770335 2.941265 2.343603 3.191088 14 C 3.327178 4.901936 2.844469 1.411483 1.951282 15 C 4.527446 3.610417 2.360861 2.459787 2.526081 16 C 5.021338 2.341753 3.626620 2.773063 2.485450 17 C 6.313709 1.342303 4.092427 4.155459 3.817232 18 C 7.058956 2.370669 3.630793 5.047352 4.823997 19 C 6.703518 3.598567 2.370211 4.847159 4.814959 20 C 5.553738 4.079579 1.361431 3.754877 3.883014 21 C 2.810127 5.800861 2.900419 2.393348 2.671717 22 C 1.770667 6.639103 4.219867 2.865781 2.952698 23 C 1.690579 8.376805 6.638632 4.438132 4.341634 24 C 2.555927 8.508231 6.112245 4.894730 4.835370 25 C 3.985404 9.726471 7.114098 6.349759 6.266590 26 C 4.672997 10.809650 8.461620 7.296112 7.184205 27 C 6.047240 11.978422 9.474702 8.631259 8.510836 28 C 6.749755 12.173693 9.332246 9.117945 9.011057 29 C 6.301006 11.229439 8.133390 8.387195 8.305591 30 C 4.995960 9.977355 6.934984 7.007396 6.941241 31 C 8.171678 13.479041 10.574517 10.540108 10.425875 32 H 8.276263 5.325646 5.124817 5.564840 6.044070 33 H 5.061644 5.669143 5.438300 2.679447 3.351711 34 H 4.713902 2.553189 4.515398 2.416669 1.972330 35 H 8.041619 2.600441 4.533940 6.085883 5.799580 36 H 3.752586 6.094187 2.253993 3.371356 3.633116 37 H 2.420518 9.142028 7.701310 5.209655 5.069395 38 H 4.381735 10.852772 8.837625 7.139120 7.018379 39 H 6.731998 12.838172 10.495541 9.413657 9.279771 40 H 7.132827 11.576925 8.266855 9.015057 8.944611 41 H 4.945960 9.298593 5.999469 6.573967 6.537581 42 H 4.916798 6.221179 2.298945 3.294606 4.058658 43 H 3.949742 6.634620 3.871945 2.490716 3.436823 6 7 8 9 10 6 N 0.000000 7 N 2.255741 0.000000 8 N 2.184052 1.352717 0.000000 9 N 7.963041 6.879604 6.033908 0.000000 10 N 15.527668 14.284849 13.525777 7.583492 0.000000 11 C 1.357864 1.316488 2.081066 7.938380 15.437399 12 C 1.316325 2.204637 1.345284 6.797562 14.334499 13 C 3.583383 2.424391 1.437921 4.695865 12.120322 14 C 4.248738 3.339630 2.454841 3.763042 11.336706 15 C 4.235271 3.164226 2.852171 4.621947 12.011188 16 C 4.121871 3.701886 3.444594 5.540323 12.847776 17 C 4.720435 4.258586 4.391441 6.591665 13.647161 18 C 5.415370 4.434279 4.866592 6.844444 13.635496 19 C 5.438364 3.941196 4.414333 6.136166 12.885565 20 C 4.884958 3.264068 3.433785 5.042507 12.092823 21 C 5.689288 4.539214 3.753044 2.371949 9.901453 22 C 6.700874 5.800905 4.858691 1.334476 8.874838 23 C 8.482368 7.963761 6.849234 2.300381 7.748164 24 C 8.856405 7.986697 7.020748 1.341542 6.841040 25 C 10.274216 9.282616 8.378257 2.432860 5.372988 26 C 11.290316 10.455541 9.466830 3.708458 4.818735 27 C 12.601774 11.667334 10.728231 4.845973 3.499918 28 C 12.986209 11.835812 11.020573 5.046159 2.586501 29 C 12.119882 10.818825 10.106706 4.203702 3.501445 30 C 10.752733 9.504420 8.760051 2.823000 4.819559 31 C 14.387143 13.181341 12.399392 6.441983 1.158874 32 H 2.147232 2.093715 3.119740 8.856589 16.308811 33 H 2.145787 3.226735 2.126871 6.624920 14.080854 34 H 3.978560 4.110807 3.594366 5.731524 13.062404 35 H 6.227552 5.330702 5.873859 7.754423 14.284653 36 H 6.175244 4.670347 4.150461 2.543197 9.690737 37 H 9.221037 8.871848 7.701930 3.332797 7.685314 38 H 11.153382 10.524040 9.442836 4.062845 5.617292 39 H 13.410908 12.575855 11.586136 5.806111 3.480278 40 H 12.600631 11.152745 10.551146 4.839767 3.482370 41 H 10.136878 8.748115 8.112364 2.458007 5.636720 42 H 4.203616 2.493826 2.047624 4.777145 11.963357 43 H 4.005373 3.239313 2.077698 4.651562 11.918772 11 12 13 14 15 11 C 0.000000 12 C 2.087950 0.000000 13 C 3.457313 2.514877 0.000000 14 C 4.237278 3.198203 1.543205 0.000000 15 C 3.950705 3.586762 2.540630 1.566014 0.000000 16 C 4.057560 3.712959 3.557084 2.561445 1.393570 17 C 4.442419 4.652298 4.685904 3.829869 2.392467 18 C 4.795078 5.412852 5.066566 4.357949 2.792322 19 C 4.642900 5.268419 4.375134 3.829543 2.389336 20 C 4.213857 4.431341 3.116246 2.575879 1.391254 21 C 5.582206 4.607150 2.509239 1.467248 2.419871 22 C 6.774789 5.522493 3.594074 2.560626 3.603516 23 C 8.813776 7.230604 5.657191 4.725819 5.831135 24 C 8.979655 7.634929 5.706107 4.779230 5.740508 25 C 10.331643 9.058856 7.021969 6.141905 7.007022 26 C 11.456597 10.040525 8.132843 7.274593 8.218658 27 C 12.711315 11.358655 9.365752 8.528873 9.407599 28 C 12.952145 11.783615 9.628375 8.809014 9.551976 29 C 11.974387 10.965957 8.715815 7.905529 8.537442 30 C 10.637380 9.596542 7.379165 6.536610 7.211572 31 C 14.319691 13.189989 10.998610 10.200724 10.902336 32 H 1.077275 3.127333 4.440756 5.184376 4.687413 33 H 3.144689 1.076134 2.843841 3.316779 4.002874 34 H 4.268574 3.502294 3.788265 2.780745 2.169374 35 H 5.568885 6.362324 6.137219 5.436572 3.870617 36 H 5.835005 5.202528 2.914122 2.183487 2.662528 37 H 9.657102 7.963237 6.566799 5.670149 6.791042 38 H 11.446168 9.883905 8.166916 7.319530 8.360023 39 H 13.588340 12.150234 10.240544 9.414560 10.339858 40 H 12.346964 11.494503 9.169335 8.396595 8.903038 41 H 9.914087 9.037552 6.747979 5.923299 6.469853 42 H 3.743267 3.334362 1.083796 2.173838 2.845438 43 H 4.128207 2.790724 1.088275 2.144861 3.470658 16 17 18 19 20 16 C 0.000000 17 C 1.383278 0.000000 18 C 2.427091 1.396893 0.000000 19 C 2.760525 2.367708 1.371319 0.000000 20 C 2.398796 2.737558 2.386548 1.359218 0.000000 21 C 3.532303 4.673485 4.979345 4.256580 2.994789 22 C 4.469404 5.649450 6.078047 5.471128 4.290841 23 C 6.410696 7.610972 8.218328 7.773486 6.660051 24 C 6.510523 7.606393 7.984951 7.380161 6.301919 25 C 7.807743 8.815028 9.073561 8.412542 7.408678 26 C 8.933840 9.978518 10.329857 9.733680 8.719982 27 C 10.151994 11.134197 11.395088 10.758657 9.799267 28 C 10.379716 11.259726 11.350732 10.628169 9.749069 29 C 9.434333 10.248740 10.225429 9.437010 8.600412 30 C 8.113246 8.984781 9.029692 8.257009 7.354209 31 C 11.735895 12.568033 12.597782 11.857962 11.029681 32 H 4.694906 4.789872 4.968581 4.900579 4.737469 33 H 4.051517 5.143946 6.064342 5.976130 5.053037 34 H 1.079191 2.124600 3.391525 3.838017 3.391608 35 H 3.390134 2.142529 1.084564 2.166973 3.382864 36 H 3.934116 4.858326 4.854664 3.903101 2.694550 37 H 7.265822 8.470644 9.156485 8.781740 7.684969 38 H 8.983173 10.096565 10.584644 10.070399 9.014695 39 H 11.035386 12.042417 12.363152 11.766136 10.795013 40 H 9.843085 10.558590 10.395035 9.548407 8.801850 41 H 7.440464 8.242486 8.174185 7.333110 6.469739 42 H 4.067358 5.017993 5.102612 4.165065 2.916210 43 H 4.399669 5.624482 6.104638 5.436846 4.148021 21 22 23 24 25 21 C 0.000000 22 C 1.383274 0.000000 23 C 3.791385 2.423165 0.000000 24 C 3.525405 2.219949 1.392154 0.000000 25 C 4.796229 3.595816 2.543471 1.468266 0.000000 26 C 6.011401 4.718707 3.010286 2.500631 1.397365 27 C 7.204565 5.971399 4.390512 3.766378 2.414217 28 C 7.396259 6.313591 5.200406 4.254567 2.786488 29 C 6.452925 5.531018 4.952225 3.748079 2.414517 30 C 5.091408 4.150568 3.779961 2.473494 1.398208 31 C 8.773395 7.725321 6.602775 5.682179 4.214114 32 H 6.488069 7.729963 9.827956 9.942890 11.270835 33 H 4.642802 5.316223 6.718928 7.298803 8.747968 34 H 3.848250 4.559220 6.204720 6.533151 7.895734 35 H 6.003773 7.059744 9.147573 8.879421 9.904632 36 H 1.080651 2.084385 4.450680 3.860404 4.909436 37 H 4.834157 3.481839 1.076981 2.223316 2.928500 38 H 6.191789 4.831121 2.704138 2.733662 2.158036 39 H 8.137268 6.858185 5.043915 4.639511 3.394438 40 H 6.931421 6.170218 5.894131 4.613719 3.395244 41 H 4.459448 3.758665 4.049558 2.660399 2.140853 42 H 2.697958 3.895288 6.096460 5.908263 7.097754 43 H 2.826789 3.564339 5.292725 5.482054 6.801371 26 27 28 29 30 26 C 0.000000 27 C 1.381605 0.000000 28 C 2.403763 1.397966 0.000000 29 C 2.783928 2.422534 1.397960 0.000000 30 C 2.411468 2.783919 2.403560 1.381268 0.000000 31 C 3.707920 2.445420 1.427627 2.447529 3.709046 32 H 12.430015 13.665065 13.851706 12.827234 11.507375 33 H 9.617303 10.966250 11.508849 10.800279 9.428917 34 H 8.907594 10.181305 10.549429 9.717422 8.376167 35 H 11.158768 12.176683 12.076033 10.932110 9.792376 36 H 6.232171 7.298946 7.286279 6.196790 4.902802 37 H 2.876703 4.205747 5.249593 5.285785 4.299047 38 H 1.080607 2.124699 3.377040 3.864443 3.397130 39 H 2.141080 1.080034 2.150939 3.400083 3.863933 40 H 3.864149 3.400042 2.150732 1.080242 2.141239 41 H 3.385383 3.863504 3.386912 2.140908 1.079679 42 H 8.288880 9.436209 9.552870 8.544216 7.262763 43 H 7.796563 9.049348 9.419460 8.619554 7.296224 31 32 33 34 35 31 C 0.000000 32 H 15.202877 0.000000 33 H 12.927808 4.156106 0.000000 34 H 11.932741 4.988731 3.589225 0.000000 35 H 13.278643 5.576098 7.033740 4.258399 0.000000 36 H 8.600698 6.641028 5.411508 4.486628 5.824218 37 H 6.579489 10.688648 7.347057 6.951821 10.070425 38 H 4.568112 12.454344 9.355487 8.828447 11.444931 39 H 2.664581 14.563238 11.692414 10.997191 13.147295 40 H 2.667484 13.145368 11.416471 10.226970 11.041159 41 H 4.585419 10.736130 8.979725 7.817809 8.921953 42 H 10.873617 4.583445 3.829446 4.525648 6.135256 43 H 10.794007 5.153981 2.781312 4.434408 7.182015 36 37 38 39 40 36 H 0.000000 37 H 5.524871 0.000000 38 H 6.583789 2.208222 0.000000 39 H 8.296513 4.649111 2.448071 0.000000 40 H 6.519150 6.306659 4.944632 4.290436 0.000000 41 H 4.095105 4.777653 4.285424 4.943532 2.474453 42 H 2.685546 7.067438 8.449754 10.361170 8.886624 43 H 3.383477 6.115935 7.738397 9.861765 9.155866 41 42 43 41 H 0.000000 42 H 6.533286 0.000000 43 H 6.789364 1.779023 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): 0.3358596 0.0584376 0.0556841 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 2822.9810122962 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 = 2822.9457619888 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.032352 0.014886 -0.008632 Rot= 0.999999 -0.000247 -0.000081 0.001063 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3227. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2274 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2476 1723. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79835877 A.U. after 13 cycles NFock= 13 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 -0.000101442 0.001267786 0.001491526 2 9 -0.001053898 -0.000793946 -0.000836384 3 9 0.001340631 0.001425662 0.002032641 4 8 -0.000278149 0.001675879 0.001076026 5 1 0.000509163 -0.000045717 0.000151637 6 7 0.000304607 -0.000737168 -0.000953234 7 7 0.000175412 0.001123877 0.001062787 8 7 -0.000401781 0.000645708 -0.002183838 9 7 -0.000538253 -0.000721102 0.001838817 10 7 -0.000008913 -0.000071786 0.000049629 11 6 -0.000254831 -0.001269493 0.001703965 12 6 0.000057887 0.000440306 0.000142119 13 6 0.000752562 -0.000079784 0.001002101 14 6 -0.000946779 -0.001723744 -0.001960811 15 6 0.001909879 0.000202417 0.001861410 16 6 -0.000213099 -0.000296775 -0.000501873 17 6 0.000919668 0.002243748 0.000689179 18 6 -0.000368348 -0.004124161 -0.000152235 19 6 0.001117331 0.005965699 0.000676557 20 6 -0.003624466 -0.004830148 -0.002519328 21 6 -0.000056913 0.000024415 0.000544412 22 6 0.000358095 -0.000998749 -0.002015121 23 6 0.000148473 -0.001663345 -0.002199188 24 6 0.000289450 0.002764196 0.000099263 25 6 -0.000096969 0.000002583 0.000254050 26 6 0.000123733 -0.000187656 -0.000451469 27 6 -0.000145566 0.000364806 0.000463994 28 6 0.000127886 -0.000501513 -0.000327843 29 6 -0.000138294 0.000271112 0.000363072 30 6 0.000202361 -0.000534769 -0.000411814 31 6 -0.000035866 0.000264053 0.000097391 32 1 -0.000065723 -0.000041195 0.000159592 33 1 0.000006679 0.000034497 -0.000259555 34 1 -0.000333805 0.000168955 -0.000173187 35 1 -0.000044654 -0.000030754 -0.000154566 36 1 0.000217339 0.000291961 -0.000334606 37 1 0.000021383 -0.000035599 0.000043484 38 1 -0.000042175 0.000065133 0.000049633 39 1 0.000002421 0.000033924 -0.000027863 40 1 0.000014433 -0.000076883 -0.000013912 41 1 -0.000021843 0.000081173 0.000006112 42 1 0.000019902 -0.000520788 -0.000271821 43 1 0.000152471 -0.000072813 -0.000110748 ------------------------------------------------------------------- Cartesian Forces: Max 0.005965699 RMS 0.001184594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003415813 RMS 0.000584156 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= -5.06D-04 DEPred=-4.55D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 5.0454D-01 3.7102D-01 Trust test= 1.11D+00 RLast= 1.24D-01 DXMaxT set to 3.71D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00316 0.01184 0.01196 0.01218 Eigenvalues --- 0.01375 0.01529 0.01610 0.01660 0.01716 Eigenvalues --- 0.01720 0.01749 0.01840 0.01874 0.01988 Eigenvalues --- 0.02079 0.02114 0.02122 0.02128 0.02184 Eigenvalues --- 0.02192 0.02210 0.02225 0.02226 0.02235 Eigenvalues --- 0.02256 0.02259 0.02267 0.02274 0.02283 Eigenvalues --- 0.02306 0.02355 0.02451 0.02503 0.02523 Eigenvalues --- 0.02551 0.02591 0.04559 0.05535 0.05575 Eigenvalues --- 0.06490 0.07825 0.09202 0.12640 0.13194 Eigenvalues --- 0.15970 0.15975 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16135 Eigenvalues --- 0.16528 0.17290 0.18368 0.22002 0.22016 Eigenvalues --- 0.22079 0.22973 0.23456 0.23521 0.23652 Eigenvalues --- 0.23792 0.24066 0.24445 0.24798 0.24908 Eigenvalues --- 0.24960 0.24973 0.24982 0.24998 0.24999 Eigenvalues --- 0.25000 0.26320 0.27807 0.28099 0.28811 Eigenvalues --- 0.34573 0.34898 0.35442 0.35481 0.35786 Eigenvalues --- 0.35871 0.35886 0.35920 0.35952 0.35973 Eigenvalues --- 0.36022 0.36060 0.36295 0.36316 0.36364 Eigenvalues --- 0.40054 0.41275 0.42155 0.42894 0.42935 Eigenvalues --- 0.43385 0.44262 0.45004 0.46078 0.46154 Eigenvalues --- 0.46913 0.47042 0.47283 0.47587 0.47988 Eigenvalues --- 0.48909 0.49294 0.52086 0.52359 0.52623 Eigenvalues --- 0.54011 0.54220 0.54379 0.56370 0.57247 Eigenvalues --- 0.60248 0.63818 1.28765 RFO step: Lambda=-1.31464603D-03 EMin= 2.29698443D-03 Quartic linear search produced a step of 0.15088. Iteration 1 RMS(Cart)= 0.09203883 RMS(Int)= 0.00447405 Iteration 2 RMS(Cart)= 0.00747751 RMS(Int)= 0.00006003 Iteration 3 RMS(Cart)= 0.00004520 RMS(Int)= 0.00005544 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34607 -0.00103 -0.00076 -0.01117 -0.01194 3.33414 R2 3.19473 -0.00146 -0.00173 -0.02047 -0.02221 3.17252 R3 2.53658 0.00154 0.00095 0.01175 0.01270 2.54929 R4 2.57273 0.00272 0.00114 0.01632 0.01746 2.59019 R5 1.82395 -0.00050 -0.00079 -0.00823 -0.00902 1.81494 R6 2.66732 -0.00173 -0.00033 -0.00767 -0.00800 2.65932 R7 2.56599 -0.00013 0.00011 0.00076 0.00086 2.56685 R8 2.48749 -0.00044 0.00083 0.00672 0.00755 2.49504 R9 2.55626 -0.00121 0.00020 -0.00091 -0.00071 2.55556 R10 2.48780 0.00013 0.00008 0.00094 0.00101 2.48881 R11 2.54222 0.00014 -0.00069 -0.00590 -0.00658 2.53564 R12 2.71728 0.00024 0.00049 0.00515 0.00565 2.72292 R13 2.52179 0.00130 0.00029 0.00530 0.00559 2.52739 R14 2.53515 -0.00112 -0.00056 -0.00736 -0.00792 2.52723 R15 2.18995 0.00002 0.00009 0.00088 0.00097 2.19093 R16 2.03576 -0.00017 -0.00006 -0.00111 -0.00117 2.03458 R17 2.03360 -0.00015 -0.00023 -0.00255 -0.00278 2.03082 R18 2.91623 0.00060 0.00014 0.00379 0.00393 2.92016 R19 2.04808 -0.00054 -0.00022 -0.00376 -0.00398 2.04410 R20 2.05654 0.00007 -0.00045 -0.00382 -0.00427 2.05227 R21 2.95934 -0.00044 0.00014 -0.00069 -0.00055 2.95879 R22 2.77270 -0.00028 -0.00008 -0.00164 -0.00172 2.77097 R23 2.63347 0.00044 -0.00025 -0.00127 -0.00157 2.63190 R24 2.62909 -0.00043 0.00014 0.00023 0.00042 2.62951 R25 2.61402 -0.00016 -0.00012 -0.00163 -0.00185 2.61216 R26 2.03937 -0.00016 -0.00016 -0.00194 -0.00209 2.03728 R27 2.63975 -0.00125 0.00009 -0.00242 -0.00238 2.63737 R28 2.59142 0.00229 0.00123 0.01649 0.01776 2.60918 R29 2.04953 0.00011 -0.00002 0.00020 0.00018 2.04971 R30 2.56855 0.00129 0.00048 0.00731 0.00789 2.57644 R31 2.61401 -0.00077 -0.00051 -0.00647 -0.00697 2.60704 R32 2.04214 0.00025 -0.00001 0.00073 0.00072 2.04285 R33 2.63079 0.00159 0.00094 0.01244 0.01338 2.64417 R34 2.03520 0.00005 -0.00016 -0.00125 -0.00141 2.03379 R35 2.77462 -0.00004 0.00001 -0.00005 -0.00004 2.77458 R36 2.64064 -0.00003 0.00014 0.00116 0.00130 2.64194 R37 2.64223 -0.00032 0.00023 0.00119 0.00142 2.64365 R38 2.61086 0.00040 -0.00012 -0.00009 -0.00021 2.61065 R39 2.04205 -0.00008 -0.00034 -0.00334 -0.00369 2.03837 R40 2.64177 -0.00028 0.00015 0.00061 0.00076 2.64253 R41 2.04097 -0.00004 -0.00025 -0.00239 -0.00264 2.03833 R42 2.64176 -0.00007 0.00013 0.00100 0.00113 2.64289 R43 2.69782 0.00021 -0.00017 -0.00090 -0.00107 2.69676 R44 2.61022 0.00029 -0.00022 -0.00129 -0.00151 2.60871 R45 2.04136 -0.00008 -0.00022 -0.00226 -0.00248 2.03888 R46 2.04030 0.00004 -0.00023 -0.00194 -0.00217 2.03813 A1 1.55049 0.00043 -0.00010 0.00081 0.00070 1.55118 A2 1.90106 0.00024 0.00197 0.01942 0.02138 1.92245 A3 1.79163 -0.00119 0.00074 0.00094 0.00168 1.79331 A4 1.78809 -0.00127 0.00093 0.00175 0.00271 1.79080 A5 1.91285 0.00079 -0.00015 0.00240 0.00221 1.91506 A6 2.10485 -0.00071 0.00098 0.00598 0.00689 2.11174 A7 2.25563 -0.00006 -0.00067 -0.00575 -0.00650 2.24913 A8 1.95668 0.00012 -0.00061 -0.00456 -0.00515 1.95152 A9 2.00728 0.00146 -0.00120 -0.00313 -0.00433 2.00294 A10 2.15202 -0.00069 0.00063 0.00218 0.00281 2.15483 A11 2.12386 -0.00077 0.00056 0.00093 0.00149 2.12536 A12 1.92475 0.00022 -0.00032 -0.00191 -0.00222 1.92253 A13 2.22039 -0.00032 0.00059 0.00324 0.00382 2.22421 A14 2.13804 0.00010 -0.00027 -0.00135 -0.00164 2.13640 A15 1.93411 0.00017 -0.00057 -0.00433 -0.00491 1.92920 A16 1.88070 -0.00035 0.00070 0.00101 0.00173 1.88243 A17 1.91798 -0.00001 -0.00033 -0.00172 -0.00205 1.91593 A18 1.92796 0.00010 0.00050 0.00483 0.00533 1.93329 A19 1.88391 0.00008 -0.00011 0.00180 0.00168 1.88559 A20 1.91948 0.00001 -0.00020 -0.00166 -0.00187 1.91762 A21 1.83050 -0.00033 -0.00002 -0.00010 -0.00019 1.83031 A22 1.94255 0.00048 0.00083 0.01449 0.01529 1.95784 A23 1.96296 0.00006 0.00117 0.00775 0.00893 1.97189 A24 1.91278 0.00076 0.00015 0.00852 0.00847 1.92125 A25 1.97044 -0.00008 -0.00161 -0.01770 -0.01930 1.95113 A26 1.84640 -0.00082 -0.00048 -0.01200 -0.01253 1.83388 A27 2.09022 0.00077 -0.00024 0.00217 0.00180 2.09203 A28 2.11263 -0.00001 0.00075 0.00734 0.00795 2.12058 A29 2.07596 -0.00074 -0.00044 -0.00714 -0.00766 2.06830 A30 2.07673 -0.00024 -0.00069 -0.00838 -0.00926 2.06746 A31 2.13149 0.00048 0.00002 0.00381 0.00381 2.13530 A32 2.07248 -0.00024 0.00084 0.00584 0.00667 2.07915 A33 2.06718 -0.00030 -0.00056 -0.00636 -0.00691 2.06027 A34 2.09191 -0.00029 0.00020 0.00045 0.00066 2.09257 A35 2.12263 0.00059 0.00050 0.00663 0.00697 2.12960 A36 2.05229 0.00138 0.00157 0.02160 0.02316 2.07545 A37 2.07462 -0.00078 -0.00078 -0.01173 -0.01259 2.06204 A38 2.15435 -0.00060 -0.00062 -0.00898 -0.00968 2.14467 A39 2.12683 -0.00342 -0.00361 -0.04785 -0.05117 2.07565 A40 2.06132 -0.00117 -0.00107 -0.01497 -0.01631 2.04501 A41 2.11525 -0.00125 -0.00159 -0.02003 -0.02190 2.09336 A42 2.10507 0.00246 0.00271 0.03672 0.03946 2.14452 A43 2.23135 -0.00043 0.00028 0.00014 0.00040 2.23175 A44 2.04463 -0.00021 -0.00027 -0.00441 -0.00469 2.03994 A45 2.00710 0.00063 0.00002 0.00438 0.00438 2.01148 A46 1.96905 -0.00021 0.00055 0.00408 0.00462 1.97366 A47 2.19125 -0.00030 0.00013 -0.00028 -0.00016 2.19110 A48 2.12148 0.00052 -0.00073 -0.00417 -0.00492 2.11657 A49 1.94866 0.00010 0.00036 0.00360 0.00396 1.95262 A50 2.10083 -0.00004 -0.00050 -0.00457 -0.00507 2.09576 A51 2.23360 -0.00006 0.00013 0.00102 0.00116 2.23476 A52 1.99985 -0.00044 -0.00020 -0.00389 -0.00408 1.99577 A53 2.09250 0.00039 0.00053 0.00657 0.00709 2.09959 A54 2.19080 0.00005 -0.00032 -0.00270 -0.00302 2.18778 A55 2.12077 0.00019 -0.00064 -0.00482 -0.00546 2.11531 A56 2.08163 -0.00025 0.00018 0.00044 0.00062 2.08225 A57 2.08078 0.00006 0.00046 0.00439 0.00484 2.08562 A58 2.10531 -0.00006 -0.00029 -0.00293 -0.00323 2.10208 A59 2.10466 0.00008 0.00045 0.00457 0.00502 2.10968 A60 2.07319 -0.00002 -0.00016 -0.00162 -0.00178 2.07141 A61 2.08947 -0.00004 -0.00032 -0.00305 -0.00337 2.08610 A62 2.10088 0.00003 -0.00029 -0.00247 -0.00276 2.09812 A63 2.09283 0.00001 0.00062 0.00552 0.00613 2.09896 A64 2.09610 0.00008 0.00075 0.00713 0.00788 2.10398 A65 2.09205 0.00004 -0.00029 -0.00243 -0.00272 2.08932 A66 2.09504 -0.00012 -0.00046 -0.00470 -0.00516 2.08988 A67 2.08960 -0.00005 -0.00055 -0.00520 -0.00574 2.08386 A68 2.09222 0.00003 0.00065 0.00598 0.00662 2.09884 A69 2.10137 0.00002 -0.00010 -0.00078 -0.00088 2.10048 A70 2.10510 0.00002 -0.00004 -0.00034 -0.00038 2.10472 A71 2.07649 0.00007 0.00059 0.00581 0.00640 2.08289 A72 2.10159 -0.00008 -0.00055 -0.00547 -0.00602 2.09557 A73 3.14302 -0.00018 0.00048 -0.00772 -0.00724 3.13578 A74 3.14151 -0.00002 0.00003 -0.00070 -0.00067 3.14085 D1 -0.00838 0.00017 -0.00101 0.00350 0.00250 -0.00588 D2 3.07679 0.00021 -0.00215 -0.00414 -0.00631 3.07048 D3 0.00353 -0.00019 0.00134 -0.00182 -0.00048 0.00304 D4 3.13108 -0.00004 0.00067 0.00239 0.00304 3.13412 D5 -2.87498 -0.00050 0.00055 -0.00778 -0.00723 -2.88221 D6 -0.80804 0.00046 0.00114 0.00973 0.01081 -0.79723 D7 1.26036 -0.00021 0.00186 0.00953 0.01145 1.27182 D8 0.00243 0.00011 -0.00032 0.00217 0.00187 0.00430 D9 3.13666 0.00005 -0.00035 -0.00110 -0.00146 3.13520 D10 -0.01269 -0.00008 0.00033 0.00009 0.00041 -0.01228 D11 3.13204 0.00001 0.00059 0.00614 0.00672 3.13876 D12 -0.01596 0.00004 0.00004 0.00321 0.00328 -0.01269 D13 -3.02050 -0.00009 -0.00101 -0.01443 -0.01555 -3.03605 D14 0.00840 -0.00009 0.00018 -0.00342 -0.00326 0.00515 D15 -3.12595 -0.00004 0.00020 -0.00021 -0.00001 -3.12595 D16 0.01892 0.00004 -0.00026 -0.00219 -0.00245 0.01647 D17 -3.12563 -0.00003 -0.00051 -0.00789 -0.00837 -3.13400 D18 3.00808 0.00014 0.00109 0.01873 0.01975 3.02783 D19 -0.13647 0.00006 0.00084 0.01303 0.01382 -0.12264 D20 1.73877 0.00003 0.00251 0.02314 0.02565 1.76442 D21 -0.37243 0.00003 0.00179 0.01917 0.02097 -0.35146 D22 -2.46381 0.00023 0.00180 0.02156 0.02338 -2.44044 D23 -1.23587 -0.00019 0.00115 0.00065 0.00179 -1.23408 D24 2.93612 -0.00019 0.00043 -0.00332 -0.00289 2.93322 D25 0.84474 0.00001 0.00044 -0.00093 -0.00049 0.84425 D26 0.01101 -0.00010 0.00037 -0.00425 -0.00389 0.00711 D27 -3.07672 -0.00011 0.00143 0.00291 0.00434 -3.07238 D28 -0.00843 -0.00004 0.00070 0.00293 0.00361 -0.00482 D29 3.14120 0.00006 0.00014 0.00549 0.00562 -3.13636 D30 1.19867 0.00058 -0.00196 0.03667 0.03469 1.23336 D31 -0.88829 -0.00019 -0.00299 0.01535 0.01235 -0.87594 D32 -2.94150 0.00038 -0.00147 0.03575 0.03432 -2.90718 D33 -3.00150 0.00031 -0.00112 0.03827 0.03712 -2.96437 D34 1.19473 -0.00045 -0.00215 0.01695 0.01478 1.20950 D35 -0.85848 0.00011 -0.00064 0.03735 0.03675 -0.82173 D36 -0.90232 0.00044 -0.00114 0.04022 0.03907 -0.86325 D37 -2.98928 -0.00033 -0.00217 0.01891 0.01672 -2.97256 D38 1.24069 0.00024 -0.00066 0.03931 0.03870 1.27939 D39 -0.04488 -0.00061 0.00572 -0.14755 -0.14185 -0.18672 D40 -3.08510 -0.00086 0.00498 -0.17460 -0.16975 3.02834 D41 1.97192 -0.00028 0.00626 -0.13412 -0.12774 1.84418 D42 -1.06831 -0.00053 0.00552 -0.16117 -0.15564 -1.22395 D43 -2.18202 -0.00044 0.00412 -0.15775 -0.15356 -2.33559 D44 1.06094 -0.00069 0.00339 -0.18480 -0.18147 0.87947 D45 0.10051 -0.00031 0.00084 -0.00697 -0.00616 0.09436 D46 -3.02393 -0.00024 -0.00082 -0.01555 -0.01638 -3.04030 D47 -1.96678 0.00013 0.00116 0.00008 0.00135 -1.96543 D48 1.19197 0.00021 -0.00050 -0.00850 -0.00887 1.18310 D49 2.22458 -0.00022 0.00222 0.00749 0.00960 2.23418 D50 -0.89986 -0.00015 0.00056 -0.00109 -0.00062 -0.90048 D51 -3.07621 -0.00002 -0.00121 -0.01591 -0.01714 -3.09335 D52 -0.01134 -0.00002 0.00107 0.00379 0.00486 -0.00648 D53 -0.03385 0.00027 -0.00042 0.01141 0.01082 -0.02303 D54 3.03102 0.00027 0.00187 0.03111 0.03282 3.06384 D55 0.05200 -0.00042 -0.00006 -0.01799 -0.01816 0.03384 D56 3.13467 0.00015 0.00072 0.01407 0.01471 -3.13380 D57 -2.98904 -0.00075 -0.00081 -0.04536 -0.04621 -3.03525 D58 0.09364 -0.00019 -0.00002 -0.01329 -0.01335 0.08029 D59 3.13141 0.00009 -0.00175 -0.01248 -0.01424 3.11717 D60 -0.06847 -0.00002 0.00069 0.00182 0.00244 -0.06603 D61 0.06392 0.00006 -0.00392 -0.03145 -0.03542 0.02850 D62 -3.13596 -0.00005 -0.00148 -0.01714 -0.01874 3.12849 D63 -3.09063 -0.00022 0.00227 0.00526 0.00749 -3.08315 D64 0.11527 -0.00013 -0.00026 -0.00916 -0.00943 0.10585 D65 0.11005 -0.00011 -0.00018 -0.00903 -0.00925 0.10081 D66 -2.96723 -0.00002 -0.00270 -0.02344 -0.02616 -2.99339 D67 -0.04955 0.00014 -0.00037 0.00622 0.00584 -0.04371 D68 3.02455 0.00005 0.00228 0.02131 0.02357 3.04812 D69 3.02944 0.00057 0.00132 0.03822 0.03941 3.06885 D70 -0.05139 -0.00002 0.00049 0.00490 0.00540 -0.04599 D71 0.09384 0.00007 0.00033 0.00643 0.00675 0.10058 D72 -3.10879 0.00009 -0.00086 -0.00157 -0.00244 -3.11122 D73 -3.06460 -0.00001 0.00196 0.01479 0.01675 -3.04785 D74 0.01596 0.00001 0.00076 0.00678 0.00757 0.02353 D75 0.00191 0.00018 -0.00147 -0.00014 -0.00162 0.00028 D76 3.13494 0.00007 -0.00087 -0.00283 -0.00371 3.13124 D77 -3.12432 0.00001 -0.00073 -0.00470 -0.00544 -3.12976 D78 0.00871 -0.00010 -0.00013 -0.00739 -0.00752 0.00120 D79 -3.05146 -0.00010 -0.00005 -0.00733 -0.00738 -3.05884 D80 0.08944 -0.00007 -0.00001 -0.00567 -0.00569 0.08375 D81 0.09911 0.00002 -0.00068 -0.00446 -0.00513 0.09398 D82 -3.04318 0.00004 -0.00063 -0.00280 -0.00344 -3.04661 D83 -3.13888 0.00002 -0.00008 0.00036 0.00028 -3.13860 D84 0.01049 0.00000 -0.00025 -0.00180 -0.00206 0.00844 D85 0.00341 -0.00000 -0.00012 -0.00130 -0.00142 0.00199 D86 -3.13040 -0.00002 -0.00030 -0.00346 -0.00375 -3.13416 D87 3.13937 -0.00002 0.00014 -0.00008 0.00006 3.13943 D88 -0.00148 -0.00001 0.00016 0.00081 0.00097 -0.00051 D89 -0.00290 -0.00000 0.00018 0.00154 0.00172 -0.00118 D90 3.13944 0.00001 0.00020 0.00242 0.00263 -3.14112 D91 -0.00148 0.00001 -0.00002 0.00015 0.00013 -0.00135 D92 -3.14026 -0.00000 -0.00006 -0.00071 -0.00077 -3.14103 D93 3.13247 0.00002 0.00016 0.00230 0.00245 3.13492 D94 -0.00631 0.00001 0.00011 0.00144 0.00155 -0.00476 D95 -0.00099 -0.00000 0.00010 0.00078 0.00088 -0.00010 D96 -3.14144 -0.00001 0.00002 -0.00010 -0.00008 -3.14151 D97 3.13781 0.00001 0.00014 0.00162 0.00177 3.13958 D98 -0.00264 0.00000 0.00006 0.00074 0.00081 -0.00183 D99 0.00149 -0.00000 -0.00004 -0.00054 -0.00058 0.00090 D100 -3.14102 -0.00000 -0.00008 -0.00092 -0.00100 3.14116 D101 -3.14125 0.00000 0.00003 0.00034 0.00038 -3.14087 D102 -0.00057 -0.00000 -0.00000 -0.00004 -0.00004 -0.00061 D103 0.00048 0.00000 -0.00010 -0.00063 -0.00073 -0.00025 D104 3.14131 -0.00001 -0.00012 -0.00152 -0.00164 3.13967 D105 -3.14020 0.00001 -0.00006 -0.00025 -0.00031 -3.14051 D106 0.00064 -0.00001 -0.00008 -0.00114 -0.00122 -0.00059 Item Value Threshold Converged? Maximum Force 0.003416 0.000002 NO RMS Force 0.000584 0.000001 NO Maximum Displacement 0.571375 0.000006 NO RMS Displacement 0.094816 0.000004 NO Predicted change in Energy=-7.895491D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.214990 5.317499 7.778207 2 9 0 0.000624 7.420703 1.267208 3 9 0 2.789096 10.070714 5.099412 4 8 0 2.760216 5.848270 5.078083 5 1 0 1.821576 5.648319 5.040846 6 7 0 4.825768 6.259687 1.482782 7 7 0 4.825819 8.232986 2.570973 8 7 0 4.697529 7.208492 3.444348 9 7 0 1.909794 7.705805 8.755339 10 7 0 -0.123406 9.222769 15.902293 11 6 0 4.902682 7.613927 1.411056 12 6 0 4.687368 6.043898 2.777976 13 6 0 4.450298 7.452198 4.842812 14 6 0 2.956226 7.238467 5.174432 15 6 0 2.062291 8.032785 4.163774 16 6 0 1.374442 7.351653 3.162451 17 6 0 0.640193 8.086717 2.250692 18 6 0 0.507927 9.472334 2.352518 19 6 0 1.226221 10.141978 3.323090 20 6 0 2.001467 9.422792 4.183674 21 6 0 2.609304 7.775435 6.494073 22 6 0 2.232413 7.074757 7.621130 23 6 0 1.777641 5.498869 9.388888 24 6 0 1.657466 6.845886 9.748004 25 6 0 1.277668 7.340000 11.077421 26 6 0 1.105283 6.464265 12.153489 27 6 0 0.744285 6.945892 13.396970 28 6 0 0.552972 8.319631 13.574952 29 6 0 0.724215 9.205527 12.506388 30 6 0 1.084121 8.712295 11.268290 31 6 0 0.180120 8.821435 14.857792 32 1 0 5.027027 8.153409 0.487647 33 1 0 4.587183 5.096570 3.275401 34 1 0 1.435568 6.281611 3.046109 35 1 0 -0.192636 9.969481 1.690289 36 1 0 2.643552 8.849794 6.609002 37 1 0 1.616452 4.631297 10.005019 38 1 0 1.255405 5.402927 12.032971 39 1 0 0.612777 6.267001 14.224783 40 1 0 0.574985 10.264535 12.648954 41 1 0 1.217349 9.385555 10.436303 42 1 0 4.749925 8.468533 5.060394 43 1 0 5.030805 6.759306 5.444762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.191662 0.000000 3 F 5.486219 5.429910 0.000000 4 O 2.805291 4.960914 4.222597 0.000000 5 H 2.785205 4.549456 4.527373 0.960424 0.000000 6 N 6.880135 4.967539 5.634889 4.166768 4.696675 7 N 6.513968 5.063804 3.730749 4.029788 4.669716 8 N 5.340523 5.181302 3.817548 2.876191 3.640612 9 N 2.598449 7.732937 4.442045 4.206645 4.247174 10 N 9.312358 14.746137 11.220691 11.698976 11.598737 11 C 7.282711 4.907973 4.909890 4.599434 5.150942 12 C 5.625177 5.113079 5.020732 3.007104 3.672850 13 C 4.262639 5.708374 3.111602 2.341862 3.194273 14 C 3.319517 4.902571 2.838166 1.407249 1.958021 15 C 4.523298 3.607660 2.357290 2.468840 2.552034 16 C 5.113659 2.341813 3.625791 2.801817 2.574809 17 C 6.379810 1.349024 4.082797 4.183215 3.889268 18 C 7.043779 2.375803 3.620389 5.063137 4.855499 19 C 6.640883 3.624097 2.367060 4.885599 4.847484 20 C 5.460741 4.064174 1.370670 3.762031 3.874758 21 C 2.801059 5.852449 2.691786 2.396198 2.693883 22 C 1.764351 6.743359 3.955340 2.872269 2.976807 23 C 1.678828 8.533049 6.350151 4.435152 4.350832 24 C 2.554780 8.660222 5.769706 4.900965 4.859881 25 C 3.981695 9.893313 6.743724 6.357300 6.292684 26 C 4.657211 10.983905 8.099488 7.292436 7.195036 27 C 6.032009 12.161810 9.099189 8.629753 8.524616 28 C 6.736271 12.352883 8.938753 9.120105 9.031956 29 C 6.300387 11.402998 7.737931 8.402154 8.342198 30 C 4.998418 10.142180 6.542728 7.023574 6.979459 31 C 8.157131 13.663757 10.178086 10.542263 10.446793 32 H 8.312773 5.138998 5.472912 5.614641 6.105899 33 H 5.094249 5.520050 5.594841 2.674420 3.327132 34 H 4.891806 2.553641 4.517233 2.464021 2.128153 35 H 8.031211 2.590872 4.530242 6.097612 5.827154 36 H 3.745373 6.128795 1.946969 3.371419 3.658442 37 H 2.405787 9.313487 7.418041 5.202299 5.071433 38 H 4.362467 11.024861 8.497923 7.129744 7.019301 39 H 6.710214 13.023229 10.123091 9.404730 9.283785 40 H 7.133510 11.745698 7.869907 9.033090 8.985920 41 H 4.960831 9.455865 5.605554 6.603283 6.591129 42 H 4.872517 6.167825 2.532461 3.290142 4.065614 43 H 3.930978 6.572072 4.013721 2.473866 3.420029 6 7 8 9 10 6 N 0.000000 7 N 2.253458 0.000000 8 N 2.182755 1.352343 0.000000 9 N 7.967700 6.857660 6.018755 0.000000 10 N 15.530502 14.254774 13.509223 7.583801 0.000000 11 C 1.358318 1.317023 2.083445 7.931223 15.422253 12 C 1.320321 2.203208 1.341803 6.797479 14.335148 13 C 3.585089 2.431440 1.440908 4.671867 12.098174 14 C 4.252232 3.355957 2.454837 3.759829 11.336163 15 C 4.238915 3.195963 2.853334 4.605718 11.999424 16 C 3.990655 3.610900 3.338094 5.629602 12.963341 17 C 4.631065 4.200409 4.319499 6.638329 13.720055 18 C 5.451724 4.497543 4.885677 6.788370 13.566771 19 C 5.604967 4.143312 4.546430 5.992623 12.684746 20 C 5.027597 3.463149 3.566298 4.884318 11.911386 21 C 5.685353 4.529129 3.739376 2.368013 9.903388 22 C 6.713355 5.794077 4.851823 1.337436 8.873641 23 C 8.507434 7.953034 6.840038 2.299873 7.739888 24 C 8.871058 7.966950 7.007820 1.337354 6.833473 25 C 10.286554 9.259939 8.365199 2.434228 5.365372 26 C 11.302560 10.430502 9.450251 3.706223 4.813788 27 C 12.612584 11.641209 10.712226 4.845681 3.494810 28 C 12.989254 11.804756 11.001868 5.044444 2.586439 29 C 12.125206 10.792658 10.094352 4.210123 3.500133 30 C 10.759710 9.480156 8.748268 2.830138 4.815879 31 C 14.388728 13.148944 12.380439 6.440213 1.159388 32 H 2.148716 2.094532 3.121461 8.847158 16.287474 33 H 2.150173 3.223394 2.121540 6.633720 14.094452 34 H 3.733353 3.940485 3.414395 5.903264 13.280146 35 H 6.244198 5.382928 5.883324 7.710990 14.231775 36 H 6.144009 4.631243 4.114332 2.540448 9.703630 37 H 9.250940 8.862124 7.692683 3.331719 7.673758 38 H 11.170856 10.501738 9.427233 4.058860 5.609275 39 H 13.420429 12.546956 11.566735 5.802346 3.477437 40 H 12.601245 11.124859 10.538479 4.846551 3.486723 41 H 10.146787 8.729999 8.107940 2.475213 5.630379 42 H 4.205242 2.501691 2.049890 4.722364 11.910710 43 H 3.998619 3.236112 2.077137 4.647202 11.916144 11 12 13 14 15 11 C 0.000000 12 C 2.092802 0.000000 13 C 3.465221 2.510590 0.000000 14 C 4.253547 3.188550 1.545284 0.000000 15 C 3.977526 3.573113 2.549658 1.565725 0.000000 16 C 3.947739 3.582390 3.506368 2.561820 1.392740 17 C 4.370049 4.564073 4.651731 3.825153 2.384356 18 C 4.863527 5.422445 5.081811 4.352877 2.787292 19 C 4.854202 5.391748 4.465327 3.853669 2.419598 20 C 4.401869 4.539490 3.211616 2.581558 1.391479 21 C 5.578775 4.596297 2.494074 1.466336 2.407436 22 C 6.781301 5.526808 3.574986 2.556762 3.591667 23 C 8.825257 7.243461 5.623647 4.709236 5.814085 24 C 8.979199 7.642303 5.677010 4.770583 5.723307 25 C 10.327361 9.065690 6.996322 6.137846 6.992432 26 C 11.451717 10.045312 8.100070 7.261723 8.198273 27 C 12.704356 11.363298 9.336193 8.519883 9.389909 28 C 12.937478 11.783330 9.601659 8.804162 9.535753 29 C 11.962406 10.970164 8.699900 7.912571 8.530240 30 C 10.627929 9.601518 7.362456 6.543091 7.203658 31 C 14.302985 13.189085 10.973106 10.197059 10.886991 32 H 1.076655 3.132253 4.448794 5.204929 4.724205 33 H 3.148397 1.074662 2.832755 3.294550 3.973115 34 H 4.058243 3.271483 3.699597 2.785271 2.169924 35 H 5.620398 6.356705 6.150769 5.432590 3.866990 36 H 5.800833 5.169815 2.887392 2.179938 2.642822 37 H 9.672207 7.978479 6.529667 5.650390 6.774145 38 H 11.446232 9.891620 8.130513 7.300791 8.336156 39 H 13.579730 12.152426 10.205520 9.399167 10.317121 40 H 12.330654 11.496159 9.157682 8.408084 8.898937 41 H 9.908351 9.047523 6.743661 5.943144 6.472135 42 H 3.751180 3.330495 1.081690 2.177940 2.866562 43 H 4.125237 2.782357 1.086017 2.146288 3.474875 16 17 18 19 20 16 C 0.000000 17 C 1.382297 0.000000 18 C 2.429841 1.395634 0.000000 19 C 2.798873 2.391143 1.380718 0.000000 20 C 2.392839 2.715619 2.363525 1.363393 0.000000 21 C 3.578293 4.688344 4.944465 4.191489 2.901929 22 C 4.548912 5.692172 6.039909 5.375259 4.169257 23 C 6.508755 7.677538 8.179921 7.658749 6.522386 24 C 6.611007 7.667085 7.931765 7.233928 6.141706 25 C 7.915571 8.881166 9.014616 8.245204 7.237794 26 C 9.038732 10.045598 10.269584 9.566407 8.548332 27 C 10.261926 11.204991 11.332197 10.579711 9.622908 28 C 10.489612 11.326990 11.281568 10.434312 9.566148 29 C 9.548236 10.316884 10.159678 9.244561 8.422953 30 C 8.224370 9.050165 8.966641 8.074056 7.179004 31 C 11.847686 12.636868 12.526493 11.657080 10.845079 32 H 4.597691 4.728328 5.063553 5.142010 4.942263 33 H 3.926812 5.056653 6.053044 6.062547 5.121238 34 H 1.078082 2.126903 3.394451 3.875949 3.388409 35 H 3.387628 2.133649 1.084662 2.170012 3.365996 36 H 3.966583 4.857015 4.802719 3.804705 2.573482 37 H 7.367472 8.545326 9.122787 8.669952 7.549485 38 H 9.082832 10.162391 10.527582 9.915719 8.850276 39 H 11.141444 12.111604 12.297797 11.586140 10.616559 40 H 9.955790 10.624076 10.327085 9.349378 8.625795 41 H 7.554493 8.308087 8.115319 7.153324 6.301714 42 H 4.030321 4.993005 5.131740 4.270261 3.038629 43 H 4.350725 5.589417 6.113831 5.515326 4.226274 21 22 23 24 25 21 C 0.000000 22 C 1.379584 0.000000 23 C 3.775496 2.411475 0.000000 24 C 3.515412 2.215072 1.399236 0.000000 25 C 4.792696 3.595531 2.547721 1.468245 0.000000 26 C 6.000853 4.710139 3.004509 2.497378 1.398052 27 C 7.198363 5.965858 4.384795 3.762825 2.412493 28 C 7.393476 6.310169 5.194193 4.247041 2.778942 29 C 6.461165 5.539007 4.956595 3.748006 2.414218 30 C 5.098728 4.159553 3.786717 2.474565 1.398958 31 C 8.771935 7.722181 6.595486 5.674088 4.206003 32 H 6.485784 7.736920 9.840588 9.940713 11.263332 33 H 4.631217 5.323863 6.740185 7.316963 8.766835 34 H 3.936702 4.711142 6.400043 6.729268 8.102290 35 H 5.978382 7.031014 9.117938 8.837788 9.858713 36 H 1.081032 2.084273 4.439175 3.852448 4.910386 37 H 4.816441 3.468838 1.076234 2.229831 2.932898 38 H 6.175858 4.818081 2.696870 2.732189 2.160052 39 H 8.125599 6.847184 5.033171 4.633360 3.391060 40 H 6.943820 6.180677 5.897964 4.612422 3.393580 41 H 4.480090 3.780919 4.064153 2.667841 2.144520 42 H 2.667973 3.851992 6.032350 5.845510 7.038095 43 H 2.827939 3.559084 5.265730 5.468529 6.793386 26 27 28 29 30 26 C 0.000000 27 C 1.381495 0.000000 28 C 2.401663 1.398369 0.000000 29 C 2.790031 2.428887 1.398558 0.000000 30 C 2.416126 2.786924 2.399374 1.380471 0.000000 31 C 3.704785 2.443347 1.427062 2.443904 3.703196 32 H 12.422767 13.654691 13.831931 12.809031 11.492654 33 H 9.634037 10.983352 11.521446 10.817448 9.446225 34 H 9.115198 10.395166 10.760531 9.927346 8.581142 35 H 11.110792 12.127089 12.021778 10.881739 9.744163 36 H 6.228833 7.301272 7.292192 6.212050 4.915251 37 H 2.870016 4.198019 5.242062 5.289284 4.305087 38 H 1.078656 2.121905 3.373170 3.868599 3.400881 39 H 2.138161 1.078638 2.153867 3.405911 3.865550 40 H 3.868947 3.406109 2.154207 1.078930 2.138902 41 H 3.390461 3.865397 3.380637 2.135613 1.078532 42 H 8.222683 9.373478 9.493908 8.496607 7.213564 43 H 7.778418 9.035855 9.411991 8.625386 7.300955 31 32 33 34 35 31 C 0.000000 32 H 15.180245 0.000000 33 H 12.940194 4.160444 0.000000 34 H 12.146716 4.790399 3.374844 0.000000 35 H 13.222711 5.655913 7.007461 4.253197 0.000000 36 H 8.608824 6.605822 5.383055 4.555106 5.787175 37 H 6.570366 10.705964 7.370854 7.154208 10.045086 38 H 4.563118 12.453304 9.374947 9.031514 11.398303 39 H 2.667025 14.551736 11.707039 11.208923 13.094677 40 H 2.667849 13.121544 11.431058 10.431631 10.989479 41 H 4.576422 10.724159 9.001649 8.018545 8.878164 42 H 10.816500 4.591960 3.818745 4.452519 6.167605 43 H 10.788265 5.149420 2.769047 4.348271 7.189272 36 37 38 39 40 36 H 0.000000 37 H 5.512131 0.000000 38 H 6.574747 2.199627 0.000000 39 H 8.294274 4.635655 2.442055 0.000000 40 H 6.539227 6.309391 4.947488 4.297084 0.000000 41 H 4.119385 4.790434 4.290935 4.944033 2.465981 42 H 2.642036 6.999454 8.380122 10.293141 8.845451 43 H 3.380025 6.081297 7.713488 9.841244 9.167406 41 42 43 41 H 0.000000 42 H 6.497724 0.000000 43 H 6.808459 1.774286 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): 0.3411928 0.0587288 0.0556513 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 2824.2669750743 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 = 2824.2317286412 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.88D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.044224 -0.009181 0.007958 Rot= 0.999998 -0.000107 0.000184 -0.001801 Ang= -0.21 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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3058. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2147 1841. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3058. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2825 1303. Error on total polarization charges = 0.00813 SCF Done: E(RPW6B95D3) = -1756.79611693 A.U. after 15 cycles NFock= 15 Conv=0.53D-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 0.000515457 -0.000532178 -0.002099776 2 9 -0.000064669 0.001576805 0.002166554 3 9 0.004356250 0.005082921 -0.004191312 4 8 0.004671704 0.000311030 -0.000220627 5 1 -0.005002857 0.000837135 -0.001149371 6 7 -0.000308169 -0.001648411 0.001093633 7 7 -0.000457189 0.002607406 0.001989419 8 7 0.000984051 0.002738124 -0.000070561 9 7 -0.000515681 -0.001730038 0.001478829 10 7 0.000349983 -0.000229715 -0.001209657 11 6 -0.000501686 -0.003863028 0.004539728 12 6 0.001019584 0.000863265 -0.005348127 13 6 -0.001900017 -0.000095249 -0.003998818 14 6 -0.001747699 0.003364779 -0.000327897 15 6 0.000960834 0.001273212 0.001471149 16 6 -0.000171356 -0.000428956 0.000540671 17 6 -0.000100750 0.000971299 -0.002605981 18 6 0.001284490 -0.001635331 -0.000697607 19 6 -0.001596793 -0.001622433 -0.000691293 20 6 -0.000908320 -0.002329133 -0.000417494 21 6 -0.000206151 -0.003043601 0.005685263 22 6 0.001644689 0.001402082 -0.002783056 23 6 -0.001024493 0.000470256 0.002407570 24 6 -0.000096675 -0.000063730 0.000526036 25 6 0.000172567 -0.000599468 -0.000413393 26 6 -0.000241872 0.002326086 -0.000335318 27 6 0.000146928 0.001647319 -0.001268848 28 6 -0.000254691 0.000478292 0.000824507 29 6 0.000174123 -0.002568021 0.000327385 30 6 0.000279651 -0.001340205 -0.000269007 31 6 -0.000628535 0.000248646 0.002304963 32 1 -0.000113784 0.000078527 -0.000167699 33 1 -0.000293409 -0.001146332 -0.000272901 34 1 0.000762153 -0.001080120 0.000268357 35 1 -0.000320915 0.000158722 -0.000231738 36 1 -0.001117996 -0.003331185 0.001422191 37 1 -0.000284866 -0.000192190 0.000903644 38 1 0.000309457 -0.001072239 -0.000480810 39 1 -0.000244269 0.000012102 0.001067012 40 1 -0.000220464 0.000582115 0.000628674 41 1 0.000329912 -0.000031700 -0.001138915 42 1 -0.000440379 0.002397701 -0.000197188 43 1 0.000801853 -0.000844563 0.000941808 ------------------------------------------------------------------- Cartesian Forces: Max 0.005685263 RMS 0.001768409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013472775 RMS 0.002321260 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= 2.24D-03 DEPred=-7.90D-04 R=-2.84D+00 Trust test=-2.84D+00 RLast= 4.23D-01 DXMaxT set to 1.86D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00934 0.01184 0.01202 0.01218 Eigenvalues --- 0.01458 0.01545 0.01604 0.01655 0.01716 Eigenvalues --- 0.01722 0.01734 0.01841 0.01873 0.01990 Eigenvalues --- 0.02087 0.02122 0.02124 0.02140 0.02183 Eigenvalues --- 0.02191 0.02225 0.02225 0.02227 0.02253 Eigenvalues --- 0.02256 0.02259 0.02266 0.02273 0.02286 Eigenvalues --- 0.02337 0.02359 0.02490 0.02500 0.02550 Eigenvalues --- 0.02586 0.03347 0.04563 0.05525 0.06276 Eigenvalues --- 0.07059 0.07671 0.09145 0.11673 0.12639 Eigenvalues --- 0.15985 0.15988 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16143 Eigenvalues --- 0.16389 0.17046 0.19584 0.22002 0.22041 Eigenvalues --- 0.22133 0.22976 0.23464 0.23544 0.23653 Eigenvalues --- 0.23791 0.24070 0.24517 0.24871 0.24969 Eigenvalues --- 0.24981 0.24982 0.24997 0.24999 0.25000 Eigenvalues --- 0.26309 0.27657 0.27891 0.28379 0.32592 Eigenvalues --- 0.34785 0.34930 0.35449 0.35510 0.35792 Eigenvalues --- 0.35873 0.35894 0.35951 0.35960 0.35971 Eigenvalues --- 0.36024 0.36294 0.36312 0.36363 0.37946 Eigenvalues --- 0.40086 0.41282 0.42129 0.42687 0.42957 Eigenvalues --- 0.43680 0.44346 0.45051 0.46077 0.46242 Eigenvalues --- 0.46889 0.47051 0.47281 0.47551 0.47974 Eigenvalues --- 0.48916 0.49067 0.52011 0.52278 0.52625 Eigenvalues --- 0.54200 0.54273 0.54550 0.56299 0.57353 Eigenvalues --- 0.60350 0.63935 1.28787 RFO step: Lambda=-5.10848566D-04 EMin= 2.27868013D-03 Quartic linear search produced a step of -0.79829. Iteration 1 RMS(Cart)= 0.09187310 RMS(Int)= 0.00418238 Iteration 2 RMS(Cart)= 0.00697195 RMS(Int)= 0.00003814 Iteration 3 RMS(Cart)= 0.00003662 RMS(Int)= 0.00003369 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33414 0.00116 0.00953 -0.00704 0.00249 3.33663 R2 3.17252 0.00322 0.01773 -0.01025 0.00748 3.18000 R3 2.54929 -0.00233 -0.01014 0.00640 -0.00374 2.54555 R4 2.59019 0.00210 -0.01394 0.01208 -0.00186 2.58834 R5 1.81494 0.00476 0.00720 -0.00238 0.00482 1.81976 R6 2.65932 -0.00099 0.00639 -0.00725 -0.00086 2.65846 R7 2.56685 -0.00079 -0.00069 -0.00025 -0.00093 2.56592 R8 2.49504 -0.00441 -0.00603 0.00066 -0.00537 2.48967 R9 2.55556 -0.00269 0.00056 -0.00341 -0.00285 2.55270 R10 2.48881 0.00022 -0.00081 0.00061 -0.00019 2.48862 R11 2.53564 0.00300 0.00525 -0.00099 0.00425 2.53989 R12 2.72292 -0.00159 -0.00451 0.00183 -0.00267 2.72025 R13 2.52739 0.00134 -0.00447 0.00470 0.00024 2.52763 R14 2.52723 0.00045 0.00632 -0.00462 0.00170 2.52893 R15 2.19093 -0.00126 -0.00077 0.00017 -0.00061 2.19032 R16 2.03458 0.00017 0.00094 -0.00078 0.00016 2.03474 R17 2.03082 0.00091 0.00222 -0.00092 0.00130 2.03212 R18 2.92016 -0.00070 -0.00314 0.00301 -0.00012 2.92004 R19 2.04410 0.00209 0.00318 -0.00174 0.00144 2.04554 R20 2.05227 0.00149 0.00341 -0.00049 0.00291 2.05519 R21 2.95879 0.00143 0.00044 -0.00077 -0.00033 2.95846 R22 2.77097 0.00427 0.00138 0.00100 0.00237 2.77335 R23 2.63190 0.00121 0.00125 0.00082 0.00211 2.63401 R24 2.62951 0.00296 -0.00034 0.00074 0.00037 2.62988 R25 2.61216 0.00030 0.00148 -0.00114 0.00041 2.61257 R26 2.03728 0.00109 0.00167 -0.00058 0.00109 2.03837 R27 2.63737 -0.00349 0.00190 -0.00527 -0.00334 2.63403 R28 2.60918 -0.00131 -0.01418 0.01032 -0.00390 2.60528 R29 2.04971 0.00042 -0.00015 0.00060 0.00045 2.05017 R30 2.57644 0.00115 -0.00630 0.00589 -0.00047 2.57597 R31 2.60704 0.00087 0.00557 -0.00373 0.00184 2.60888 R32 2.04285 -0.00319 -0.00057 -0.00083 -0.00141 2.04145 R33 2.64417 -0.00086 -0.01068 0.00773 -0.00296 2.64121 R34 2.03379 0.00071 0.00113 0.00002 0.00115 2.03494 R35 2.77458 -0.00019 0.00003 -0.00023 -0.00020 2.77438 R36 2.64194 -0.00077 -0.00104 0.00007 -0.00096 2.64097 R37 2.64365 -0.00148 -0.00113 -0.00083 -0.00196 2.64168 R38 2.61065 0.00115 0.00017 0.00122 0.00139 2.61204 R39 2.03837 0.00115 0.00294 -0.00089 0.00205 2.04041 R40 2.64253 -0.00113 -0.00061 -0.00081 -0.00142 2.64111 R41 2.03833 0.00084 0.00211 -0.00060 0.00151 2.03984 R42 2.64289 -0.00063 -0.00090 -0.00002 -0.00092 2.64197 R43 2.69676 0.00106 0.00085 0.00064 0.00149 2.69825 R44 2.60871 0.00149 0.00120 0.00065 0.00185 2.61056 R45 2.03888 0.00069 0.00198 -0.00072 0.00125 2.04014 R46 2.03813 0.00090 0.00173 -0.00016 0.00157 2.03970 A1 1.55118 0.00098 -0.00056 0.00253 0.00196 1.55314 A2 1.92245 -0.00327 -0.01707 0.00514 -0.01193 1.91052 A3 1.79331 -0.00206 -0.00134 -0.00617 -0.00751 1.78580 A4 1.79080 -0.00320 -0.00216 -0.00707 -0.00925 1.78155 A5 1.91506 0.00089 -0.00177 0.00474 0.00299 1.91806 A6 2.11174 -0.00172 -0.00550 -0.00140 -0.00684 2.10490 A7 2.24913 0.00082 0.00519 -0.00162 0.00364 2.25277 A8 1.95152 0.00205 0.00411 0.00052 0.00461 1.95613 A9 2.00294 0.00363 0.00346 0.00784 0.01130 2.01425 A10 2.15483 -0.00183 -0.00224 -0.00345 -0.00570 2.14913 A11 2.12536 -0.00180 -0.00119 -0.00441 -0.00560 2.11975 A12 1.92253 0.00074 0.00177 0.00069 0.00244 1.92498 A13 2.22421 -0.00114 -0.00305 -0.00165 -0.00468 2.21953 A14 2.13640 0.00040 0.00131 0.00093 0.00225 2.13865 A15 1.92920 0.00113 0.00392 -0.00019 0.00372 1.93292 A16 1.88243 -0.00025 -0.00138 -0.00467 -0.00605 1.87638 A17 1.91593 -0.00032 0.00163 0.00072 0.00234 1.91827 A18 1.93329 -0.00114 -0.00426 -0.00002 -0.00428 1.92901 A19 1.88559 0.00008 -0.00134 0.00381 0.00246 1.88805 A20 1.91762 0.00050 0.00149 0.00037 0.00187 1.91949 A21 1.83031 0.00448 0.00015 0.00018 0.00040 1.83072 A22 1.95784 -0.00368 -0.01220 0.00284 -0.00931 1.94853 A23 1.97189 -0.00574 -0.00713 -0.00810 -0.01519 1.95670 A24 1.92125 -0.00543 -0.00676 0.00522 -0.00152 1.91973 A25 1.95113 0.00028 0.01541 -0.00540 0.00995 1.96109 A26 1.83388 0.00954 0.01000 0.00536 0.01532 1.84919 A27 2.09203 -0.01132 -0.00144 -0.00557 -0.00695 2.08508 A28 2.12058 0.01347 -0.00635 0.01348 0.00719 2.12778 A29 2.06830 -0.00224 0.00612 -0.00732 -0.00112 2.06718 A30 2.06746 0.00223 0.00740 -0.00318 0.00438 2.07184 A31 2.13530 -0.00184 -0.00304 0.00271 -0.00033 2.13497 A32 2.07915 -0.00037 -0.00532 0.00113 -0.00420 2.07495 A33 2.06027 0.00087 0.00551 -0.00262 0.00283 2.06311 A34 2.09257 -0.00072 -0.00052 -0.00112 -0.00170 2.09087 A35 2.12960 -0.00017 -0.00556 0.00357 -0.00192 2.12768 A36 2.07545 -0.00061 -0.01849 0.01353 -0.00495 2.07049 A37 2.06204 0.00029 0.01005 -0.00779 0.00228 2.06432 A38 2.14467 0.00033 0.00773 -0.00554 0.00222 2.14690 A39 2.07565 0.00292 0.04085 -0.02871 0.01198 2.08764 A40 2.04501 0.00674 0.01302 -0.00571 0.00736 2.05237 A41 2.09336 -0.00465 0.01748 -0.01719 0.00035 2.09370 A42 2.14452 -0.00220 -0.03150 0.02281 -0.00878 2.13574 A43 2.23175 -0.00385 -0.00032 -0.00528 -0.00560 2.22615 A44 2.03994 0.00395 0.00374 0.00095 0.00469 2.04463 A45 2.01148 -0.00010 -0.00350 0.00433 0.00083 2.01231 A46 1.97366 -0.00220 -0.00368 -0.00076 -0.00445 1.96921 A47 2.19110 0.00034 0.00013 -0.00098 -0.00085 2.19024 A48 2.11657 0.00188 0.00393 0.00179 0.00573 2.12229 A49 1.95262 -0.00078 -0.00316 0.00102 -0.00217 1.95044 A50 2.09576 0.00105 0.00405 -0.00070 0.00335 2.09910 A51 2.23476 -0.00027 -0.00092 -0.00020 -0.00112 2.23363 A52 1.99577 -0.00004 0.00326 -0.00324 -0.00000 1.99577 A53 2.09959 -0.00040 -0.00566 0.00375 -0.00191 2.09769 A54 2.18778 0.00044 0.00241 -0.00058 0.00184 2.18961 A55 2.11531 0.00155 0.00436 0.00005 0.00441 2.11972 A56 2.08225 -0.00068 -0.00049 -0.00130 -0.00179 2.08045 A57 2.08562 -0.00087 -0.00387 0.00125 -0.00261 2.08301 A58 2.10208 0.00062 0.00258 -0.00090 0.00168 2.10375 A59 2.10968 -0.00070 -0.00401 0.00150 -0.00251 2.10718 A60 2.07141 0.00008 0.00142 -0.00059 0.00082 2.07224 A61 2.08610 0.00068 0.00269 -0.00078 0.00191 2.08801 A62 2.09812 0.00038 0.00220 -0.00026 0.00194 2.10006 A63 2.09896 -0.00105 -0.00489 0.00104 -0.00385 2.09511 A64 2.10398 -0.00161 -0.00629 0.00183 -0.00446 2.09952 A65 2.08932 0.00054 0.00217 -0.00036 0.00181 2.09113 A66 2.08988 0.00107 0.00412 -0.00147 0.00265 2.09253 A67 2.08386 0.00115 0.00459 -0.00130 0.00328 2.08714 A68 2.09884 -0.00115 -0.00529 0.00133 -0.00396 2.09488 A69 2.10048 -0.00000 0.00070 -0.00002 0.00068 2.10117 A70 2.10472 0.00004 0.00030 -0.00010 0.00021 2.10493 A71 2.08289 -0.00081 -0.00511 0.00177 -0.00334 2.07955 A72 2.09557 0.00077 0.00481 -0.00167 0.00314 2.09871 A73 3.13578 0.00048 0.00578 -0.00756 -0.00178 3.13400 A74 3.14085 0.00004 0.00053 -0.00067 -0.00014 3.14071 D1 -0.00588 0.00005 -0.00199 0.01237 0.01037 0.00449 D2 3.07048 0.00039 0.00504 0.01338 0.01841 3.08889 D3 0.00304 -0.00012 0.00039 -0.01318 -0.01282 -0.00977 D4 3.13412 -0.00000 -0.00243 -0.00177 -0.00419 3.12993 D5 -2.88221 0.00253 0.00577 -0.00180 0.00399 -2.87822 D6 -0.79723 -0.00321 -0.00863 0.00611 -0.00253 -0.79976 D7 1.27182 0.00251 -0.00914 0.00940 0.00025 1.27206 D8 0.00430 -0.00004 -0.00149 0.00454 0.00305 0.00735 D9 3.13520 0.00013 0.00116 0.00195 0.00312 3.13832 D10 -0.01228 0.00004 -0.00033 -0.00184 -0.00215 -0.01443 D11 3.13876 -0.00021 -0.00536 0.00202 -0.00333 3.13543 D12 -0.01269 -0.00000 -0.00262 0.00370 0.00106 -0.01163 D13 -3.03605 0.00006 0.01241 -0.01014 0.00235 -3.03370 D14 0.00515 0.00004 0.00260 -0.00518 -0.00257 0.00258 D15 -3.12595 -0.00012 0.00000 -0.00264 -0.00263 -3.12859 D16 0.01647 0.00002 0.00195 -0.00109 0.00087 0.01734 D17 -3.13400 0.00025 0.00668 -0.00474 0.00194 -3.13207 D18 3.02783 -0.00027 -0.01576 0.01423 -0.00149 3.02634 D19 -0.12264 -0.00004 -0.01104 0.01058 -0.00042 -0.12306 D20 1.76442 -0.00067 -0.02048 0.00799 -0.01249 1.75193 D21 -0.35146 0.00021 -0.01674 0.01109 -0.00566 -0.35712 D22 -2.44044 -0.00006 -0.01866 0.01302 -0.00564 -2.44608 D23 -1.23408 -0.00055 -0.00143 -0.00923 -0.01066 -1.24474 D24 2.93322 0.00033 0.00231 -0.00613 -0.00382 2.92940 D25 0.84425 0.00006 0.00039 -0.00420 -0.00381 0.84044 D26 0.00711 0.00004 0.00311 -0.00787 -0.00476 0.00235 D27 -3.07238 -0.00022 -0.00346 -0.00872 -0.01219 -3.08457 D28 -0.00482 -0.00015 -0.00288 -0.00239 -0.00527 -0.01009 D29 -3.13636 -0.00013 -0.00449 0.00500 0.00050 -3.13587 D30 1.23336 -0.00021 -0.02770 0.05546 0.02778 1.26114 D31 -0.87594 0.00440 -0.00986 0.04923 0.03939 -0.83656 D32 -2.90718 -0.00415 -0.02740 0.04261 0.01519 -2.89199 D33 -2.96437 -0.00053 -0.02964 0.04949 0.01988 -2.94450 D34 1.20950 0.00409 -0.01180 0.04327 0.03148 1.24099 D35 -0.82173 -0.00447 -0.02934 0.03664 0.00728 -0.81445 D36 -0.86325 -0.00055 -0.03119 0.05233 0.02115 -0.84211 D37 -2.97256 0.00407 -0.01335 0.04610 0.03275 -2.93981 D38 1.27939 -0.00449 -0.03089 0.03947 0.00855 1.28794 D39 -0.18672 0.00258 0.11323 0.01178 0.12500 -0.06173 D40 3.02834 0.00419 0.13551 0.00250 0.13809 -3.11676 D41 1.84418 0.00244 0.10197 0.01704 0.11891 1.96310 D42 -1.22395 0.00405 0.12424 0.00777 0.13201 -1.09194 D43 -2.33559 0.00547 0.12259 0.01651 0.13907 -2.19652 D44 0.87947 0.00708 0.14486 0.00723 0.15216 1.03163 D45 0.09436 0.00128 0.00491 -0.01145 -0.00651 0.08784 D46 -3.04030 0.00131 0.01307 -0.01072 0.00237 -3.03794 D47 -1.96543 -0.00076 -0.00108 -0.00244 -0.00353 -1.96896 D48 1.18310 -0.00073 0.00708 -0.00171 0.00535 1.18845 D49 2.23418 -0.00021 -0.00766 -0.00910 -0.01676 2.21742 D50 -0.90048 -0.00018 0.00050 -0.00837 -0.00788 -0.90836 D51 -3.09335 -0.00025 0.01368 -0.00662 0.00703 -3.08632 D52 -0.00648 0.00039 -0.00388 0.00758 0.00366 -0.00282 D53 -0.02303 -0.00113 -0.00864 0.00325 -0.00524 -0.02827 D54 3.06384 -0.00049 -0.02620 0.01745 -0.00861 3.05522 D55 0.03384 0.00368 0.01449 0.00749 0.02205 0.05589 D56 -3.13380 -0.00117 -0.01174 0.00364 -0.00809 3.14129 D57 -3.03525 0.00565 0.03689 -0.00172 0.03525 -3.00000 D58 0.08029 0.00080 0.01066 -0.00557 0.00511 0.08540 D59 3.11717 0.00118 0.01137 0.00784 0.01923 3.13640 D60 -0.06603 0.00040 -0.00195 0.00314 0.00123 -0.06480 D61 0.02850 0.00061 0.02827 -0.00595 0.02237 0.05087 D62 3.12849 -0.00017 0.01496 -0.01065 0.00437 3.13286 D63 -3.08315 -0.00029 -0.00598 -0.01004 -0.01598 -3.09913 D64 0.10585 -0.00055 0.00752 -0.01432 -0.00677 0.09908 D65 0.10081 0.00047 0.00738 -0.00522 0.00218 0.10299 D66 -2.99339 0.00021 0.02088 -0.00950 0.01140 -2.98199 D67 -0.04371 -0.00071 -0.00466 0.00240 -0.00223 -0.04594 D68 3.04812 -0.00044 -0.01881 0.00685 -0.01192 3.03619 D69 3.06885 -0.00483 -0.03146 -0.00098 -0.03231 3.03654 D70 -0.04599 -0.00002 -0.00431 0.00278 -0.00156 -0.04756 D71 0.10058 -0.00034 -0.00539 0.00225 -0.00313 0.09746 D72 -3.11122 -0.00013 0.00195 0.00324 0.00519 -3.10603 D73 -3.04785 -0.00035 -0.01337 0.00153 -0.01185 -3.05970 D74 0.02353 -0.00014 -0.00604 0.00251 -0.00353 0.02000 D75 0.00028 0.00018 0.00130 0.01202 0.01331 0.01360 D76 3.13124 0.00015 0.00296 0.00423 0.00717 3.13841 D77 -3.12976 0.00004 0.00434 -0.00051 0.00384 -3.12592 D78 0.00120 0.00002 0.00600 -0.00830 -0.00230 -0.00111 D79 -3.05884 -0.00000 0.00589 -0.00926 -0.00336 -3.06220 D80 0.08375 -0.00004 0.00454 -0.00792 -0.00337 0.08038 D81 0.09398 0.00002 0.00410 -0.00100 0.00310 0.09707 D82 -3.04661 -0.00002 0.00274 0.00034 0.00309 -3.04353 D83 -3.13860 -0.00003 -0.00022 0.00071 0.00048 -3.13811 D84 0.00844 0.00001 0.00164 -0.00042 0.00122 0.00966 D85 0.00199 0.00001 0.00113 -0.00064 0.00050 0.00248 D86 -3.13416 0.00005 0.00300 -0.00176 0.00123 -3.13292 D87 3.13943 0.00001 -0.00005 -0.00093 -0.00097 3.13845 D88 -0.00051 0.00000 -0.00077 -0.00004 -0.00081 -0.00132 D89 -0.00118 -0.00003 -0.00137 0.00039 -0.00099 -0.00217 D90 -3.14112 -0.00004 -0.00210 0.00128 -0.00082 3.14125 D91 -0.00135 0.00001 -0.00010 0.00039 0.00028 -0.00106 D92 -3.14103 0.00002 0.00061 -0.00029 0.00032 -3.14070 D93 3.13492 -0.00003 -0.00195 0.00150 -0.00045 3.13447 D94 -0.00476 -0.00002 -0.00124 0.00083 -0.00041 -0.00517 D95 -0.00010 -0.00002 -0.00071 0.00011 -0.00059 -0.00070 D96 -3.14151 0.00001 0.00006 -0.00023 -0.00017 3.14150 D97 3.13958 -0.00003 -0.00141 0.00078 -0.00063 3.13895 D98 -0.00183 -0.00000 -0.00064 0.00044 -0.00020 -0.00204 D99 0.00090 0.00000 0.00047 -0.00036 0.00011 0.00101 D100 3.14116 0.00002 0.00080 -0.00041 0.00039 3.14155 D101 -3.14087 -0.00002 -0.00030 -0.00001 -0.00031 -3.14119 D102 -0.00061 -0.00000 0.00003 -0.00007 -0.00004 -0.00065 D103 -0.00025 0.00002 0.00058 0.00010 0.00068 0.00043 D104 3.13967 0.00003 0.00131 -0.00079 0.00051 3.14018 D105 -3.14051 0.00001 0.00025 0.00016 0.00041 -3.14010 D106 -0.00059 0.00001 0.00098 -0.00074 0.00024 -0.00035 Item Value Threshold Converged? Maximum Force 0.013473 0.000002 NO RMS Force 0.002321 0.000001 NO Maximum Displacement 0.563467 0.000006 NO RMS Displacement 0.093886 0.000004 NO Predicted change in Energy=-5.612787D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.223556 5.332588 7.769361 2 9 0 -0.216869 7.321025 1.478045 3 9 0 3.061927 10.094660 4.801238 4 8 0 2.777404 5.875554 5.108565 5 1 0 1.832507 5.692408 5.077778 6 7 0 4.816881 6.320879 1.460620 7 7 0 4.827257 8.282003 2.585927 8 7 0 4.709379 7.240946 3.438603 9 7 0 1.929517 7.709335 8.771223 10 7 0 -0.161194 9.195627 15.909557 11 6 0 4.889525 7.676102 1.418325 12 6 0 4.692344 6.086203 2.751032 13 6 0 4.476013 7.465324 4.841220 14 6 0 2.983293 7.265005 5.186707 15 6 0 2.088147 8.039862 4.162375 16 6 0 1.284848 7.324896 3.275597 17 6 0 0.551300 8.022394 2.333926 18 6 0 0.534598 9.415679 2.297336 19 6 0 1.367870 10.108914 3.149261 20 6 0 2.142642 9.424905 4.038093 21 6 0 2.639427 7.800886 6.508982 22 6 0 2.256388 7.092464 7.630304 23 6 0 1.757568 5.498183 9.377837 24 6 0 1.656810 6.840980 9.752300 25 6 0 1.269613 7.327464 11.082279 26 6 0 1.070326 6.448785 12.150612 27 6 0 0.701970 6.927122 13.394021 28 6 0 0.529200 8.301157 13.582471 29 6 0 0.728057 9.189074 12.521028 30 6 0 1.095715 8.700003 11.282463 31 6 0 0.148620 8.799438 14.865294 32 1 0 5.000655 8.231275 0.502466 33 1 0 4.596440 5.128683 3.230970 34 1 0 1.256171 6.246676 3.264296 35 1 0 -0.173527 9.903993 1.636186 36 1 0 2.672624 8.873875 6.629868 37 1 0 1.574993 4.626112 9.982608 38 1 0 1.206262 5.385258 12.023054 39 1 0 0.549740 6.245446 14.217019 40 1 0 0.593377 10.249630 12.671385 41 1 0 1.250777 9.375765 10.455223 42 1 0 4.784631 8.478494 5.064703 43 1 0 5.058215 6.760931 5.430841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.034928 0.000000 3 F 5.673618 5.430208 0.000000 4 O 2.771533 4.922979 4.239841 0.000000 5 H 2.743540 4.450888 4.579058 0.962975 0.000000 6 N 6.892189 5.132176 5.336761 4.203009 4.731310 7 N 6.507403 5.253007 3.362993 4.044329 4.678018 8 N 5.345710 5.302652 3.565748 2.895790 3.655306 9 N 2.595980 7.612372 4.767904 4.182909 4.209388 10 N 9.320563 14.552861 11.601358 11.675601 11.557458 11 C 7.275652 5.119072 4.542426 4.617456 5.164494 12 C 5.643268 5.219736 4.788458 3.044557 3.707760 13 C 4.265693 5.775371 2.985740 2.341819 3.191758 14 C 3.313841 4.898810 2.856872 1.406794 1.951727 15 C 4.511986 3.610464 2.361903 2.460606 2.532559 16 C 5.004436 2.342298 3.627282 2.772740 2.492550 17 C 6.290902 1.347046 4.084747 4.154886 3.820870 18 C 7.033298 2.371396 3.621868 5.046352 4.824746 19 C 6.700061 3.616170 2.366233 4.873089 4.841549 20 C 5.538589 4.067855 1.369688 3.761213 3.886986 21 C 2.802498 5.805085 2.890726 2.384766 2.673041 22 C 1.765667 6.634721 4.203056 2.848069 2.941976 23 C 1.682784 8.344331 6.616208 4.405583 4.305096 24 C 2.555092 8.497318 6.088826 4.873608 4.816768 25 C 3.983084 9.718590 7.093747 6.329829 6.248544 26 C 4.665961 10.785237 8.442285 7.268640 7.153881 27 C 6.041073 11.957839 9.457199 8.605929 8.483074 28 C 6.743551 12.166939 9.313506 9.096431 8.990772 29 C 6.299789 11.239661 8.115553 8.373999 8.297498 30 C 4.995337 9.987545 6.915008 6.994470 6.934451 31 C 8.165578 13.473593 10.556996 10.519190 10.405988 32 H 8.301954 5.385431 5.070534 5.631023 6.116902 33 H 5.125344 5.571988 5.429678 2.718837 3.371619 34 H 4.697553 2.552404 4.519947 2.419340 1.981941 35 H 8.016208 2.588167 4.530129 6.082247 5.797083 36 H 3.747108 6.107519 2.232882 3.363818 3.638202 37 H 2.412096 9.099501 7.678710 5.173316 5.025999 38 H 4.373964 10.815253 8.819103 7.107674 6.980214 39 H 6.723634 12.807264 10.477808 9.384201 9.245381 40 H 7.131944 11.598452 8.249665 9.005485 8.942404 41 H 4.950498 9.325538 5.980352 6.570298 6.543886 42 H 4.875552 6.262496 2.376787 3.287276 4.059247 43 H 3.942605 6.615498 3.936408 2.467763 3.416371 6 7 8 9 10 6 N 0.000000 7 N 2.261068 0.000000 8 N 2.184146 1.350833 0.000000 9 N 7.981830 6.854395 6.031904 0.000000 10 N 15.550472 14.256173 13.530261 7.585245 0.000000 11 C 1.357828 1.316923 2.074448 7.926403 15.421236 12 C 1.317477 2.206127 1.344051 6.819858 14.365658 13 C 3.585303 2.424186 1.439493 4.689255 12.124592 14 C 4.258772 3.346422 2.456790 3.762530 11.339957 15 C 4.207181 3.169629 2.834250 4.623408 12.016306 16 C 4.096028 3.733679 3.429436 5.546648 12.853312 17 C 4.674720 4.291237 4.372710 6.590621 13.644848 18 C 5.349377 4.449206 4.843630 6.838759 13.631768 19 C 5.394108 3.952507 4.413009 6.138395 12.883993 20 C 4.840444 3.259167 3.423040 5.038961 12.095119 21 C 5.693654 4.517570 3.745059 2.372781 9.907552 22 C 6.724319 5.785335 4.858968 1.337562 8.877727 23 C 8.527518 7.956299 6.857472 2.299291 7.747006 24 C 8.888674 7.967759 7.024310 1.338253 6.838224 25 C 10.304011 9.260452 8.382438 2.433573 5.370275 26 C 11.328237 10.438314 9.474668 3.707757 4.815751 27 C 12.637488 11.647686 10.736302 4.846544 3.495581 28 C 13.009419 11.806677 11.022523 5.045715 2.586900 29 C 12.135801 10.785753 10.106265 4.206444 3.503275 30 C 10.769211 9.472532 8.758628 2.825416 4.820317 31 C 14.409066 13.150674 12.401560 6.441864 1.159067 32 H 2.145098 2.091280 3.112313 8.836100 16.277381 33 H 2.145708 3.226884 2.125446 6.668332 14.139367 34 H 3.992169 4.165980 3.597721 5.737509 13.061694 35 H 6.146031 5.342350 5.846649 7.755520 14.290943 36 H 6.151159 4.620197 4.122985 2.548286 9.708072 37 H 9.273962 8.868689 7.712700 3.331576 7.682677 38 H 11.201650 10.514851 9.455591 4.061875 5.611930 39 H 13.451390 12.558941 11.596028 5.805466 3.474720 40 H 12.607709 11.113675 10.546939 4.842482 3.487987 41 H 10.146542 8.712826 8.108782 2.464454 5.637009 42 H 4.200686 2.486917 2.044845 4.741474 11.940951 43 H 4.001818 3.234275 2.078729 4.674010 11.957151 11 12 13 14 15 11 C 0.000000 12 C 2.083931 0.000000 13 C 3.454218 2.513495 0.000000 14 C 4.243043 3.200459 1.545219 0.000000 15 C 3.938254 3.548311 2.548103 1.565550 0.000000 16 C 4.070196 3.663407 3.557306 2.557468 1.393858 17 C 4.447296 4.590322 4.690439 3.824472 2.388604 18 C 4.771182 5.345849 5.080353 4.355453 2.790118 19 C 4.617008 5.233824 4.417221 3.853388 2.413747 20 C 4.179336 4.393681 3.151125 2.586731 1.391675 21 C 5.567163 4.612678 2.503414 1.467592 2.422310 22 C 6.772202 5.545605 3.583957 2.555255 3.598944 23 C 8.826456 7.271398 5.642738 4.710588 5.811236 24 C 8.977918 7.668240 5.697054 4.773259 5.733292 25 C 10.325566 9.092056 7.017894 6.139901 7.004469 26 C 11.457511 10.079810 8.127685 7.267849 8.208496 27 C 12.708811 11.397519 9.363946 8.525176 9.401222 28 C 12.937139 11.813460 9.627327 8.808237 9.551796 29 C 11.953113 10.990733 8.717680 7.910778 8.546205 30 C 10.618031 9.620447 7.378378 6.540674 7.219166 31 C 14.302413 13.219773 10.999466 10.201221 10.903724 32 H 1.076738 3.122890 4.436972 5.190909 4.681269 33 H 3.140211 1.075352 2.840299 3.315271 3.953987 34 H 4.318811 3.477998 3.786710 2.777698 2.171231 35 H 5.535834 6.284513 6.151225 5.434701 3.869339 36 H 5.788738 5.186111 2.904391 2.183505 2.669404 37 H 9.676544 8.009085 6.550643 5.652233 6.766989 38 H 11.457515 9.930482 8.160679 7.309373 8.343556 39 H 13.589962 12.192431 10.237643 9.407881 10.328721 40 H 12.317113 11.512995 9.172716 8.404767 8.917436 41 H 9.889128 9.056498 6.750479 5.934154 6.487354 42 H 3.735091 3.329361 1.082452 2.175376 2.877086 43 H 4.119014 2.787561 1.087558 2.149184 3.473611 16 17 18 19 20 16 C 0.000000 17 C 1.382512 0.000000 18 C 2.427188 1.393866 0.000000 19 C 2.788119 2.384350 1.378656 0.000000 20 C 2.393167 2.720954 2.369837 1.363144 0.000000 21 C 3.537828 4.673375 4.977532 4.269845 2.998254 22 C 4.467817 5.641251 6.066501 5.474320 4.284530 23 C 6.387306 7.579143 8.183882 7.759244 6.639300 24 C 6.505399 7.592771 7.966488 7.373128 6.290061 25 C 7.806698 8.805259 9.059587 8.407075 7.401487 26 C 8.920733 9.955548 10.304199 9.721594 8.707475 27 C 10.143002 11.115216 11.373538 10.748132 9.790192 28 C 10.380546 11.252020 11.340038 10.621828 9.744802 29 C 9.447919 10.255215 10.228033 9.438511 8.603306 30 C 8.126290 8.990654 9.031033 8.258818 7.355436 31 C 11.738244 12.561892 12.588975 11.851866 11.027040 32 H 4.724299 4.816082 4.956818 4.871158 4.700388 33 H 3.973913 5.053851 5.979011 5.935743 5.012992 34 H 1.078660 2.124995 3.390908 3.865565 3.389060 35 H 3.386187 2.133689 1.084901 2.169630 3.370953 36 H 3.946694 4.866226 4.861640 3.916929 2.702188 37 H 7.235442 8.431193 9.115140 8.763484 7.660803 38 H 8.960267 10.062935 10.549171 10.054017 8.997509 39 H 11.019088 12.015216 12.334076 11.751212 10.782246 40 H 9.864737 10.574753 10.407681 9.554606 8.809889 41 H 7.466877 8.262950 8.189360 7.343589 6.478997 42 H 4.096361 5.058287 5.157463 4.242811 2.988265 43 H 4.381944 5.611992 6.109800 5.480259 4.187728 21 22 23 24 25 21 C 0.000000 22 C 1.380558 0.000000 23 C 3.782915 2.417525 0.000000 24 C 3.522225 2.219371 1.397669 0.000000 25 C 4.797454 3.597928 2.547448 1.468139 0.000000 26 C 6.009845 4.717441 3.010685 2.499935 1.397543 27 C 7.205620 5.971934 4.391570 3.765803 2.413844 28 C 7.398484 6.314460 5.200432 4.251332 2.783388 29 C 6.459497 5.536313 4.956029 3.747263 2.414307 30 C 5.096820 4.155672 3.783821 2.472284 1.397919 31 C 8.776626 7.726676 6.602967 5.679163 4.211239 32 H 6.468298 7.722303 9.836647 9.933462 11.254777 33 H 4.660036 5.355971 6.780834 7.355348 8.805991 34 H 3.854471 4.558269 6.179565 6.527473 7.892347 35 H 6.006656 7.052562 9.114464 8.865861 9.896961 36 H 1.080288 2.085077 4.447916 3.861880 4.917702 37 H 4.824757 3.475706 1.076842 2.228312 2.932547 38 H 6.188231 4.828413 2.704415 2.734674 2.158989 39 H 8.136339 6.856741 5.043305 4.638316 3.393460 40 H 6.939588 6.176229 5.897376 4.612032 3.394349 41 H 4.470057 3.768937 4.056259 2.661597 2.142217 42 H 2.673387 3.859456 6.053800 5.868414 7.063388 43 H 2.845071 3.577399 5.297885 5.500088 6.827387 26 27 28 29 30 26 C 0.000000 27 C 1.382230 0.000000 28 C 2.402982 1.397618 0.000000 29 C 2.786314 2.424711 1.398070 0.000000 30 C 2.412946 2.785107 2.402093 1.381451 0.000000 31 C 3.707373 2.444669 1.427852 2.446046 3.707230 32 H 12.421919 13.651803 13.823362 12.791338 11.475043 33 H 9.681744 11.031269 11.565492 10.851560 9.478183 34 H 8.890556 10.167668 10.545810 9.727471 8.386629 35 H 11.137270 12.160385 12.073800 10.945491 9.803634 36 H 6.239153 7.309384 7.298010 6.211800 4.915640 37 H 2.876988 4.206489 5.249633 5.289754 4.303012 38 H 1.079740 2.123961 3.375302 3.865964 3.398268 39 H 2.140653 1.079435 2.151516 3.401930 3.864525 40 H 3.865890 3.401919 2.151916 1.079594 2.140746 41 H 3.387347 3.864399 3.384544 2.139075 1.079364 42 H 8.253840 9.404915 9.523261 8.518069 7.233098 43 H 7.820231 9.078366 9.451631 8.655455 7.328225 31 32 33 34 35 31 C 0.000000 32 H 15.170890 0.000000 33 H 12.985186 4.151409 0.000000 34 H 11.930063 5.058409 3.522558 0.000000 35 H 13.279048 5.554770 6.935381 4.250970 0.000000 36 H 8.613847 6.586177 5.411103 4.498398 5.839400 37 H 6.579651 10.705394 7.413929 6.918352 10.028764 38 H 4.566570 12.458779 9.426552 8.801157 11.410951 39 H 2.665339 14.554832 11.760791 10.975480 13.121945 40 H 2.667227 13.098873 11.461678 10.244816 11.067214 41 H 4.582099 10.697141 9.023359 7.842235 8.948915 42 H 10.846528 4.574035 3.823510 4.546703 6.194361 43 H 10.829059 5.143356 2.777932 4.406122 7.186750 36 37 38 39 40 36 H 0.000000 37 H 5.521698 0.000000 38 H 6.588408 2.208094 0.000000 39 H 8.305427 4.647969 2.446309 0.000000 40 H 6.535740 6.310074 4.945511 4.292362 0.000000 41 H 4.111798 4.784107 4.287683 4.943831 2.471273 42 H 2.658316 7.023419 8.413767 10.328876 8.863698 43 H 3.404884 6.116279 7.758046 9.888831 9.194089 41 42 43 41 H 0.000000 42 H 6.507759 0.000000 43 H 6.824833 1.777337 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): 0.3372780 0.0583699 0.0557906 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 2823.7829319139 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 = 2823.7476695547 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.059829 -0.031512 0.020669 Rot= 0.999997 0.000591 -0.000216 -0.002349 Ang= 0.28 deg. B after Tr= 0.016182 -0.022592 0.012774 Rot= 1.000000 0.000702 -0.000388 -0.000559 Ang= 0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2021 748. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1202 776. Error on total polarization charges = 0.00814 SCF Done: E(RPW6B95D3) = -1756.79844738 A.U. after 14 cycles NFock= 14 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 -0.000511496 -0.000766618 -0.000650021 2 9 0.000465425 0.000854901 0.000709285 3 9 0.000280683 -0.001960410 0.000695796 4 8 0.002032938 -0.001207252 -0.001171869 5 1 -0.001849800 0.000203455 -0.000438822 6 7 -0.000509840 0.000929515 0.001042921 7 7 -0.000472787 -0.000997370 -0.000436907 8 7 0.000395938 -0.000198230 0.002117579 9 7 -0.000233182 -0.000504530 0.000391892 10 7 0.000169795 0.000079975 -0.000574761 11 6 0.000598257 0.000076426 -0.001285742 12 6 0.000450540 0.000149410 -0.000677059 13 6 -0.000669865 0.000553019 -0.001512173 14 6 0.000224562 0.001602961 -0.000723097 15 6 0.000317337 -0.000076002 0.001026954 16 6 -0.000447798 0.000139200 0.000460072 17 6 -0.000495385 -0.000460137 -0.000768758 18 6 0.000261765 0.000373111 -0.000103004 19 6 -0.000795876 -0.002063170 -0.000432487 20 6 0.001155170 0.000692388 0.000754211 21 6 -0.000082006 0.000761041 0.000324799 22 6 0.000625436 0.001013188 -0.000128516 23 6 0.000389428 0.000402269 0.001441310 24 6 -0.000564650 -0.000226309 -0.000399929 25 6 0.000098747 -0.000381192 -0.000219527 26 6 -0.000131094 0.000929176 0.000089500 27 6 0.000143169 0.000377204 -0.000709099 28 6 -0.000118710 0.000574894 0.000315613 29 6 0.000149173 -0.001054238 -0.000149650 30 6 -0.000002331 -0.000066459 0.000145581 31 6 -0.000267458 -0.000331346 0.000966927 32 1 0.000028494 0.000137856 -0.000333895 33 1 -0.000298249 -0.000499988 0.000266181 34 1 0.000143277 -0.000229697 -0.000506827 35 1 -0.000104912 0.000087734 -0.000069209 36 1 -0.000110516 0.000560860 -0.000285452 37 1 -0.000066618 -0.000032921 0.000378252 38 1 0.000132282 -0.000441500 -0.000188619 39 1 -0.000083032 -0.000036391 0.000383572 40 1 -0.000081131 0.000261968 0.000229316 41 1 0.000127324 -0.000045542 -0.000377040 42 1 -0.000171497 0.001130730 -0.000006041 43 1 -0.000121510 -0.000311979 0.000408742 ------------------------------------------------------------------- Cartesian Forces: Max 0.002117579 RMS 0.000678329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004371764 RMS 0.000692863 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -8.86D-05 DEPred=-5.61D-04 R= 1.58D-01 Trust test= 1.58D-01 RLast= 1.99D-01 DXMaxT set to 1.86D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00286 0.00931 0.01180 0.01203 0.01212 Eigenvalues --- 0.01450 0.01527 0.01624 0.01653 0.01699 Eigenvalues --- 0.01716 0.01802 0.01842 0.01874 0.01994 Eigenvalues --- 0.02088 0.02122 0.02124 0.02137 0.02184 Eigenvalues --- 0.02192 0.02225 0.02225 0.02228 0.02256 Eigenvalues --- 0.02257 0.02259 0.02266 0.02281 0.02288 Eigenvalues --- 0.02344 0.02358 0.02499 0.02504 0.02553 Eigenvalues --- 0.02586 0.03242 0.04566 0.05511 0.06841 Eigenvalues --- 0.06936 0.07707 0.09262 0.11067 0.12670 Eigenvalues --- 0.15982 0.15985 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16016 0.16144 Eigenvalues --- 0.16356 0.17131 0.19541 0.22004 0.22076 Eigenvalues --- 0.22179 0.22986 0.23460 0.23549 0.23700 Eigenvalues --- 0.23817 0.24096 0.24507 0.24882 0.24955 Eigenvalues --- 0.24963 0.24996 0.24998 0.25000 0.25327 Eigenvalues --- 0.26558 0.27387 0.28056 0.28433 0.34697 Eigenvalues --- 0.34899 0.35448 0.35490 0.35635 0.35794 Eigenvalues --- 0.35873 0.35893 0.35950 0.35962 0.36023 Eigenvalues --- 0.36266 0.36308 0.36337 0.36781 0.40032 Eigenvalues --- 0.40395 0.41294 0.42148 0.42701 0.42935 Eigenvalues --- 0.44157 0.44805 0.45490 0.46080 0.46283 Eigenvalues --- 0.46916 0.47281 0.47337 0.47710 0.48818 Eigenvalues --- 0.48889 0.51308 0.52169 0.52504 0.53120 Eigenvalues --- 0.54199 0.54474 0.54775 0.56269 0.57640 Eigenvalues --- 0.60227 0.63800 1.28820 RFO step: Lambda=-1.92177716D-04 EMin= 2.86001836D-03 Quartic linear search produced a step of -0.43474. Iteration 1 RMS(Cart)= 0.04929141 RMS(Int)= 0.00076162 Iteration 2 RMS(Cart)= 0.00167812 RMS(Int)= 0.00000985 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000985 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33663 0.00101 0.00411 -0.00245 0.00166 3.33828 R2 3.18000 0.00127 0.00640 -0.00445 0.00195 3.18195 R3 2.54555 -0.00116 -0.00390 0.00288 -0.00102 2.54453 R4 2.58834 -0.00038 -0.00678 0.00693 0.00015 2.58849 R5 1.81976 0.00179 0.00182 0.00019 0.00201 1.82177 R6 2.65846 0.00105 0.00385 -0.00318 0.00067 2.65912 R7 2.56592 -0.00050 0.00003 -0.00065 -0.00061 2.56531 R8 2.48967 -0.00008 -0.00095 0.00031 -0.00063 2.48904 R9 2.55270 0.00053 0.00155 -0.00153 0.00001 2.55272 R10 2.48862 0.00029 -0.00036 0.00062 0.00026 2.48888 R11 2.53989 0.00012 0.00101 -0.00050 0.00051 2.54040 R12 2.72025 -0.00058 -0.00129 0.00040 -0.00090 2.71935 R13 2.52763 0.00025 -0.00253 0.00305 0.00052 2.52814 R14 2.52893 -0.00011 0.00270 -0.00293 -0.00023 2.52870 R15 2.19032 -0.00054 -0.00016 -0.00010 -0.00026 2.19006 R16 2.03474 0.00036 0.00044 0.00002 0.00046 2.03520 R17 2.03212 0.00059 0.00064 0.00025 0.00089 2.03301 R18 2.92004 -0.00052 -0.00165 0.00093 -0.00072 2.91932 R19 2.04554 0.00101 0.00110 0.00032 0.00143 2.04697 R20 2.05519 0.00036 0.00059 0.00021 0.00080 2.05598 R21 2.95846 -0.00291 0.00038 -0.00609 -0.00571 2.95275 R22 2.77335 0.00137 -0.00028 0.00242 0.00213 2.77548 R23 2.63401 0.00040 -0.00024 0.00094 0.00072 2.63473 R24 2.62988 -0.00274 -0.00035 -0.00266 -0.00301 2.62687 R25 2.61257 0.00039 0.00063 -0.00018 0.00048 2.61305 R26 2.03837 0.00023 0.00044 -0.00005 0.00038 2.03876 R27 2.63403 -0.00017 0.00249 -0.00324 -0.00074 2.63328 R28 2.60528 -0.00052 -0.00603 0.00575 -0.00029 2.60499 R29 2.05017 0.00015 -0.00028 0.00057 0.00029 2.05046 R30 2.57597 -0.00017 -0.00323 0.00329 0.00004 2.57601 R31 2.60888 0.00096 0.00223 -0.00126 0.00097 2.60985 R32 2.04145 0.00052 0.00030 0.00031 0.00061 2.04206 R33 2.64121 -0.00063 -0.00453 0.00400 -0.00054 2.64068 R34 2.03494 0.00025 0.00011 0.00035 0.00047 2.03540 R35 2.77438 -0.00016 0.00010 -0.00037 -0.00026 2.77412 R36 2.64097 -0.00033 -0.00015 -0.00031 -0.00046 2.64052 R37 2.64168 -0.00026 0.00024 -0.00077 -0.00053 2.64115 R38 2.61204 0.00009 -0.00051 0.00082 0.00031 2.61235 R39 2.04041 0.00047 0.00071 0.00011 0.00083 2.04124 R40 2.64111 -0.00024 0.00029 -0.00075 -0.00047 2.64065 R41 2.03984 0.00033 0.00049 0.00009 0.00058 2.04042 R42 2.64197 -0.00016 -0.00009 -0.00018 -0.00027 2.64170 R43 2.69825 0.00029 -0.00018 0.00073 0.00055 2.69880 R44 2.61056 0.00030 -0.00015 0.00070 0.00055 2.61112 R45 2.04014 0.00030 0.00053 -0.00003 0.00051 2.04064 R46 2.03970 0.00028 0.00026 0.00029 0.00054 2.04025 A1 1.55314 0.00022 -0.00115 0.00215 0.00100 1.55414 A2 1.91052 -0.00097 -0.00411 0.00013 -0.00398 1.90654 A3 1.78580 0.00092 0.00254 -0.00201 0.00052 1.78632 A4 1.78155 0.00091 0.00284 -0.00215 0.00069 1.78224 A5 1.91806 -0.00077 -0.00226 0.00137 -0.00088 1.91718 A6 2.10490 0.00094 -0.00002 0.00084 0.00084 2.10575 A7 2.25277 -0.00019 0.00124 -0.00155 -0.00027 2.25249 A8 1.95613 0.00077 0.00024 0.00173 0.00196 1.95809 A9 2.01425 -0.00105 -0.00303 0.00242 -0.00062 2.01363 A10 2.14913 0.00047 0.00126 -0.00107 0.00018 2.14931 A11 2.11975 0.00058 0.00179 -0.00131 0.00048 2.12023 A12 1.92498 -0.00002 -0.00010 0.00039 0.00028 1.92526 A13 2.21953 0.00003 0.00037 -0.00088 -0.00051 2.21902 A14 2.13865 -0.00001 -0.00027 0.00052 0.00025 2.13890 A15 1.93292 0.00026 0.00052 0.00027 0.00079 1.93370 A16 1.87638 0.00030 0.00188 -0.00003 0.00185 1.87822 A17 1.91827 -0.00021 -0.00013 -0.00143 -0.00155 1.91671 A18 1.92901 -0.00024 -0.00046 -0.00001 -0.00047 1.92854 A19 1.88805 -0.00037 -0.00180 -0.00040 -0.00220 1.88586 A20 1.91949 0.00026 -0.00000 0.00161 0.00161 1.92110 A21 1.83072 -0.00013 -0.00009 0.00181 0.00175 1.83246 A22 1.94853 -0.00001 -0.00260 0.00244 -0.00015 1.94838 A23 1.95670 0.00124 0.00272 0.00296 0.00569 1.96239 A24 1.91973 -0.00004 -0.00302 0.00008 -0.00294 1.91679 A25 1.96109 -0.00019 0.00406 -0.00477 -0.00072 1.96037 A26 1.84919 -0.00086 -0.00121 -0.00247 -0.00371 1.84548 A27 2.08508 0.00336 0.00224 0.00388 0.00612 2.09120 A28 2.12778 -0.00437 -0.00659 -0.00113 -0.00771 2.12007 A29 2.06718 0.00100 0.00382 -0.00247 0.00137 2.06855 A30 2.07184 -0.00069 0.00213 -0.00327 -0.00109 2.07075 A31 2.13497 0.00064 -0.00151 0.00322 0.00171 2.13668 A32 2.07495 0.00004 -0.00107 0.00021 -0.00087 2.07408 A33 2.06311 0.00045 0.00177 -0.00094 0.00081 2.06392 A34 2.09087 -0.00029 0.00045 -0.00149 -0.00105 2.08982 A35 2.12768 -0.00016 -0.00220 0.00227 0.00010 2.12778 A36 2.07049 -0.00035 -0.00792 0.00767 -0.00025 2.07025 A37 2.06432 0.00020 0.00448 -0.00441 0.00007 2.06439 A38 2.14690 0.00014 0.00324 -0.00321 0.00004 2.14694 A39 2.08764 0.00066 0.01704 -0.01635 0.00063 2.08827 A40 2.05237 -0.00243 0.00389 -0.00842 -0.00451 2.04786 A41 2.09370 0.00290 0.00937 -0.00421 0.00517 2.09888 A42 2.13574 -0.00047 -0.01334 0.01265 -0.00072 2.13503 A43 2.22615 0.00189 0.00226 0.00123 0.00349 2.22963 A44 2.04463 -0.00125 -0.00000 -0.00272 -0.00272 2.04190 A45 2.01231 -0.00064 -0.00227 0.00149 -0.00078 2.01153 A46 1.96921 -0.00090 -0.00007 -0.00217 -0.00224 1.96697 A47 2.19024 0.00134 0.00044 0.00209 0.00253 2.19277 A48 2.12229 -0.00043 -0.00035 0.00020 -0.00015 2.12214 A49 1.95044 -0.00032 -0.00078 -0.00012 -0.00089 1.94955 A50 2.09910 0.00045 0.00075 0.00082 0.00157 2.10068 A51 2.23363 -0.00013 -0.00002 -0.00070 -0.00071 2.23292 A52 1.99577 0.00024 0.00178 -0.00156 0.00021 1.99598 A53 2.09769 -0.00016 -0.00225 0.00201 -0.00024 2.09745 A54 2.18961 -0.00008 0.00052 -0.00044 0.00008 2.18969 A55 2.11972 0.00030 0.00046 0.00064 0.00110 2.12082 A56 2.08045 -0.00004 0.00051 -0.00085 -0.00034 2.08011 A57 2.08301 -0.00026 -0.00097 0.00021 -0.00076 2.08225 A58 2.10375 0.00022 0.00067 -0.00013 0.00055 2.10430 A59 2.10718 -0.00026 -0.00109 0.00023 -0.00086 2.10631 A60 2.07224 0.00004 0.00041 -0.00010 0.00031 2.07255 A61 2.08801 0.00025 0.00063 0.00002 0.00066 2.08867 A62 2.10006 0.00010 0.00036 0.00028 0.00064 2.10070 A63 2.09511 -0.00035 -0.00099 -0.00031 -0.00130 2.09381 A64 2.09952 -0.00056 -0.00149 -0.00003 -0.00152 2.09800 A65 2.09113 0.00007 0.00040 -0.00006 0.00034 2.09147 A66 2.09253 0.00049 0.00109 0.00009 0.00118 2.09371 A67 2.08714 0.00039 0.00107 0.00008 0.00116 2.08830 A68 2.09488 -0.00040 -0.00116 -0.00025 -0.00141 2.09347 A69 2.10117 0.00000 0.00009 0.00017 0.00026 2.10142 A70 2.10493 -0.00004 0.00007 -0.00016 -0.00009 2.10485 A71 2.07955 -0.00027 -0.00133 0.00021 -0.00111 2.07843 A72 2.09871 0.00031 0.00125 -0.00005 0.00120 2.09991 A73 3.13400 0.00061 0.00392 0.01278 0.01670 3.15070 A74 3.14071 0.00004 0.00035 0.00086 0.00121 3.14191 D1 0.00449 -0.00036 -0.00559 -0.00293 -0.00852 -0.00403 D2 3.08889 -0.00028 -0.00526 -0.00054 -0.00580 3.08309 D3 -0.00977 0.00037 0.00578 0.00297 0.00876 -0.00101 D4 3.12993 0.00013 0.00050 0.00283 0.00334 3.13326 D5 -2.87822 0.00041 0.00141 0.00806 0.00948 -2.86874 D6 -0.79976 0.00027 -0.00360 0.01053 0.00693 -0.79284 D7 1.27206 0.00002 -0.00509 0.01103 0.00594 1.27801 D8 0.00735 -0.00028 -0.00214 -0.00279 -0.00493 0.00242 D9 3.13832 -0.00000 -0.00072 0.00131 0.00059 3.13891 D10 -0.01443 0.00018 0.00076 0.00198 0.00274 -0.01169 D11 3.13543 -0.00008 -0.00148 -0.00077 -0.00224 3.13319 D12 -0.01163 -0.00013 -0.00188 -0.00096 -0.00285 -0.01448 D13 -3.03370 0.00000 0.00574 -0.00614 -0.00037 -3.03407 D14 0.00258 0.00026 0.00253 0.00236 0.00490 0.00747 D15 -3.12859 -0.00001 0.00115 -0.00167 -0.00052 -3.12911 D16 0.01734 -0.00005 0.00069 -0.00068 0.00001 0.01735 D17 -3.13207 0.00019 0.00280 0.00191 0.00471 -3.12736 D18 3.02634 -0.00010 -0.00794 0.00530 -0.00263 3.02371 D19 -0.12306 0.00014 -0.00583 0.00789 0.00206 -0.12100 D20 1.75193 0.00013 -0.00572 0.00698 0.00126 1.75319 D21 -0.35712 0.00007 -0.00666 0.00686 0.00020 -0.35692 D22 -2.44608 -0.00030 -0.00771 0.00574 -0.00196 -2.44804 D23 -1.24474 0.00030 0.00386 0.00043 0.00428 -1.24046 D24 2.92940 0.00025 0.00292 0.00031 0.00322 2.93263 D25 0.84044 -0.00013 0.00187 -0.00080 0.00106 0.84150 D26 0.00235 0.00024 0.00376 0.00205 0.00580 0.00815 D27 -3.08457 0.00010 0.00341 -0.00031 0.00310 -3.08148 D28 -0.01009 0.00004 0.00072 0.00028 0.00099 -0.00909 D29 -3.13587 -0.00013 -0.00266 -0.00062 -0.00329 -3.13915 D30 1.26114 -0.00106 -0.02716 -0.04132 -0.06848 1.19266 D31 -0.83656 -0.00095 -0.02249 -0.04529 -0.06778 -0.90434 D32 -2.89199 0.00026 -0.02152 -0.03925 -0.06078 -2.95278 D33 -2.94450 -0.00067 -0.02478 -0.04120 -0.06598 -3.01048 D34 1.24099 -0.00056 -0.02011 -0.04517 -0.06528 1.17571 D35 -0.81445 0.00066 -0.01914 -0.03913 -0.05828 -0.87273 D36 -0.84211 -0.00073 -0.02618 -0.03949 -0.06567 -0.90777 D37 -2.93981 -0.00062 -0.02151 -0.04345 -0.06496 -3.00477 D38 1.28794 0.00060 -0.02054 -0.03742 -0.05796 1.22998 D39 -0.06173 0.00035 0.00733 0.00285 0.01016 -0.05156 D40 -3.11676 0.00038 0.01376 -0.00081 0.01297 -3.10379 D41 1.96310 0.00016 0.00383 0.00658 0.01040 1.97349 D42 -1.09194 0.00019 0.01027 0.00293 0.01321 -1.07873 D43 -2.19652 -0.00061 0.00630 -0.00061 0.00568 -2.19083 D44 1.03163 -0.00058 0.01274 -0.00426 0.00849 1.04012 D45 0.08784 0.00022 0.00551 -0.00192 0.00358 0.09142 D46 -3.03794 0.00022 0.00609 -0.00103 0.00505 -3.03288 D47 -1.96896 -0.00033 0.00095 -0.00301 -0.00205 -1.97101 D48 1.18845 -0.00033 0.00153 -0.00212 -0.00058 1.18787 D49 2.21742 0.00038 0.00311 0.00119 0.00431 2.22173 D50 -0.90836 0.00038 0.00370 0.00209 0.00578 -0.90258 D51 -3.08632 0.00026 0.00440 -0.00120 0.00318 -3.08314 D52 -0.00282 0.00001 -0.00370 0.00204 -0.00169 -0.00450 D53 -0.02827 -0.00004 -0.00242 0.00238 -0.00001 -0.02828 D54 3.05522 -0.00029 -0.01052 0.00562 -0.00487 3.05035 D55 0.05589 -0.00005 -0.00169 0.00020 -0.00149 0.05440 D56 3.14129 0.00008 -0.00288 0.00050 -0.00238 3.13891 D57 -3.00000 -0.00014 0.00477 -0.00373 0.00104 -2.99896 D58 0.08540 -0.00000 0.00358 -0.00342 0.00016 0.08556 D59 3.13640 0.00003 -0.00217 0.00522 0.00306 3.13946 D60 -0.06480 0.00003 -0.00160 0.00199 0.00041 -0.06439 D61 0.05087 0.00025 0.00567 0.00198 0.00766 0.05853 D62 3.13286 0.00026 0.00625 -0.00125 0.00501 3.13786 D63 -3.09913 -0.00004 0.00369 -0.00740 -0.00369 -3.10282 D64 0.09908 0.00001 0.00704 -0.00831 -0.00126 0.09782 D65 0.10299 -0.00007 0.00307 -0.00414 -0.00106 0.10193 D66 -2.98199 -0.00001 0.00642 -0.00505 0.00137 -2.98061 D67 -0.04594 0.00002 -0.00157 0.00277 0.00120 -0.04474 D68 3.03619 -0.00004 -0.00506 0.00371 -0.00135 3.03484 D69 3.03654 -0.00001 -0.00309 0.00109 -0.00199 3.03456 D70 -0.04756 0.00002 -0.00167 0.00090 -0.00077 -0.04833 D71 0.09746 -0.00009 -0.00157 -0.00046 -0.00203 0.09542 D72 -3.10603 -0.00001 -0.00120 0.00206 0.00087 -3.10517 D73 -3.05970 -0.00009 -0.00213 -0.00137 -0.00350 -3.06320 D74 0.02000 -0.00002 -0.00175 0.00115 -0.00060 0.01940 D75 0.01360 -0.00033 -0.00508 -0.00256 -0.00764 0.00596 D76 3.13841 -0.00015 -0.00151 -0.00159 -0.00310 3.13531 D77 -3.12592 -0.00006 0.00070 -0.00241 -0.00171 -3.12763 D78 -0.00111 0.00012 0.00427 -0.00143 0.00283 0.00172 D79 -3.06220 0.00009 0.00467 -0.00292 0.00176 -3.06045 D80 0.08038 0.00006 0.00394 -0.00312 0.00082 0.08120 D81 0.09707 -0.00010 0.00089 -0.00391 -0.00303 0.09404 D82 -3.04353 -0.00014 0.00015 -0.00412 -0.00397 -3.04749 D83 -3.13811 -0.00002 -0.00033 -0.00017 -0.00051 -3.13862 D84 0.00966 -0.00000 0.00036 -0.00042 -0.00006 0.00960 D85 0.00248 0.00001 0.00040 0.00003 0.00043 0.00292 D86 -3.13292 0.00003 0.00110 -0.00022 0.00087 -3.13205 D87 3.13845 0.00003 0.00040 0.00006 0.00046 3.13891 D88 -0.00132 0.00001 -0.00007 0.00029 0.00022 -0.00110 D89 -0.00217 -0.00001 -0.00032 -0.00014 -0.00046 -0.00262 D90 3.14125 -0.00003 -0.00079 0.00009 -0.00070 3.14055 D91 -0.00106 -0.00001 -0.00018 0.00009 -0.00009 -0.00115 D92 -3.14070 0.00001 0.00019 -0.00002 0.00017 -3.14053 D93 3.13447 -0.00002 -0.00087 0.00034 -0.00053 3.13394 D94 -0.00517 -0.00001 -0.00050 0.00023 -0.00027 -0.00544 D95 -0.00070 -0.00001 -0.00013 -0.00010 -0.00023 -0.00093 D96 3.14150 0.00001 0.00011 0.00002 0.00013 -3.14156 D97 3.13895 -0.00002 -0.00050 0.00001 -0.00049 3.13846 D98 -0.00204 -0.00001 -0.00026 0.00013 -0.00013 -0.00217 D99 0.00101 0.00001 0.00021 -0.00000 0.00020 0.00121 D100 3.14155 0.00001 0.00027 0.00008 0.00035 -3.14128 D101 -3.14119 -0.00001 -0.00003 -0.00013 -0.00015 -3.14134 D102 -0.00065 -0.00000 0.00003 -0.00004 -0.00001 -0.00065 D103 0.00043 0.00000 0.00002 0.00012 0.00014 0.00058 D104 3.14018 0.00002 0.00049 -0.00010 0.00039 3.14057 D105 -3.14010 -0.00000 -0.00004 0.00004 -0.00001 -3.14011 D106 -0.00035 0.00001 0.00043 -0.00019 0.00024 -0.00011 Item Value Threshold Converged? Maximum Force 0.004372 0.000002 NO RMS Force 0.000693 0.000001 NO Maximum Displacement 0.307651 0.000006 NO RMS Displacement 0.049398 0.000004 NO Predicted change in Energy=-2.262734D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.237019 5.337984 7.759233 2 9 0 -0.240953 7.377790 1.478143 3 9 0 3.055077 10.106722 4.820505 4 8 0 2.787250 5.900933 5.079424 5 1 0 1.843015 5.710686 5.039414 6 7 0 4.865135 6.207454 1.517477 7 7 0 4.815186 8.224065 2.537523 8 7 0 4.718069 7.226949 3.443666 9 7 0 1.916997 7.709041 8.764288 10 7 0 -0.163143 9.188307 15.904653 11 6 0 4.906116 7.559585 1.404012 12 6 0 4.736797 6.037615 2.817303 13 6 0 4.465105 7.517693 4.830119 14 6 0 2.976257 7.292051 5.174990 15 6 0 2.074210 8.066942 4.161406 16 6 0 1.268095 7.360344 3.269889 17 6 0 0.532951 8.068234 2.336888 18 6 0 0.518136 9.461437 2.313884 19 6 0 1.353757 10.144833 3.171189 20 6 0 2.130255 9.451522 4.051299 21 6 0 2.625421 7.815599 6.501622 22 6 0 2.251870 7.099099 7.621644 23 6 0 1.781069 5.495990 9.372422 24 6 0 1.659188 6.836999 9.745956 25 6 0 1.270709 7.318294 11.077295 26 6 0 1.088381 6.438568 12.147476 27 6 0 0.718987 6.912832 13.392320 28 6 0 0.527870 8.284102 13.581355 29 6 0 0.710158 9.172836 12.517812 30 6 0 1.079087 8.688171 11.277568 31 6 0 0.146275 8.777806 14.865969 32 1 0 5.010286 8.068473 0.460576 33 1 0 4.658129 5.103819 3.345728 34 1 0 1.240901 6.282124 3.244426 35 1 0 -0.192009 9.957288 1.660298 36 1 0 2.643591 8.888891 6.625849 37 1 0 1.614200 4.621802 9.979112 38 1 0 1.239085 5.376596 12.019856 39 1 0 0.579955 6.230149 14.217218 40 1 0 0.561619 10.231742 12.668661 41 1 0 1.221867 9.364823 10.448469 42 1 0 4.742575 8.550144 5.004451 43 1 0 5.060458 6.859669 5.459611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.053598 0.000000 3 F 5.660936 5.429758 0.000000 4 O 2.793034 4.931566 4.222254 0.000000 5 H 2.773366 4.450260 4.565320 0.964040 0.000000 6 N 6.828066 5.238641 5.421310 4.135097 4.667336 7 N 6.499435 5.234788 3.443020 3.996340 4.627130 8 N 5.324276 5.336472 3.599211 2.856937 3.620967 9 N 2.595084 7.606207 4.753685 4.195809 4.227716 10 N 9.323821 14.539884 11.578375 11.691759 11.583261 11 C 7.242128 5.150812 4.646146 4.555149 5.100703 12 C 5.582207 5.326106 4.837213 2.989416 3.663145 13 C 4.277289 5.779472 2.948108 2.343344 3.191306 14 C 3.323125 4.901476 2.838000 1.407148 1.950214 15 C 4.518636 3.610375 2.357375 2.458206 2.525132 16 C 5.018262 2.342624 3.624956 2.777072 2.486589 17 C 6.305548 1.346508 4.084717 4.159394 3.818108 18 C 7.043383 2.369866 3.624309 5.047205 4.822029 19 C 6.703439 3.614697 2.369850 4.868978 4.836456 20 C 5.539076 4.067446 1.369768 3.754379 3.879785 21 C 2.805533 5.800269 2.874022 2.390560 2.679715 22 C 1.766544 6.635845 4.187758 2.860963 2.960197 23 C 1.683816 8.363575 6.603173 4.427890 4.338766 24 C 2.554996 8.500572 6.074509 4.891345 4.842923 25 C 3.983080 9.717633 7.078610 6.346909 6.274388 26 C 4.667690 10.792772 8.426609 7.289208 7.184972 27 C 6.042867 11.961826 9.441094 8.625884 8.513497 28 C 6.745214 12.161425 9.298452 9.114116 9.017585 29 C 6.299323 11.225021 8.100575 8.387447 8.318430 30 C 4.994321 9.974384 6.900035 7.007389 6.954392 31 C 8.167576 13.466399 10.542224 10.536964 10.432993 32 H 8.271455 5.393329 5.194833 5.565419 6.046200 33 H 5.039408 5.714877 5.456535 2.672318 3.340917 34 H 4.718806 2.552671 4.516947 2.429758 1.977642 35 H 8.027151 2.586385 4.533521 6.084441 5.795980 36 H 3.749507 6.091215 2.216235 3.367486 3.641248 37 H 2.414267 9.127077 7.666270 5.197996 5.063461 38 H 4.376103 10.831575 8.803555 7.130311 7.014479 39 H 6.726618 12.816981 10.461943 9.406370 9.278860 40 H 7.131502 11.576566 8.235685 9.016976 8.960320 41 H 4.947521 9.303489 5.965321 6.578419 6.557166 42 H 4.917784 6.216495 2.303132 3.293514 4.058472 43 H 3.946592 6.650225 3.869542 2.496236 3.442189 6 7 8 9 10 6 N 0.000000 7 N 2.260467 0.000000 8 N 2.184308 1.350840 0.000000 9 N 7.966339 6.887478 6.032200 0.000000 10 N 15.529324 14.296632 13.525877 7.582877 0.000000 11 C 1.357503 1.317061 2.075138 7.945491 15.447288 12 C 1.317142 2.205672 1.344320 6.790550 14.325328 13 C 3.584738 2.424359 1.439019 4.691178 12.118454 14 C 4.256948 3.347617 2.456752 3.765498 11.339193 15 C 4.270518 3.189771 2.865437 4.619451 12.006958 16 C 4.163988 3.723470 3.456922 5.543562 12.846289 17 C 4.785578 4.289764 4.409981 6.584533 13.631704 18 C 5.488085 4.477248 4.889661 6.829013 13.610575 19 C 5.528788 4.009036 4.461713 6.126425 12.859123 20 C 4.942044 3.317683 3.466226 5.029313 12.076050 21 C 5.695977 4.547087 3.751904 2.373368 9.903404 22 C 6.699630 5.803828 4.853245 1.337836 8.877236 23 C 8.468636 7.960157 6.839030 2.299107 7.751336 24 C 8.853377 7.990355 7.016243 1.338131 6.839524 25 C 10.273460 9.290395 8.376451 2.433181 5.371803 26 C 11.283357 10.460797 9.463217 3.707650 4.821178 27 C 12.597619 11.675821 10.726931 4.846427 3.502536 28 C 12.986974 11.846979 11.020349 5.046237 2.587044 29 C 12.127023 10.833170 10.108904 4.205722 3.497655 30 C 10.758601 9.516418 8.760558 2.824423 4.816969 31 C 14.389461 13.194542 12.400624 6.442688 1.158928 32 H 2.145111 2.091885 3.113259 8.868442 16.325990 33 H 2.145544 3.227041 2.126232 6.607706 14.058958 34 H 4.015346 4.128724 3.608752 5.741261 13.065167 35 H 6.297330 5.370809 5.894406 7.743978 14.265126 36 H 6.182300 4.676775 4.146300 2.548119 9.698640 37 H 9.202290 8.865656 7.689788 3.331445 7.689210 38 H 11.141747 10.526691 9.438124 4.061846 5.620234 39 H 13.403235 12.582851 11.583912 5.805966 3.485732 40 H 12.612060 11.169761 10.554875 4.842025 3.476447 41 H 10.149138 8.763352 8.115492 2.461969 5.631994 42 H 4.202643 2.489445 2.046338 4.777836 11.970285 43 H 4.000495 3.234244 2.077537 4.639361 11.908294 11 12 13 14 15 11 C 0.000000 12 C 2.083856 0.000000 13 C 3.454629 2.513141 0.000000 14 C 4.244550 3.198718 1.544835 0.000000 15 C 3.985013 3.607513 2.542682 1.562529 0.000000 16 C 4.093457 3.739831 3.560891 2.559666 1.394240 17 C 4.500395 4.693243 4.688404 3.824530 2.388377 18 C 4.868191 5.456472 5.068348 4.351382 2.789144 19 C 4.735575 5.332863 4.397090 3.845269 2.411890 20 C 4.277026 4.468956 3.130141 2.577153 1.390082 21 C 5.590415 4.603623 2.503419 1.468721 2.417357 22 C 6.776136 5.512105 3.586954 2.558922 3.597433 23 C 8.804539 7.211052 5.650119 4.719401 5.818110 24 C 8.980685 7.623446 5.701049 4.778648 5.733428 25 C 10.336673 9.048833 7.019339 6.143842 7.002542 26 C 11.456605 10.026157 8.130835 7.273793 8.209797 27 C 12.714947 11.346356 9.365390 8.530158 9.400976 28 C 12.960774 11.773980 9.626699 8.811683 9.548495 29 C 11.988544 10.960990 8.714341 7.911359 8.538920 30 C 10.649270 9.590640 7.375956 6.541396 7.212208 31 C 14.330542 13.181498 10.998112 10.204477 10.899996 32 H 1.076982 3.123034 4.437735 5.192861 4.724055 33 H 3.140469 1.075823 2.840328 3.311080 4.015229 34 H 4.295676 3.530369 3.799545 2.785407 2.172747 35 H 5.639640 6.402783 6.139064 5.430880 3.868424 36 H 5.844113 5.197722 2.902196 2.183016 2.659562 37 H 9.643631 7.940192 6.559418 5.662598 6.776894 38 H 11.441534 9.867012 8.166016 7.317030 8.348091 39 H 13.589014 12.135669 10.240594 9.414446 10.330825 40 H 12.365573 11.492261 9.167661 8.404009 8.907731 41 H 9.931505 9.036579 6.745098 5.931598 6.475967 42 H 3.737796 3.331135 1.083207 2.175261 2.839786 43 H 4.118445 2.786095 1.087980 2.147523 3.472826 16 17 18 19 20 16 C 0.000000 17 C 1.382764 0.000000 18 C 2.427134 1.393472 0.000000 19 C 2.787555 2.383704 1.378501 0.000000 20 C 2.393104 2.721042 2.370155 1.363166 0.000000 21 C 3.534641 4.667683 4.968560 4.258433 2.987561 22 C 4.469209 5.641148 6.062903 5.467143 4.277388 23 C 6.401552 7.594272 8.194067 7.762063 6.639467 24 C 6.508938 7.594645 7.964005 7.366316 6.283849 25 C 7.807519 8.803488 9.053000 8.396590 7.392841 26 C 8.927122 9.960519 10.303516 9.714965 8.701234 27 C 10.147186 11.117200 11.369585 10.738728 9.782193 28 C 10.379191 11.246540 11.328818 10.607355 9.734089 29 C 9.440365 10.242204 10.209814 9.419042 8.589307 30 C 8.119222 8.978772 9.014446 8.240794 7.342113 31 C 11.736130 12.555114 12.576187 11.836159 11.015769 32 H 4.732619 4.854594 5.055148 5.002889 4.806318 33 H 4.073081 5.179055 6.098613 6.030021 5.078434 34 H 1.078863 2.124854 3.390624 3.865051 3.389259 35 H 3.386267 2.133510 1.085057 2.169645 3.371290 36 H 3.935849 4.850099 4.841323 3.895605 2.684842 37 H 7.254865 8.452844 9.131219 8.770377 7.663646 38 H 8.972069 10.074890 10.555169 10.052271 8.994283 39 H 11.027007 12.021772 12.334278 11.744713 10.776205 40 H 9.852967 10.555905 10.383481 9.530846 8.793651 41 H 7.453327 8.243391 8.165540 7.320152 6.461925 42 H 4.061569 5.006902 5.090726 4.169888 2.923217 43 H 4.407672 5.631194 6.107167 5.456080 4.157780 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.786160 2.420090 0.000000 24 C 3.523771 2.220961 1.397385 0.000000 25 C 4.797847 3.598923 2.547126 1.468000 0.000000 26 C 6.011187 4.719445 3.011510 2.500373 1.397301 27 C 7.206330 5.973703 4.392612 3.766391 2.414154 28 C 7.398773 6.316215 5.201845 4.252561 2.784764 29 C 6.457930 5.536219 4.955756 3.746996 2.414256 30 C 5.095310 4.155280 3.783170 2.471678 1.397637 31 C 8.776919 7.728637 6.604690 5.680685 4.212906 32 H 6.499675 7.734950 9.821737 9.948099 11.281043 33 H 4.630909 5.296667 6.689717 7.277395 8.726720 34 H 3.857171 4.566130 6.201784 6.538558 7.901163 35 H 5.996930 7.048364 9.125408 8.862336 9.888562 36 H 1.080611 2.085284 4.449650 3.861914 4.915989 37 H 4.828648 3.478689 1.077090 2.227887 2.931733 38 H 6.190442 4.830841 2.704979 2.734938 2.158614 39 H 8.138059 6.859444 5.045167 4.639525 3.394159 40 H 6.937535 6.175984 5.897423 4.612065 3.394618 41 H 4.466281 3.766345 4.054436 2.659826 2.141515 42 H 2.695073 3.893436 6.097339 5.909654 7.102868 43 H 2.815847 3.552447 5.284326 5.471919 6.791973 26 27 28 29 30 26 C 0.000000 27 C 1.382395 0.000000 28 C 2.403369 1.397370 0.000000 29 C 2.785036 2.423316 1.397928 0.000000 30 C 2.411958 2.784542 2.403029 1.381743 0.000000 31 C 3.708073 2.444948 1.428143 2.447010 3.708746 32 H 12.434692 13.674091 13.866990 12.848645 11.525870 33 H 9.591424 10.941818 11.486571 10.782880 9.411228 34 H 8.905730 10.180861 10.553125 9.727980 8.387289 35 H 11.135604 12.154792 12.059411 10.923135 9.783569 36 H 6.237878 7.307122 7.295280 6.207577 4.911868 37 H 2.877312 4.207162 5.250591 5.289064 4.302056 38 H 1.080177 2.124660 3.376048 3.865122 3.397517 39 H 2.141441 1.079742 2.150757 3.400638 3.864265 40 H 3.864878 3.400531 2.151151 1.079862 2.141384 41 H 3.386357 3.864118 3.385936 2.140300 1.079652 42 H 8.296667 9.445972 9.560220 8.549779 7.265823 43 H 7.789881 9.043178 9.409362 8.607790 7.283087 31 32 33 34 35 31 C 0.000000 32 H 15.220944 0.000000 33 H 12.906238 4.151781 0.000000 34 H 11.936788 5.014891 3.616091 0.000000 35 H 13.262555 5.663112 7.065456 4.250826 0.000000 36 H 8.610953 6.654692 5.398549 4.494085 5.817112 37 H 6.580923 10.677803 7.314344 6.946368 10.046515 38 H 4.567584 12.453318 9.327635 8.822027 11.417146 39 H 2.664491 14.568887 11.665737 10.992803 13.121118 40 H 2.667321 13.172233 11.401494 10.240953 11.037542 41 H 4.584298 10.760607 8.967329 7.835920 8.920875 42 H 10.882433 4.577170 3.825657 4.528060 6.124830 43 H 10.784619 5.143353 2.777298 4.453047 7.184597 36 37 38 39 40 36 H 0.000000 37 H 5.523773 0.000000 38 H 6.588184 2.207954 0.000000 39 H 8.303998 4.649514 2.447734 0.000000 40 H 6.530960 6.309756 4.944932 4.290817 0.000000 41 H 4.106122 4.782308 4.286667 4.943855 2.473202 42 H 2.673839 7.068653 8.459418 10.372312 8.890910 43 H 3.364387 6.108243 7.735581 9.857326 9.142255 41 42 43 41 H 0.000000 42 H 6.534250 0.000000 43 H 6.774901 1.779305 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): 0.3331816 0.0585523 0.0557152 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 2821.7052059651 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 = 2821.6700422899 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-22692.chk" B after Tr= -0.056641 0.031214 -0.018407 Rot= 0.999998 -0.000617 0.000053 0.002022 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3192. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2131 444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3192. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2357 1504. EnCoef did 6 forward-backward iterations Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79861742 A.U. after 12 cycles NFock= 12 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 0.000184601 -0.000574795 -0.000766394 2 9 0.000484982 0.000544049 0.000444202 3 9 -0.000334441 -0.000046136 0.000524579 4 8 0.000483869 -0.000515670 0.000547344 5 1 -0.000650945 0.000057306 -0.000088564 6 7 0.000120249 0.000648693 0.000779381 7 7 0.000121554 -0.000628682 -0.000528065 8 7 -0.000670452 -0.000049204 0.001506328 9 7 0.000020596 -0.000060073 0.000123907 10 7 0.000046094 -0.000434560 -0.000072494 11 6 -0.000133314 0.000542063 -0.001039975 12 6 0.000153113 -0.000382382 -0.000473795 13 6 0.000224569 -0.000452515 -0.000258013 14 6 0.000510558 0.001231273 -0.001050412 15 6 0.000049544 -0.000997661 0.000140592 16 6 -0.000112708 0.000221385 0.000382675 17 6 -0.000506173 -0.000653669 -0.000275907 18 6 0.000126903 0.000724738 0.000100993 19 6 -0.000199299 -0.001339194 -0.000215504 20 6 0.000350716 0.000922064 -0.000229943 21 6 -0.000203697 0.000269092 0.000344275 22 6 -0.000134666 0.000569294 0.000173510 23 6 -0.000091250 0.000325914 0.000612561 24 6 0.000039933 -0.000205553 -0.000467954 25 6 0.000082623 -0.000268166 -0.000082697 26 6 -0.000110686 0.000336850 0.000193110 27 6 0.000138658 0.000003781 -0.000549099 28 6 -0.000097991 -0.000205262 0.000431448 29 6 0.000090581 -0.000372668 -0.000196808 30 6 -0.000087707 0.000238352 0.000263369 31 6 -0.000033001 0.000826262 -0.000056117 32 1 0.000060213 0.000072131 -0.000160642 33 1 -0.000018355 -0.000070279 -0.000002017 34 1 0.000075089 -0.000142740 -0.000287056 35 1 0.000001497 0.000047678 -0.000021487 36 1 -0.000015874 0.000169422 -0.000040823 37 1 -0.000051894 0.000016174 0.000102359 38 1 0.000047565 -0.000172229 -0.000068461 39 1 -0.000024425 -0.000038406 0.000127543 40 1 -0.000033956 0.000124667 0.000085726 41 1 0.000047933 -0.000034222 -0.000107670 42 1 -0.000091621 -0.000089026 0.000057872 43 1 0.000141014 -0.000158099 0.000098129 ------------------------------------------------------------------- Cartesian Forces: Max 0.001506328 RMS 0.000412389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000888683 RMS 0.000244962 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -1.70D-04 DEPred=-2.26D-04 R= 7.51D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 3.1199D-01 5.9353D-01 Trust test= 7.51D-01 RLast= 1.98D-01 DXMaxT set to 3.12D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00363 0.00942 0.01178 0.01204 0.01223 Eigenvalues --- 0.01430 0.01491 0.01613 0.01637 0.01716 Eigenvalues --- 0.01754 0.01840 0.01874 0.01950 0.02006 Eigenvalues --- 0.02092 0.02122 0.02125 0.02168 0.02184 Eigenvalues --- 0.02192 0.02222 0.02225 0.02226 0.02256 Eigenvalues --- 0.02258 0.02259 0.02267 0.02286 0.02289 Eigenvalues --- 0.02345 0.02359 0.02498 0.02506 0.02555 Eigenvalues --- 0.02589 0.03782 0.04820 0.05522 0.06804 Eigenvalues --- 0.06968 0.08077 0.09256 0.11937 0.12696 Eigenvalues --- 0.15980 0.15985 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16007 0.16013 0.16155 Eigenvalues --- 0.16278 0.17082 0.19506 0.22003 0.22074 Eigenvalues --- 0.22346 0.22983 0.23473 0.23552 0.23698 Eigenvalues --- 0.23811 0.24063 0.24793 0.24896 0.24954 Eigenvalues --- 0.24970 0.24998 0.24999 0.25017 0.26108 Eigenvalues --- 0.26371 0.27590 0.28044 0.28412 0.34744 Eigenvalues --- 0.34936 0.35403 0.35449 0.35599 0.35794 Eigenvalues --- 0.35875 0.35896 0.35949 0.35961 0.36029 Eigenvalues --- 0.36133 0.36307 0.36312 0.36434 0.39135 Eigenvalues --- 0.40132 0.41280 0.42152 0.42922 0.42979 Eigenvalues --- 0.44163 0.44788 0.45303 0.46090 0.46304 Eigenvalues --- 0.47073 0.47197 0.47291 0.47353 0.48816 Eigenvalues --- 0.48994 0.49999 0.52103 0.52360 0.52846 Eigenvalues --- 0.54125 0.54289 0.54563 0.56333 0.57492 Eigenvalues --- 0.60266 0.63808 1.28791 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-9.29221084D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.72360 0.27640 Iteration 1 RMS(Cart)= 0.01721692 RMS(Int)= 0.00008276 Iteration 2 RMS(Cart)= 0.00017307 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33828 0.00044 -0.00046 0.00213 0.00167 3.33996 R2 3.18195 0.00061 -0.00054 0.00252 0.00198 3.18393 R3 2.54453 -0.00084 0.00028 -0.00168 -0.00140 2.54313 R4 2.58849 0.00005 -0.00004 -0.00056 -0.00060 2.58789 R5 1.82177 0.00063 -0.00056 0.00176 0.00120 1.82297 R6 2.65912 0.00044 -0.00018 0.00134 0.00116 2.66028 R7 2.56531 -0.00014 0.00017 -0.00044 -0.00027 2.56504 R8 2.48904 0.00012 0.00018 -0.00022 -0.00005 2.48899 R9 2.55272 0.00075 -0.00000 0.00101 0.00101 2.55372 R10 2.48888 -0.00011 -0.00007 -0.00002 -0.00009 2.48879 R11 2.54040 0.00026 -0.00014 0.00058 0.00044 2.54083 R12 2.71935 -0.00017 0.00025 -0.00077 -0.00052 2.71883 R13 2.52814 -0.00025 -0.00014 -0.00032 -0.00047 2.52768 R14 2.52870 -0.00031 0.00006 -0.00013 -0.00007 2.52863 R15 2.19006 -0.00023 0.00007 -0.00023 -0.00015 2.18990 R16 2.03520 0.00018 -0.00013 0.00053 0.00040 2.03561 R17 2.03301 0.00006 -0.00025 0.00056 0.00032 2.03333 R18 2.91932 -0.00015 0.00020 -0.00092 -0.00072 2.91860 R19 2.04697 -0.00010 -0.00039 0.00073 0.00033 2.04730 R20 2.05598 0.00023 -0.00022 0.00075 0.00053 2.05651 R21 2.95275 -0.00069 0.00158 -0.00349 -0.00191 2.95084 R22 2.77548 0.00028 -0.00059 0.00158 0.00099 2.77647 R23 2.63473 0.00004 -0.00020 0.00031 0.00011 2.63484 R24 2.62687 0.00018 0.00083 -0.00082 0.00001 2.62688 R25 2.61305 0.00010 -0.00013 0.00041 0.00028 2.61332 R26 2.03876 0.00015 -0.00011 0.00049 0.00039 2.03914 R27 2.63328 0.00010 0.00021 0.00006 0.00027 2.63355 R28 2.60499 -0.00066 0.00008 -0.00155 -0.00147 2.60352 R29 2.05046 0.00003 -0.00008 0.00015 0.00007 2.05053 R30 2.57601 -0.00041 -0.00001 -0.00076 -0.00077 2.57524 R31 2.60985 -0.00026 -0.00027 0.00036 0.00010 2.60994 R32 2.04206 0.00016 -0.00017 0.00028 0.00011 2.04216 R33 2.64068 -0.00025 0.00015 -0.00102 -0.00087 2.63980 R34 2.03540 0.00005 -0.00013 0.00029 0.00016 2.03557 R35 2.77412 -0.00004 0.00007 -0.00016 -0.00009 2.77403 R36 2.64052 -0.00013 0.00013 -0.00037 -0.00024 2.64028 R37 2.64115 0.00012 0.00015 -0.00004 0.00011 2.64126 R38 2.61235 -0.00015 -0.00009 -0.00012 -0.00020 2.61215 R39 2.04124 0.00018 -0.00023 0.00071 0.00048 2.04172 R40 2.64065 0.00009 0.00013 -0.00006 0.00007 2.64072 R41 2.04042 0.00012 -0.00016 0.00049 0.00033 2.04075 R42 2.64170 -0.00007 0.00007 -0.00019 -0.00012 2.64158 R43 2.69880 0.00002 -0.00015 0.00023 0.00007 2.69887 R44 2.61112 -0.00011 -0.00015 0.00008 -0.00007 2.61104 R45 2.04064 0.00014 -0.00014 0.00049 0.00035 2.04099 R46 2.04025 0.00007 -0.00015 0.00036 0.00021 2.04046 A1 1.55414 -0.00035 -0.00028 -0.00031 -0.00059 1.55356 A2 1.90654 -0.00033 0.00110 -0.00335 -0.00225 1.90429 A3 1.78632 0.00085 -0.00014 0.00247 0.00233 1.78865 A4 1.78224 0.00087 -0.00019 0.00286 0.00267 1.78491 A5 1.91718 -0.00067 0.00024 -0.00198 -0.00173 1.91544 A6 2.10575 -0.00020 -0.00023 0.00004 -0.00019 2.10556 A7 2.25249 0.00088 0.00008 0.00189 0.00196 2.25446 A8 1.95809 -0.00006 -0.00054 0.00056 0.00002 1.95811 A9 2.01363 -0.00089 0.00017 -0.00307 -0.00290 2.01073 A10 2.14931 0.00043 -0.00005 0.00139 0.00134 2.15065 A11 2.12023 0.00046 -0.00013 0.00168 0.00155 2.12178 A12 1.92526 -0.00016 -0.00008 -0.00029 -0.00036 1.92489 A13 2.21902 0.00005 0.00014 -0.00005 0.00010 2.21912 A14 2.13890 0.00012 -0.00007 0.00034 0.00027 2.13917 A15 1.93370 -0.00010 -0.00022 0.00005 -0.00017 1.93354 A16 1.87822 -0.00008 -0.00051 -0.00027 -0.00078 1.87745 A17 1.91671 0.00018 0.00043 0.00113 0.00156 1.91827 A18 1.92854 -0.00012 0.00013 -0.00193 -0.00180 1.92674 A19 1.88586 0.00013 0.00061 0.00023 0.00083 1.88669 A20 1.92110 -0.00000 -0.00045 0.00081 0.00037 1.92147 A21 1.83246 -0.00008 -0.00048 0.00102 0.00054 1.83300 A22 1.94838 0.00005 0.00004 -0.00161 -0.00157 1.94680 A23 1.96239 -0.00003 -0.00157 0.00125 -0.00033 1.96206 A24 1.91679 0.00022 0.00081 -0.00115 -0.00034 1.91645 A25 1.96037 0.00020 0.00020 0.00136 0.00157 1.96193 A26 1.84548 -0.00034 0.00102 -0.00093 0.00010 1.84558 A27 2.09120 0.00046 -0.00169 0.00237 0.00067 2.09188 A28 2.12007 -0.00048 0.00213 -0.00351 -0.00138 2.11869 A29 2.06855 0.00003 -0.00038 0.00098 0.00060 2.06915 A30 2.07075 -0.00007 0.00030 -0.00007 0.00022 2.07097 A31 2.13668 0.00020 -0.00047 0.00064 0.00016 2.13684 A32 2.07408 -0.00013 0.00024 -0.00087 -0.00064 2.07345 A33 2.06392 0.00016 -0.00022 0.00088 0.00066 2.06457 A34 2.08982 -0.00017 0.00029 -0.00075 -0.00046 2.08935 A35 2.12778 0.00002 -0.00003 -0.00006 -0.00009 2.12770 A36 2.07025 -0.00027 0.00007 -0.00175 -0.00168 2.06856 A37 2.06439 0.00017 -0.00002 0.00105 0.00103 2.06542 A38 2.14694 0.00010 -0.00001 0.00064 0.00063 2.14757 A39 2.08827 0.00066 -0.00017 0.00362 0.00344 2.09171 A40 2.04786 -0.00000 0.00125 -0.00067 0.00057 2.04844 A41 2.09888 0.00038 -0.00143 0.00352 0.00209 2.10097 A42 2.13503 -0.00036 0.00020 -0.00266 -0.00247 2.13256 A43 2.22963 -0.00021 -0.00096 0.00087 -0.00010 2.22954 A44 2.04190 0.00005 0.00075 -0.00048 0.00027 2.04218 A45 2.01153 0.00016 0.00022 -0.00041 -0.00019 2.01134 A46 1.96697 0.00019 0.00062 -0.00056 0.00006 1.96703 A47 2.19277 -0.00020 -0.00070 0.00079 0.00009 2.19286 A48 2.12214 0.00001 0.00004 -0.00014 -0.00010 2.12204 A49 1.94955 -0.00002 0.00025 -0.00048 -0.00024 1.94932 A50 2.10068 0.00012 -0.00044 0.00112 0.00068 2.10136 A51 2.23292 -0.00009 0.00020 -0.00067 -0.00047 2.23245 A52 1.99598 0.00024 -0.00006 0.00080 0.00074 1.99672 A53 2.09745 -0.00026 0.00007 -0.00090 -0.00083 2.09662 A54 2.18969 0.00002 -0.00002 0.00013 0.00011 2.18980 A55 2.12082 0.00015 -0.00030 0.00080 0.00050 2.12131 A56 2.08011 -0.00006 0.00009 -0.00019 -0.00009 2.08002 A57 2.08225 -0.00009 0.00021 -0.00061 -0.00040 2.08185 A58 2.10430 0.00002 -0.00015 0.00034 0.00019 2.10449 A59 2.10631 -0.00006 0.00024 -0.00068 -0.00044 2.10587 A60 2.07255 0.00004 -0.00009 0.00034 0.00025 2.07280 A61 2.08867 0.00014 -0.00018 0.00065 0.00047 2.08914 A62 2.10070 -0.00001 -0.00018 0.00034 0.00016 2.10086 A63 2.09381 -0.00012 0.00036 -0.00099 -0.00063 2.09318 A64 2.09800 -0.00020 0.00042 -0.00125 -0.00083 2.09718 A65 2.09147 0.00025 -0.00009 0.00071 0.00062 2.09209 A66 2.09371 -0.00005 -0.00033 0.00053 0.00021 2.09391 A67 2.08830 0.00010 -0.00032 0.00086 0.00054 2.08883 A68 2.09347 -0.00012 0.00039 -0.00108 -0.00069 2.09277 A69 2.10142 0.00002 -0.00007 0.00023 0.00016 2.10158 A70 2.10485 0.00002 0.00002 0.00001 0.00003 2.10488 A71 2.07843 -0.00011 0.00031 -0.00099 -0.00068 2.07775 A72 2.09991 0.00009 -0.00033 0.00099 0.00065 2.10056 A73 3.15070 -0.00082 -0.00462 -0.01772 -0.02234 3.12837 A74 3.14191 -0.00004 -0.00033 -0.00057 -0.00090 3.14101 D1 -0.00403 0.00000 0.00236 -0.00479 -0.00243 -0.00647 D2 3.08309 0.00002 0.00160 -0.00307 -0.00147 3.08162 D3 -0.00101 0.00001 -0.00242 0.00524 0.00281 0.00181 D4 3.13326 -0.00002 -0.00092 0.00133 0.00040 3.13367 D5 -2.86874 0.00002 -0.00262 0.00741 0.00479 -2.86395 D6 -0.79284 0.00027 -0.00191 0.00579 0.00388 -0.78896 D7 1.27801 -0.00016 -0.00164 0.00434 0.00270 1.28071 D8 0.00242 0.00011 0.00136 -0.00042 0.00095 0.00337 D9 3.13891 -0.00004 -0.00016 -0.00074 -0.00091 3.13800 D10 -0.01169 -0.00007 -0.00076 0.00018 -0.00058 -0.01227 D11 3.13319 -0.00004 0.00062 -0.00148 -0.00086 3.13233 D12 -0.01448 0.00006 0.00079 -0.00032 0.00047 -0.01400 D13 -3.03407 -0.00010 0.00010 -0.00009 0.00002 -3.03406 D14 0.00747 -0.00011 -0.00135 0.00047 -0.00089 0.00659 D15 -3.12911 0.00004 0.00014 0.00079 0.00093 -3.12817 D16 0.01735 -0.00001 -0.00000 0.00005 0.00005 0.01740 D17 -3.12736 -0.00004 -0.00130 0.00162 0.00032 -3.12703 D18 3.02371 0.00005 0.00073 -0.00040 0.00032 3.02403 D19 -0.12100 0.00002 -0.00057 0.00116 0.00059 -0.12041 D20 1.75319 -0.00019 -0.00035 -0.00332 -0.00366 1.74952 D21 -0.35692 0.00007 -0.00006 -0.00082 -0.00087 -0.35779 D22 -2.44804 0.00003 0.00054 -0.00228 -0.00174 -2.44978 D23 -1.24046 -0.00023 -0.00118 -0.00270 -0.00389 -1.24434 D24 2.93263 0.00003 -0.00089 -0.00020 -0.00109 2.93153 D25 0.84150 -0.00002 -0.00029 -0.00167 -0.00196 0.83954 D26 0.00815 -0.00001 -0.00160 0.00293 0.00133 0.00948 D27 -3.08148 -0.00002 -0.00086 0.00126 0.00041 -3.08107 D28 -0.00909 0.00002 -0.00027 0.00113 0.00086 -0.00823 D29 -3.13915 0.00002 0.00091 -0.00158 -0.00067 -3.13983 D30 1.19266 0.00035 0.01893 -0.00004 0.01889 1.21154 D31 -0.90434 0.00022 0.01873 0.00188 0.02062 -0.88372 D32 -2.95278 0.00037 0.01680 0.00294 0.01975 -2.93303 D33 -3.01048 0.00011 0.01824 -0.00158 0.01665 -2.99383 D34 1.17571 -0.00003 0.01804 0.00034 0.01838 1.19409 D35 -0.87273 0.00013 0.01611 0.00140 0.01752 -0.85522 D36 -0.90777 0.00011 0.01815 -0.00160 0.01655 -0.89122 D37 -3.00477 -0.00002 0.01795 0.00032 0.01828 -2.98649 D38 1.22998 0.00013 0.01602 0.00138 0.01741 1.24738 D39 -0.05156 -0.00036 -0.00281 -0.00246 -0.00527 -0.05683 D40 -3.10379 -0.00045 -0.00359 -0.00037 -0.00396 -3.10775 D41 1.97349 -0.00029 -0.00287 -0.00288 -0.00575 1.96774 D42 -1.07873 -0.00038 -0.00365 -0.00079 -0.00444 -1.08318 D43 -2.19083 -0.00013 -0.00157 -0.00244 -0.00401 -2.19484 D44 1.04012 -0.00022 -0.00235 -0.00035 -0.00269 1.03743 D45 0.09142 0.00001 -0.00099 0.00139 0.00040 0.09182 D46 -3.03288 0.00005 -0.00140 0.00311 0.00171 -3.03117 D47 -1.97101 -0.00001 0.00057 -0.00171 -0.00114 -1.97216 D48 1.18787 0.00004 0.00016 0.00001 0.00017 1.18804 D49 2.22173 -0.00018 -0.00119 -0.00048 -0.00167 2.22005 D50 -0.90258 -0.00013 -0.00160 0.00124 -0.00036 -0.90294 D51 -3.08314 0.00002 -0.00088 0.00209 0.00121 -3.08192 D52 -0.00450 -0.00015 0.00047 -0.00376 -0.00330 -0.00780 D53 -0.02828 0.00008 0.00000 -0.00017 -0.00017 -0.02845 D54 3.05035 -0.00009 0.00135 -0.00603 -0.00468 3.04567 D55 0.05440 -0.00041 0.00041 -0.00561 -0.00520 0.04920 D56 3.13891 0.00003 0.00066 -0.00178 -0.00113 3.13778 D57 -2.99896 -0.00052 -0.00029 -0.00362 -0.00390 -3.00286 D58 0.08556 -0.00008 -0.00004 0.00021 0.00016 0.08572 D59 3.13946 -0.00010 -0.00085 -0.00085 -0.00170 3.13776 D60 -0.06439 -0.00002 -0.00011 0.00047 0.00036 -0.06404 D61 0.05853 0.00005 -0.00212 0.00474 0.00262 0.06115 D62 3.13786 0.00014 -0.00138 0.00606 0.00467 -3.14065 D63 -3.10282 0.00002 0.00102 0.00030 0.00132 -3.10150 D64 0.09782 0.00006 0.00035 0.00141 0.00176 0.09958 D65 0.10193 -0.00008 0.00029 -0.00110 -0.00081 0.10113 D66 -2.98061 -0.00004 -0.00038 0.00001 -0.00036 -2.98098 D67 -0.04474 0.00009 -0.00033 0.00120 0.00087 -0.04387 D68 3.03484 0.00005 0.00037 0.00004 0.00041 3.03526 D69 3.03456 0.00043 0.00055 0.00303 0.00358 3.03814 D70 -0.04833 -0.00001 0.00021 -0.00076 -0.00055 -0.04888 D71 0.09542 -0.00002 0.00056 -0.00170 -0.00113 0.09429 D72 -3.10517 0.00001 -0.00024 0.00015 -0.00009 -3.10525 D73 -3.06320 -0.00007 0.00097 -0.00340 -0.00243 -3.06563 D74 0.01940 -0.00004 0.00017 -0.00155 -0.00138 0.01802 D75 0.00596 -0.00002 0.00211 -0.00487 -0.00276 0.00320 D76 3.13531 -0.00002 0.00086 -0.00200 -0.00114 3.13417 D77 -3.12763 0.00001 0.00047 -0.00060 -0.00013 -3.12776 D78 0.00172 0.00001 -0.00078 0.00227 0.00149 0.00321 D79 -3.06045 -0.00002 -0.00049 0.00073 0.00025 -3.06020 D80 0.08120 -0.00001 -0.00023 0.00035 0.00012 0.08133 D81 0.09404 -0.00003 0.00084 -0.00231 -0.00147 0.09257 D82 -3.04749 -0.00002 0.00110 -0.00269 -0.00159 -3.04908 D83 -3.13862 0.00001 0.00014 -0.00010 0.00004 -3.13858 D84 0.00960 0.00001 0.00002 0.00023 0.00024 0.00984 D85 0.00292 0.00000 -0.00012 0.00028 0.00016 0.00308 D86 -3.13205 0.00000 -0.00024 0.00061 0.00036 -3.13168 D87 3.13891 -0.00001 -0.00013 0.00007 -0.00005 3.13886 D88 -0.00110 -0.00001 -0.00006 -0.00016 -0.00022 -0.00132 D89 -0.00262 -0.00000 0.00013 -0.00030 -0.00017 -0.00280 D90 3.14055 -0.00001 0.00019 -0.00053 -0.00034 3.14021 D91 -0.00115 0.00000 0.00002 -0.00006 -0.00003 -0.00119 D92 -3.14053 -0.00000 -0.00005 0.00011 0.00006 -3.14047 D93 3.13394 -0.00000 0.00015 -0.00038 -0.00023 3.13370 D94 -0.00544 -0.00000 0.00007 -0.00022 -0.00014 -0.00558 D95 -0.00093 -0.00000 0.00006 -0.00015 -0.00009 -0.00102 D96 -3.14156 -0.00000 -0.00004 -0.00000 -0.00004 3.14159 D97 3.13846 -0.00000 0.00014 -0.00032 -0.00018 3.13828 D98 -0.00217 -0.00000 0.00004 -0.00016 -0.00013 -0.00230 D99 0.00121 0.00000 -0.00006 0.00014 0.00008 0.00130 D100 -3.14128 0.00000 -0.00010 0.00020 0.00010 -3.14118 D101 -3.14134 0.00000 0.00004 -0.00002 0.00003 -3.14132 D102 -0.00065 0.00000 0.00000 0.00005 0.00005 -0.00060 D103 0.00058 0.00000 -0.00004 0.00009 0.00005 0.00063 D104 3.14057 0.00000 -0.00011 0.00033 0.00022 3.14079 D105 -3.14011 0.00000 0.00000 0.00003 0.00003 -3.14008 D106 -0.00011 0.00000 -0.00007 0.00026 0.00020 0.00008 Item Value Threshold Converged? Maximum Force 0.000889 0.000002 NO RMS Force 0.000245 0.000001 NO Maximum Displacement 0.109084 0.000006 NO RMS Displacement 0.017214 0.000004 NO Predicted change in Energy=-4.664391D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229066 5.330784 7.764844 2 9 0 -0.226063 7.366641 1.471909 3 9 0 3.055802 10.093432 4.830614 4 8 0 2.784895 5.888681 5.085140 5 1 0 1.839058 5.703940 5.041964 6 7 0 4.849498 6.247459 1.495530 7 7 0 4.810271 8.243835 2.550313 8 7 0 4.713456 7.231797 3.440602 9 7 0 1.917155 7.704997 8.766636 10 7 0 -0.161569 9.183885 15.911084 11 6 0 4.893919 7.600996 1.403891 12 6 0 4.725790 6.053847 2.792451 13 6 0 4.467748 7.500652 4.832481 14 6 0 2.978901 7.279860 5.178785 15 6 0 2.079249 8.053871 4.163958 16 6 0 1.275729 7.347710 3.269666 17 6 0 0.543514 8.055869 2.334349 18 6 0 0.529332 9.449219 2.311296 19 6 0 1.362316 10.129880 3.172088 20 6 0 2.136681 9.438486 4.054947 21 6 0 2.628175 7.806501 6.504802 22 6 0 2.251170 7.092562 7.625364 23 6 0 1.775096 5.493430 9.379223 24 6 0 1.656013 6.835159 9.749329 25 6 0 1.268724 7.320664 11.079433 26 6 0 1.082919 6.444521 12.151787 27 6 0 0.714689 6.923108 13.395202 28 6 0 0.528074 8.295425 13.581393 29 6 0 0.714073 9.180471 12.515502 30 6 0 1.081829 8.691710 11.276561 31 6 0 0.147611 8.793839 14.864567 32 1 0 4.996613 8.126197 0.469029 33 1 0 4.645941 5.110535 3.303862 34 1 0 1.251274 6.269302 3.240922 35 1 0 -0.178088 9.946361 1.655679 36 1 0 2.648297 8.879987 6.627534 37 1 0 1.605206 4.621303 9.988187 38 1 0 1.230319 5.381532 12.026626 39 1 0 0.572988 6.242989 14.221991 40 1 0 0.569114 10.240385 12.664064 41 1 0 1.227690 9.365509 10.445534 42 1 0 4.750920 8.529080 5.021867 43 1 0 5.061608 6.829596 5.449996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.055027 0.000000 3 F 5.654734 5.430187 0.000000 4 O 2.793029 4.930078 4.221149 0.000000 5 H 2.775865 4.446863 4.559910 0.964676 0.000000 6 N 6.856476 5.197542 5.397373 4.156514 4.683520 7 N 6.506906 5.224661 3.420371 4.009270 4.635461 8 N 5.337145 5.319096 3.587326 2.868417 3.627792 9 N 2.595721 7.610579 4.742722 4.195878 4.228890 10 N 9.323236 14.553223 11.573917 11.693634 11.586642 11 C 7.260649 5.125794 4.618803 4.575106 5.115327 12 C 5.610806 5.290379 4.822988 3.008451 3.676407 13 C 4.280044 5.774362 2.952305 2.343988 3.190935 14 C 3.323982 4.901046 2.836075 1.407759 1.949740 15 C 4.517082 3.610246 2.357519 2.456534 2.520072 16 C 5.018314 2.342577 3.625494 2.775300 2.482008 17 C 6.305351 1.345766 4.085902 4.157804 3.813291 18 C 7.042144 2.369035 3.625607 5.045711 4.816539 19 C 6.698954 3.612346 2.370640 4.865312 4.828319 20 C 5.535800 4.067823 1.369451 3.752678 3.874225 21 C 2.806451 5.802599 2.866326 2.391241 2.680179 22 C 1.767429 6.639036 4.178909 2.861281 2.961767 23 C 1.684862 8.368941 6.594700 4.428890 4.342835 24 C 2.555331 8.505314 6.063787 4.891304 4.844837 25 C 3.983513 9.723220 7.066090 6.346723 6.276153 26 C 4.668975 10.799237 8.414653 7.289937 7.188169 27 C 6.043986 11.968569 9.427828 8.626293 8.516288 28 C 6.746460 12.168441 9.284308 9.114383 9.019774 29 C 6.299528 11.230974 8.085463 8.386565 8.318992 30 C 4.994410 9.979858 6.885610 7.006504 6.954880 31 C 8.168921 13.473671 10.527428 10.537191 10.435133 32 H 8.288702 5.372062 5.163350 5.586292 6.062114 33 H 5.078401 5.672961 5.448740 2.691088 3.354358 34 H 4.722580 2.552662 4.517457 2.428581 1.977088 35 H 8.026197 2.586702 4.534302 6.083193 5.790850 36 H 3.750476 6.093655 2.206226 3.368316 3.640903 37 H 2.415744 9.133314 7.658263 5.199787 5.068719 38 H 4.377540 10.838070 8.793008 7.131489 7.018548 39 H 6.728258 12.824416 10.449318 9.407450 9.282585 40 H 7.131758 11.582531 8.219985 9.015936 8.960385 41 H 4.946500 9.307782 5.949722 6.576248 6.555869 42 H 4.910476 6.222847 2.314562 3.292562 4.057186 43 H 3.953258 6.638754 3.880659 2.490354 3.437792 6 7 8 9 10 6 N 0.000000 7 N 2.258234 0.000000 8 N 2.184200 1.351373 0.000000 9 N 7.974462 6.877728 6.034059 0.000000 10 N 15.541608 14.286815 13.531054 7.586259 0.000000 11 C 1.357362 1.317013 2.077755 7.942415 15.444161 12 C 1.317116 2.204953 1.344551 6.804823 14.345101 13 C 3.584894 2.424445 1.438744 4.693065 12.124326 14 C 4.258092 3.345449 2.456068 3.765730 11.343284 15 C 4.249460 3.177801 2.852735 4.618727 12.012209 16 C 4.138832 3.716651 3.443925 5.545788 12.854680 17 C 4.745046 4.276352 4.392187 6.586677 13.641748 18 C 5.438803 4.453820 4.868181 6.829332 13.619911 19 C 5.481284 3.978965 4.438595 6.122653 12.864647 20 C 4.908425 3.292293 3.447704 5.025255 12.079518 21 C 5.697165 4.537707 3.750734 2.373130 9.907472 22 C 6.711213 5.799187 4.857415 1.337589 8.879645 23 C 8.495477 7.963104 6.850044 2.299234 7.748247 24 C 8.869551 7.984958 7.021775 1.338096 6.840127 25 C 10.287123 9.281200 8.380084 2.432530 5.372353 26 C 11.304059 10.455572 9.470235 3.707289 4.815099 27 C 12.615679 11.667465 10.732171 4.845709 3.494081 28 C 12.997575 11.833199 11.021996 5.045794 2.586972 29 C 12.130296 10.814857 10.106741 4.204572 3.506670 30 C 10.762818 9.499961 8.759127 2.823312 4.823596 31 C 14.398713 13.178913 12.401367 6.442175 1.158846 32 H 2.145927 2.092918 3.116148 8.860630 16.315104 33 H 2.145716 3.226827 2.126736 6.634712 14.094196 34 H 3.999261 4.128217 3.599024 5.747881 13.077611 35 H 6.243729 5.346278 5.872139 7.744641 14.275791 36 H 6.173569 4.658600 4.139801 2.547729 9.704225 37 H 9.235532 8.872269 7.703686 3.331467 7.682405 38 H 11.169256 10.526602 9.448574 4.061745 5.611082 39 H 13.425772 12.577202 11.591357 5.805613 3.470083 40 H 12.609571 11.147268 10.549854 4.841007 3.491880 41 H 10.146048 8.742285 8.110016 2.459951 5.642275 42 H 4.201257 2.488668 2.045665 4.767876 11.963961 43 H 4.002709 3.235955 2.078615 4.653387 11.927221 11 12 13 14 15 11 C 0.000000 12 C 2.085674 0.000000 13 C 3.456431 2.514269 0.000000 14 C 4.245025 3.201455 1.544454 0.000000 15 C 3.968051 3.589611 2.541240 1.561519 0.000000 16 C 4.078794 3.715473 3.557353 2.559322 1.394297 17 C 4.471989 4.659333 4.684926 3.824148 2.388713 18 C 4.825860 5.419439 5.066005 4.350747 2.789551 19 C 4.689775 5.298219 4.394707 3.842238 2.409898 20 C 4.243445 4.444453 3.129478 2.575269 1.390086 21 C 5.585259 4.610134 2.504841 1.469245 2.417036 22 C 6.778595 5.528085 3.588865 2.559380 3.596527 23 C 8.819002 7.239214 5.652626 4.720610 5.817848 24 C 8.984257 7.644091 5.702993 4.778877 5.732431 25 C 10.336185 9.068086 7.020723 6.143616 7.001309 26 C 11.462042 10.050885 8.132940 7.274290 8.209025 27 C 12.716801 11.369383 9.366921 8.530149 9.399815 28 C 12.955091 11.791809 9.627885 8.811456 9.547386 29 C 11.976383 10.973029 8.714395 7.910069 8.537050 30 C 10.639139 9.602962 7.376261 6.540266 7.210465 31 C 14.322713 13.198608 10.999030 10.204054 10.898707 32 H 1.077196 3.125104 4.439676 5.193193 4.708370 33 H 3.142257 1.075990 2.842725 3.316674 3.998862 34 H 4.291497 3.509959 3.794072 2.785899 2.173068 35 H 5.593692 6.363328 6.136559 5.430385 3.868921 36 H 5.827957 5.197202 2.904339 2.183708 2.659980 37 H 9.663557 7.973007 6.562477 5.664390 6.777086 38 H 11.453842 9.896480 8.168681 7.318068 8.347672 39 H 13.594789 12.162069 10.242742 9.415046 10.330157 40 H 12.347542 11.500165 9.167288 8.402451 8.905793 41 H 9.914940 9.042869 6.744037 5.929192 6.473310 42 H 3.737852 3.331322 1.083383 2.173759 2.845990 43 H 4.122395 2.788746 1.088261 2.148013 3.470909 16 17 18 19 20 16 C 0.000000 17 C 1.382912 0.000000 18 C 2.427328 1.393613 0.000000 19 C 2.785226 2.381966 1.377724 0.000000 20 C 2.393584 2.722181 2.371498 1.362758 0.000000 21 C 3.536340 4.669119 4.968819 4.255288 2.984415 22 C 4.470871 5.642595 6.062827 5.463244 4.273680 23 C 6.404249 7.596916 8.194864 7.758581 6.636424 24 C 6.511018 7.596691 7.964111 7.362170 6.279677 25 C 7.809817 8.805847 9.053047 8.392053 7.387957 26 C 8.930005 9.963407 10.303879 9.710558 8.696727 27 C 10.149953 11.120023 11.369634 10.733819 9.776991 28 C 10.382142 11.249606 11.329004 10.602586 9.728689 29 C 9.442455 10.244496 10.209416 9.413873 8.583204 30 C 8.121225 8.980936 9.014158 8.235866 7.336354 31 C 11.739066 12.558173 12.576162 11.831086 11.009989 32 H 4.721715 4.828505 5.010083 4.952715 4.770757 33 H 4.045300 5.142456 6.062659 5.999448 5.058821 34 H 1.079069 2.124763 3.390764 3.862788 3.389736 35 H 3.386964 2.134306 1.085093 2.169336 3.372326 36 H 3.937905 4.851878 4.841895 3.893083 2.681768 37 H 7.258125 8.456043 9.132412 8.767133 7.661009 38 H 8.975092 10.077897 10.555809 10.048238 8.990441 39 H 11.030307 12.025116 12.334767 11.740158 10.771495 40 H 9.855028 10.558209 10.383031 9.525702 8.787332 41 H 7.454321 8.244669 8.164590 7.314739 6.455322 42 H 4.067284 5.014872 5.100555 4.179340 2.931927 43 H 4.399450 5.623537 6.103719 5.455777 4.160248 21 22 23 24 25 21 C 0.000000 22 C 1.381123 0.000000 23 C 3.786864 2.420721 0.000000 24 C 3.523572 2.220742 1.396924 0.000000 25 C 4.797019 3.598308 2.546745 1.467952 0.000000 26 C 6.010927 4.719457 3.011776 2.500567 1.397174 27 C 7.205514 5.973317 4.392782 3.766459 2.414083 28 C 7.397812 6.315871 5.202353 4.253157 2.785414 29 C 6.456013 5.534933 4.955431 3.746926 2.414294 30 C 5.093571 4.154018 3.782790 2.471620 1.397696 31 C 8.775745 7.728219 6.605332 5.681317 4.213595 32 H 6.491707 7.734274 9.833677 9.947380 11.275048 33 H 4.646033 5.323414 6.730406 7.311500 8.760694 34 H 3.861573 4.571748 6.209276 6.545485 7.908724 35 H 5.997342 7.048589 9.126700 8.862882 9.889119 36 H 1.080667 2.085248 4.450061 3.861548 4.914683 37 H 4.829692 3.479558 1.077175 2.227283 2.930971 38 H 6.190720 4.831239 2.705189 2.735019 2.158445 39 H 8.137774 6.859559 5.045721 4.639861 3.394275 40 H 6.935419 6.174674 5.897301 4.612222 3.394890 41 H 4.463321 3.763928 4.053353 2.659104 2.141238 42 H 2.688357 3.884654 6.087467 5.898875 7.090844 43 H 2.826403 3.563697 5.293895 5.484740 6.805709 26 27 28 29 30 26 C 0.000000 27 C 1.382288 0.000000 28 C 2.403638 1.397408 0.000000 29 C 2.784557 2.422718 1.397864 0.000000 30 C 2.411613 2.784131 2.403319 1.381705 0.000000 31 C 3.708540 2.445454 1.428182 2.447135 3.709041 32 H 12.435107 13.669977 13.853902 12.828452 11.508609 33 H 9.631221 10.980678 11.520764 10.811026 9.438836 34 H 8.914177 10.189445 10.561891 9.735571 8.394538 35 H 11.136485 12.155390 12.060138 10.923292 9.783808 36 H 6.236928 7.305446 7.293368 6.204811 4.909451 37 H 2.877163 4.207027 5.250764 5.288426 4.301400 38 H 1.080433 2.124930 3.376569 3.864899 3.397340 39 H 2.141586 1.079917 2.150553 3.400119 3.864028 40 H 3.864584 3.400012 2.150824 1.080047 2.141597 41 H 3.385917 3.863812 3.386467 2.140750 1.079763 42 H 8.284647 9.433083 9.547383 8.536687 7.253266 43 H 7.803348 9.057083 9.424500 8.622590 7.297600 31 32 33 34 35 31 C 0.000000 32 H 15.204936 0.000000 33 H 12.940309 4.153730 0.000000 34 H 11.945731 5.015877 3.587543 0.000000 35 H 13.263073 5.612368 7.026591 4.251686 0.000000 36 H 8.608691 6.634002 5.407971 4.498499 5.817642 37 H 6.581316 10.695808 7.359729 6.954621 10.048237 38 H 4.568369 12.461791 9.371581 8.830469 11.418311 39 H 2.664711 14.569108 11.707985 11.002029 13.122167 40 H 2.666904 13.145015 11.425815 10.248436 11.037631 41 H 4.584892 10.736449 8.988477 7.841778 8.920490 42 H 10.869190 4.577228 3.827402 4.530550 6.134740 43 H 10.799989 5.147372 2.780978 4.439885 7.180911 36 37 38 39 40 36 H 0.000000 37 H 5.524347 0.000000 38 H 6.587871 2.207651 0.000000 39 H 8.302796 4.649777 2.448227 0.000000 40 H 6.527892 6.309349 4.944893 4.290259 0.000000 41 H 4.102557 4.781127 4.286249 4.943723 2.474067 42 H 2.668769 7.059078 8.447979 10.359711 8.878020 43 H 3.378575 6.117062 7.747756 9.871155 9.157442 41 42 43 41 H 0.000000 42 H 6.521421 0.000000 43 H 6.788606 1.779907 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): 0.3351649 0.0584839 0.0557278 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 2822.6448734522 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 = 2822.6096647593 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-22692.chk" B after Tr= 0.010983 -0.006591 0.004034 Rot= 1.000000 0.000099 0.000023 -0.000377 Ang= 0.04 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 512. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3366 2669. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 512. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2419 1984. Error on total polarization charges = 0.00815 SCF Done: E(RPW6B95D3) = -1756.79865648 A.U. after 11 cycles NFock= 11 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 0.000279740 -0.000218589 -0.000268763 2 9 0.000161831 0.000178160 0.000211994 3 9 -0.000113290 0.000020988 0.000111913 4 8 0.000033240 -0.000416431 0.000394659 5 1 -0.000050630 0.000028554 -0.000030420 6 7 0.000010572 -0.000159329 0.000274751 7 7 0.000063025 0.000222964 0.000025094 8 7 -0.000151119 -0.000015155 0.000083729 9 7 0.000038542 -0.000012771 0.000026885 10 7 0.000018329 0.000454545 -0.000192550 11 6 -0.000088980 -0.000079251 0.000256189 12 6 0.000067621 -0.000084348 -0.000444444 13 6 0.000136156 0.000038930 -0.000119355 14 6 0.000258898 0.000619969 -0.000553474 15 6 -0.000110401 -0.000479783 0.000123583 16 6 -0.000016749 0.000143977 0.000120559 17 6 -0.000164770 -0.000321620 -0.000188267 18 6 0.000092436 0.000327101 0.000052613 19 6 0.000005946 -0.000405543 -0.000022802 20 6 -0.000129846 0.000435850 -0.000077410 21 6 -0.000138322 0.000005479 0.000239566 22 6 -0.000187301 0.000240100 -0.000020428 23 6 -0.000222350 0.000106791 0.000105721 24 6 0.000192270 -0.000072165 -0.000180802 25 6 0.000038242 -0.000082788 -0.000004972 26 6 -0.000060745 0.000100165 0.000117668 27 6 0.000030521 -0.000125864 -0.000040740 28 6 -0.000023927 0.000675639 -0.000103922 29 6 0.000068573 -0.000187374 -0.000192948 30 6 -0.000046399 0.000220398 0.000098027 31 6 -0.000010718 -0.001018429 0.000349411 32 1 -0.000009550 -0.000001638 0.000042600 33 1 -0.000021941 -0.000012070 -0.000026570 34 1 0.000014806 -0.000006669 -0.000151659 35 1 0.000008450 0.000003235 0.000013882 36 1 0.000013107 0.000024178 -0.000021494 37 1 -0.000027047 0.000033067 0.000004084 38 1 -0.000008634 -0.000011215 0.000012130 39 1 -0.000000906 -0.000004345 0.000017220 40 1 0.000000209 0.000023432 0.000003410 41 1 0.000010620 -0.000034054 -0.000008606 42 1 0.000042613 -0.000128483 0.000013117 43 1 -0.000002121 -0.000025609 -0.000049176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018429 RMS 0.000203064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001081862 RMS 0.000130624 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 2 4 5 6 DE= -3.91D-05 DEPred=-4.66D-05 R= 8.37D-01 TightC=F SS= 1.41D+00 RLast= 6.33D-02 DXNew= 5.2470D-01 1.8985D-01 Trust test= 8.37D-01 RLast= 6.33D-02 DXMaxT set to 3.12D-01 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00356 0.00952 0.01159 0.01204 0.01215 Eigenvalues --- 0.01364 0.01501 0.01620 0.01685 0.01716 Eigenvalues --- 0.01776 0.01842 0.01873 0.01988 0.02086 Eigenvalues --- 0.02122 0.02123 0.02140 0.02167 0.02184 Eigenvalues --- 0.02192 0.02225 0.02226 0.02251 0.02256 Eigenvalues --- 0.02259 0.02261 0.02270 0.02287 0.02343 Eigenvalues --- 0.02359 0.02493 0.02505 0.02550 0.02582 Eigenvalues --- 0.03116 0.03917 0.05486 0.05604 0.06970 Eigenvalues --- 0.07040 0.07833 0.09273 0.12108 0.12688 Eigenvalues --- 0.15708 0.15980 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16017 0.16043 Eigenvalues --- 0.16191 0.17039 0.19668 0.21434 0.22034 Eigenvalues --- 0.22116 0.22977 0.23455 0.23528 0.23668 Eigenvalues --- 0.23748 0.23956 0.24460 0.24874 0.24935 Eigenvalues --- 0.24957 0.24990 0.24999 0.25378 0.25660 Eigenvalues --- 0.26675 0.27846 0.28207 0.29955 0.34391 Eigenvalues --- 0.34821 0.34994 0.35447 0.35647 0.35783 Eigenvalues --- 0.35855 0.35883 0.35932 0.35962 0.36001 Eigenvalues --- 0.36038 0.36307 0.36343 0.36400 0.38263 Eigenvalues --- 0.40154 0.41283 0.42154 0.42830 0.42920 Eigenvalues --- 0.44185 0.44532 0.44944 0.46087 0.46212 Eigenvalues --- 0.46824 0.47103 0.47288 0.47349 0.48804 Eigenvalues --- 0.49006 0.50199 0.52065 0.52282 0.53071 Eigenvalues --- 0.53815 0.54285 0.54634 0.56382 0.57106 Eigenvalues --- 0.60293 0.64472 1.28739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-4.91215711D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00056 -0.07941 0.07886 Iteration 1 RMS(Cart)= 0.00855944 RMS(Int)= 0.00006091 Iteration 2 RMS(Cart)= 0.00006742 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33996 0.00012 -0.00013 0.00162 0.00149 3.34145 R2 3.18393 0.00014 -0.00015 0.00148 0.00132 3.18525 R3 2.54313 -0.00032 0.00008 -0.00125 -0.00117 2.54196 R4 2.58789 -0.00000 -0.00001 0.00049 0.00048 2.58837 R5 1.82297 0.00004 -0.00016 0.00127 0.00111 1.82409 R6 2.66028 0.00036 -0.00005 0.00129 0.00123 2.66151 R7 2.56504 0.00006 0.00005 -0.00030 -0.00025 2.56480 R8 2.48899 -0.00041 0.00005 -0.00040 -0.00035 2.48864 R9 2.55372 -0.00008 -0.00000 0.00065 0.00065 2.55437 R10 2.48879 -0.00008 -0.00002 -0.00005 -0.00007 2.48872 R11 2.54083 0.00020 -0.00004 0.00051 0.00047 2.54131 R12 2.71883 -0.00021 0.00007 -0.00081 -0.00074 2.71809 R13 2.52768 -0.00012 -0.00004 -0.00009 -0.00014 2.52754 R14 2.52863 -0.00011 0.00002 -0.00063 -0.00061 2.52802 R15 2.18990 -0.00003 0.00002 -0.00017 -0.00015 2.18975 R16 2.03561 -0.00004 -0.00004 0.00032 0.00029 2.03589 R17 2.03333 -0.00000 -0.00007 0.00039 0.00032 2.03364 R18 2.91860 0.00001 0.00006 -0.00064 -0.00058 2.91802 R19 2.04730 -0.00011 -0.00011 0.00036 0.00025 2.04754 R20 2.05651 -0.00001 -0.00006 0.00047 0.00041 2.05692 R21 2.95084 -0.00004 0.00045 -0.00284 -0.00239 2.94845 R22 2.77647 -0.00000 -0.00017 0.00155 0.00138 2.77785 R23 2.63484 0.00000 -0.00006 0.00025 0.00019 2.63503 R24 2.62688 0.00025 0.00024 -0.00007 0.00017 2.62705 R25 2.61332 0.00001 -0.00004 0.00029 0.00025 2.61358 R26 2.03914 0.00001 -0.00003 0.00041 0.00038 2.03952 R27 2.63355 0.00011 0.00006 -0.00007 -0.00002 2.63353 R28 2.60352 -0.00026 0.00002 -0.00085 -0.00083 2.60269 R29 2.05053 -0.00001 -0.00002 0.00013 0.00011 2.05064 R30 2.57524 -0.00023 -0.00000 -0.00051 -0.00051 2.57473 R31 2.60994 -0.00030 -0.00008 -0.00043 -0.00051 2.60943 R32 2.04216 0.00002 -0.00005 0.00006 0.00001 2.04217 R33 2.63980 -0.00007 0.00004 -0.00034 -0.00029 2.63951 R34 2.03557 -0.00002 -0.00004 0.00017 0.00013 2.03570 R35 2.77403 0.00005 0.00002 -0.00005 -0.00003 2.77400 R36 2.64028 0.00003 0.00004 -0.00024 -0.00020 2.64008 R37 2.64126 0.00009 0.00004 0.00013 0.00017 2.64143 R38 2.61215 -0.00013 -0.00002 -0.00025 -0.00028 2.61187 R39 2.04172 0.00001 -0.00006 0.00049 0.00043 2.04215 R40 2.64072 0.00003 0.00004 -0.00001 0.00003 2.64075 R41 2.04075 0.00002 -0.00005 0.00036 0.00031 2.04106 R42 2.64158 0.00006 0.00002 -0.00004 -0.00002 2.64156 R43 2.69887 -0.00006 -0.00004 0.00009 0.00004 2.69891 R44 2.61104 -0.00010 -0.00004 -0.00009 -0.00014 2.61091 R45 2.04099 0.00002 -0.00004 0.00037 0.00033 2.04132 R46 2.04046 -0.00001 -0.00004 0.00022 0.00017 2.04063 A1 1.55356 -0.00018 -0.00008 -0.00060 -0.00067 1.55288 A2 1.90429 -0.00006 0.00031 -0.00244 -0.00213 1.90216 A3 1.78865 -0.00006 -0.00004 0.00173 0.00169 1.79034 A4 1.78491 -0.00023 -0.00005 0.00171 0.00166 1.78657 A5 1.91544 0.00010 0.00007 -0.00115 -0.00108 1.91436 A6 2.10556 -0.00017 -0.00007 -0.00022 -0.00029 2.10527 A7 2.25446 0.00007 0.00002 0.00148 0.00150 2.25596 A8 1.95811 -0.00011 -0.00015 0.00000 -0.00015 1.95796 A9 2.01073 0.00020 0.00005 -0.00195 -0.00190 2.00883 A10 2.15065 -0.00008 -0.00001 0.00097 0.00095 2.15160 A11 2.12178 -0.00012 -0.00004 0.00098 0.00094 2.12272 A12 1.92489 -0.00001 -0.00002 -0.00034 -0.00036 1.92453 A13 2.21912 -0.00002 0.00004 -0.00005 -0.00001 2.21911 A14 2.13917 0.00003 -0.00002 0.00039 0.00037 2.13954 A15 1.93354 -0.00018 -0.00006 -0.00074 -0.00080 1.93273 A16 1.87745 0.00006 -0.00015 0.00030 0.00015 1.87760 A17 1.91827 0.00001 0.00012 0.00043 0.00055 1.91883 A18 1.92674 0.00011 0.00004 -0.00084 -0.00081 1.92593 A19 1.88669 0.00004 0.00017 0.00020 0.00038 1.88706 A20 1.92147 -0.00004 -0.00013 0.00066 0.00053 1.92200 A21 1.83300 -0.00018 -0.00014 0.00015 0.00002 1.83302 A22 1.94680 0.00015 0.00001 -0.00104 -0.00103 1.94578 A23 1.96206 -0.00013 -0.00045 -0.00132 -0.00177 1.96029 A24 1.91645 0.00021 0.00023 0.00061 0.00084 1.91729 A25 1.96193 0.00019 0.00006 0.00153 0.00159 1.96352 A26 1.84558 -0.00023 0.00029 0.00009 0.00038 1.84596 A27 2.09188 0.00025 -0.00048 0.00139 0.00091 2.09279 A28 2.11869 -0.00014 0.00061 -0.00150 -0.00089 2.11780 A29 2.06915 -0.00011 -0.00011 -0.00001 -0.00012 2.06903 A30 2.07097 0.00002 0.00009 -0.00015 -0.00007 2.07091 A31 2.13684 0.00010 -0.00013 0.00078 0.00064 2.13748 A32 2.07345 -0.00012 0.00007 -0.00091 -0.00085 2.07260 A33 2.06457 0.00001 -0.00006 0.00050 0.00044 2.06501 A34 2.08935 -0.00002 0.00008 -0.00070 -0.00061 2.08874 A35 2.12770 0.00001 -0.00001 0.00029 0.00028 2.12797 A36 2.06856 -0.00007 0.00002 -0.00069 -0.00067 2.06789 A37 2.06542 0.00004 -0.00001 0.00048 0.00047 2.06589 A38 2.14757 0.00003 -0.00000 0.00021 0.00020 2.14778 A39 2.09171 0.00018 -0.00005 0.00122 0.00117 2.09289 A40 2.04844 0.00002 0.00036 -0.00063 -0.00028 2.04816 A41 2.10097 0.00000 -0.00041 0.00127 0.00086 2.10182 A42 2.13256 -0.00002 0.00006 -0.00052 -0.00047 2.13209 A43 2.22954 -0.00045 -0.00027 -0.00111 -0.00139 2.22815 A44 2.04218 0.00020 0.00021 0.00054 0.00076 2.04294 A45 2.01134 0.00025 0.00006 0.00054 0.00060 2.01194 A46 1.96703 0.00017 0.00018 0.00006 0.00024 1.96727 A47 2.19286 -0.00034 -0.00020 -0.00025 -0.00045 2.19242 A48 2.12204 0.00016 0.00001 0.00021 0.00022 2.12226 A49 1.94932 0.00004 0.00007 -0.00013 -0.00006 1.94926 A50 2.10136 0.00001 -0.00012 0.00087 0.00075 2.10211 A51 2.23245 -0.00005 0.00006 -0.00074 -0.00068 2.23177 A52 1.99672 0.00008 -0.00002 0.00067 0.00065 1.99737 A53 2.09662 -0.00003 0.00002 -0.00050 -0.00048 2.09614 A54 2.18980 -0.00005 -0.00001 -0.00016 -0.00017 2.18963 A55 2.12131 0.00000 -0.00009 0.00052 0.00043 2.12174 A56 2.08002 0.00002 0.00003 -0.00011 -0.00009 2.07994 A57 2.08185 -0.00002 0.00006 -0.00040 -0.00034 2.08150 A58 2.10449 0.00005 -0.00004 0.00032 0.00028 2.10477 A59 2.10587 -0.00001 0.00007 -0.00040 -0.00033 2.10554 A60 2.07280 -0.00004 -0.00002 0.00007 0.00005 2.07285 A61 2.08914 -0.00001 -0.00005 0.00038 0.00033 2.08947 A62 2.10086 0.00001 -0.00005 0.00026 0.00021 2.10107 A63 2.09318 -0.00000 0.00010 -0.00064 -0.00054 2.09264 A64 2.09718 -0.00003 0.00012 -0.00086 -0.00074 2.09643 A65 2.09209 -0.00023 -0.00003 -0.00015 -0.00017 2.09192 A66 2.09391 0.00026 -0.00009 0.00101 0.00091 2.09483 A67 2.08883 0.00005 -0.00009 0.00069 0.00060 2.08943 A68 2.09277 -0.00002 0.00011 -0.00077 -0.00066 2.09212 A69 2.10158 -0.00003 -0.00002 0.00008 0.00006 2.10163 A70 2.10488 -0.00004 0.00001 -0.00013 -0.00012 2.10475 A71 2.07775 -0.00001 0.00009 -0.00070 -0.00061 2.07714 A72 2.10056 0.00005 -0.00009 0.00083 0.00073 2.10129 A73 3.12837 0.00108 -0.00133 0.03014 0.02881 3.15717 A74 3.14101 0.00002 -0.00010 0.00034 0.00025 3.14126 D1 -0.00647 0.00011 0.00067 0.00063 0.00130 -0.00517 D2 3.08162 0.00009 0.00046 0.00120 0.00166 3.08328 D3 0.00181 -0.00011 -0.00069 -0.00037 -0.00106 0.00075 D4 3.13367 -0.00004 -0.00026 -0.00049 -0.00075 3.13292 D5 -2.86395 -0.00004 -0.00074 0.00747 0.00673 -2.85722 D6 -0.78896 0.00018 -0.00054 0.00775 0.00720 -0.78175 D7 1.28071 -0.00009 -0.00047 0.00626 0.00580 1.28651 D8 0.00337 0.00003 0.00039 0.00037 0.00076 0.00412 D9 3.13800 0.00000 -0.00005 -0.00063 -0.00068 3.13732 D10 -0.01227 -0.00001 -0.00022 -0.00001 -0.00022 -0.01250 D11 3.13233 -0.00002 0.00018 -0.00159 -0.00141 3.13092 D12 -0.01400 0.00002 0.00022 0.00052 0.00075 -0.01326 D13 -3.03406 0.00000 0.00003 -0.00049 -0.00046 -3.03452 D14 0.00659 -0.00003 -0.00039 -0.00056 -0.00094 0.00565 D15 -3.12817 -0.00000 0.00004 0.00043 0.00047 -3.12771 D16 0.01740 -0.00000 -0.00000 -0.00036 -0.00036 0.01704 D17 -3.12703 0.00001 -0.00037 0.00114 0.00077 -3.12627 D18 3.02403 -0.00000 0.00021 0.00059 0.00080 3.02483 D19 -0.12041 0.00001 -0.00016 0.00208 0.00192 -0.11849 D20 1.74952 0.00006 -0.00010 -0.00068 -0.00078 1.74875 D21 -0.35779 -0.00001 -0.00002 0.00060 0.00059 -0.35720 D22 -2.44978 -0.00000 0.00015 -0.00062 -0.00046 -2.45025 D23 -1.24434 0.00004 -0.00034 -0.00167 -0.00201 -1.24635 D24 2.93153 -0.00003 -0.00025 -0.00039 -0.00064 2.93089 D25 0.83954 -0.00002 -0.00008 -0.00161 -0.00170 0.83784 D26 0.00948 -0.00008 -0.00046 -0.00072 -0.00117 0.00831 D27 -3.08107 -0.00004 -0.00024 -0.00125 -0.00149 -3.08256 D28 -0.00823 -0.00001 -0.00008 0.00044 0.00036 -0.00787 D29 -3.13983 0.00003 0.00026 0.00006 0.00032 -3.13950 D30 1.21154 0.00009 0.00541 0.00102 0.00644 1.21798 D31 -0.88372 -0.00010 0.00536 0.00185 0.00720 -0.87652 D32 -2.93303 -0.00007 0.00480 0.00039 0.00519 -2.92784 D33 -2.99383 0.00012 0.00521 0.00039 0.00560 -2.98823 D34 1.19409 -0.00007 0.00516 0.00121 0.00637 1.20046 D35 -0.85522 -0.00004 0.00461 -0.00025 0.00436 -0.85086 D36 -0.89122 0.00016 0.00519 0.00082 0.00600 -0.88522 D37 -2.98649 -0.00003 0.00513 0.00164 0.00677 -2.97972 D38 1.24738 -0.00000 0.00458 0.00018 0.00476 1.25214 D39 -0.05683 -0.00022 -0.00080 -0.00955 -0.01036 -0.06719 D40 -3.10775 -0.00025 -0.00103 -0.00800 -0.00903 -3.11678 D41 1.96774 -0.00021 -0.00082 -0.00960 -0.01043 1.95731 D42 -1.08318 -0.00025 -0.00104 -0.00806 -0.00910 -1.09227 D43 -2.19484 -0.00000 -0.00045 -0.00738 -0.00783 -2.20267 D44 1.03743 -0.00003 -0.00067 -0.00583 -0.00650 1.03092 D45 0.09182 -0.00009 -0.00028 -0.00083 -0.00112 0.09070 D46 -3.03117 -0.00006 -0.00040 0.00091 0.00051 -3.03066 D47 -1.97216 0.00010 0.00016 -0.00117 -0.00101 -1.97316 D48 1.18804 0.00012 0.00005 0.00057 0.00062 1.18866 D49 2.22005 -0.00012 -0.00034 -0.00283 -0.00317 2.21688 D50 -0.90294 -0.00010 -0.00046 -0.00109 -0.00155 -0.90448 D51 -3.08192 0.00002 -0.00025 0.00151 0.00126 -3.08067 D52 -0.00780 -0.00006 0.00013 -0.00353 -0.00340 -0.01120 D53 -0.02845 0.00004 0.00000 -0.00008 -0.00008 -0.02853 D54 3.04567 -0.00003 0.00038 -0.00511 -0.00473 3.04094 D55 0.04920 -0.00010 0.00011 -0.00431 -0.00420 0.04500 D56 3.13778 0.00000 0.00019 -0.00191 -0.00173 3.13606 D57 -3.00286 -0.00015 -0.00008 -0.00286 -0.00294 -3.00580 D58 0.08572 -0.00005 -0.00001 -0.00046 -0.00047 0.08525 D59 3.13776 -0.00001 -0.00024 -0.00073 -0.00097 3.13679 D60 -0.06404 -0.00000 -0.00003 0.00105 0.00101 -0.06302 D61 0.06115 0.00005 -0.00060 0.00405 0.00345 0.06460 D62 -3.14065 0.00006 -0.00039 0.00583 0.00543 -3.13521 D63 -3.10150 -0.00002 0.00029 0.00029 0.00058 -3.10093 D64 0.09958 0.00001 0.00010 0.00039 0.00049 0.10007 D65 0.10113 -0.00003 0.00008 -0.00155 -0.00147 0.09966 D66 -2.98098 -0.00000 -0.00011 -0.00145 -0.00156 -2.98253 D67 -0.04387 0.00003 -0.00009 0.00102 0.00093 -0.04294 D68 3.03526 0.00000 0.00011 0.00092 0.00103 3.03628 D69 3.03814 0.00012 0.00016 0.00237 0.00253 3.04067 D70 -0.04888 0.00001 0.00006 -0.00004 0.00002 -0.04886 D71 0.09429 0.00002 0.00016 -0.00085 -0.00069 0.09360 D72 -3.10525 -0.00000 -0.00007 -0.00023 -0.00030 -3.10555 D73 -3.06563 -0.00001 0.00027 -0.00256 -0.00229 -3.06791 D74 0.01802 -0.00003 0.00005 -0.00194 -0.00190 0.01612 D75 0.00320 0.00010 0.00060 0.00005 0.00065 0.00385 D76 3.13417 0.00005 0.00024 0.00044 0.00069 3.13486 D77 -3.12776 0.00002 0.00013 0.00017 0.00030 -3.12745 D78 0.00321 -0.00002 -0.00022 0.00056 0.00034 0.00355 D79 -3.06020 -0.00005 -0.00014 -0.00199 -0.00213 -3.06233 D80 0.08133 -0.00003 -0.00006 -0.00186 -0.00192 0.07941 D81 0.09257 -0.00000 0.00024 -0.00241 -0.00218 0.09040 D82 -3.04908 0.00001 0.00031 -0.00228 -0.00196 -3.05105 D83 -3.13858 0.00001 0.00004 0.00017 0.00021 -3.13837 D84 0.00984 0.00000 0.00001 0.00024 0.00024 0.01009 D85 0.00308 -0.00000 -0.00003 0.00003 -0.00000 0.00307 D86 -3.13168 -0.00001 -0.00007 0.00010 0.00003 -3.13165 D87 3.13886 -0.00001 -0.00004 -0.00022 -0.00026 3.13860 D88 -0.00132 -0.00001 -0.00002 -0.00037 -0.00038 -0.00171 D89 -0.00280 0.00000 0.00004 -0.00009 -0.00005 -0.00285 D90 3.14021 0.00000 0.00005 -0.00023 -0.00018 3.14003 D91 -0.00119 0.00000 0.00001 0.00008 0.00008 -0.00110 D92 -3.14047 -0.00000 -0.00001 0.00004 0.00003 -3.14044 D93 3.13370 0.00001 0.00004 0.00001 0.00005 3.13375 D94 -0.00558 0.00000 0.00002 -0.00003 -0.00001 -0.00559 D95 -0.00102 -0.00000 0.00002 -0.00013 -0.00011 -0.00113 D96 3.14159 -0.00001 -0.00001 -0.00021 -0.00022 3.14137 D97 3.13828 0.00000 0.00004 -0.00010 -0.00006 3.13822 D98 -0.00230 -0.00000 0.00001 -0.00017 -0.00016 -0.00246 D99 0.00130 -0.00000 -0.00002 0.00008 0.00006 0.00135 D100 -3.14118 -0.00000 -0.00003 0.00008 0.00005 -3.14113 D101 -3.14132 0.00001 0.00001 0.00015 0.00017 -3.14115 D102 -0.00060 0.00000 0.00000 0.00015 0.00015 -0.00045 D103 0.00063 -0.00000 -0.00001 0.00003 0.00002 0.00065 D104 3.14079 -0.00000 -0.00003 0.00018 0.00015 3.14094 D105 -3.14008 0.00000 0.00000 0.00003 0.00003 -3.14005 D106 0.00008 0.00000 -0.00002 0.00018 0.00016 0.00025 Item Value Threshold Converged? Maximum Force 0.001082 0.000002 NO RMS Force 0.000131 0.000001 NO Maximum Displacement 0.053720 0.000006 NO RMS Displacement 0.008555 0.000004 NO Predicted change in Energy=-2.460928D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.228233 5.330549 7.764502 2 9 0 -0.210270 7.360310 1.463556 3 9 0 3.042790 10.092518 4.845599 4 8 0 2.785568 5.887380 5.091183 5 1 0 1.838688 5.705950 5.043864 6 7 0 4.839879 6.258196 1.488928 7 7 0 4.806038 8.248543 2.552030 8 7 0 4.710164 7.233023 3.438969 9 7 0 1.920346 7.704952 8.769266 10 7 0 -0.161740 9.212312 15.900989 11 6 0 4.885225 7.611875 1.401898 12 6 0 4.719562 6.057990 2.784981 13 6 0 4.469765 7.497340 4.832241 14 6 0 2.981489 7.279185 5.181292 15 6 0 2.080825 8.049918 4.166817 16 6 0 1.283977 7.342427 3.267461 17 6 0 0.551743 8.049897 2.331439 18 6 0 0.531657 9.443212 2.311387 19 6 0 1.357751 10.124513 3.177591 20 6 0 2.131912 9.435182 4.061824 21 6 0 2.631445 7.807426 6.507661 22 6 0 2.253403 7.093264 7.627398 23 6 0 1.772054 5.492927 9.379016 24 6 0 1.656215 6.834490 9.750166 25 6 0 1.269030 7.319607 11.080424 26 6 0 1.077384 6.443120 12.151332 27 6 0 0.709163 6.921495 13.394669 28 6 0 0.528128 8.294291 13.582946 29 6 0 0.720084 9.179591 12.518339 30 6 0 1.087862 8.691259 11.279315 31 6 0 0.147383 8.791857 14.866390 32 1 0 4.986400 8.141200 0.469023 33 1 0 4.639198 5.111996 3.291686 34 1 0 1.267552 6.263862 3.232165 35 1 0 -0.174665 9.939243 1.653652 36 1 0 2.651687 8.880942 6.630158 37 1 0 1.598860 4.621088 9.987587 38 1 0 1.220343 5.379457 12.024815 39 1 0 0.562949 6.240896 14.220490 40 1 0 0.579470 10.240049 12.668458 41 1 0 1.238477 9.365216 10.449146 42 1 0 4.755127 8.524789 5.024384 43 1 0 5.063849 6.822669 5.445969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.054655 0.000000 3 F 5.644453 5.430063 0.000000 4 O 2.786991 4.929934 4.220149 0.000000 5 H 2.773904 4.444519 4.553147 0.965265 0.000000 6 N 6.860325 5.169073 5.403591 4.163405 4.685050 7 N 6.506123 5.209326 3.430706 4.013065 4.634563 8 N 5.337567 5.303690 3.596589 2.871347 3.626708 9 N 2.596562 7.617854 4.728162 4.192907 4.228628 10 N 9.326440 14.555815 11.544065 11.687331 11.583326 11 C 7.262699 5.102074 4.626795 4.581841 5.116430 12 C 5.615294 5.267395 4.830644 3.014633 3.677760 13 C 4.279907 5.767976 2.961653 2.344257 3.190051 14 C 3.322282 4.900558 2.833953 1.408412 1.949345 15 C 4.512210 3.610028 2.357612 2.455134 2.514364 16 C 5.016239 2.342471 3.625872 2.774508 2.478178 17 C 6.302670 1.345146 4.086394 4.157239 3.808880 18 C 7.037673 2.368071 3.626240 5.044930 4.810602 19 C 6.691756 3.610738 2.371209 4.863516 4.820578 20 C 5.528753 4.067175 1.369705 3.751498 3.867499 21 C 2.806626 5.806742 2.855399 2.390970 2.680926 22 C 1.768218 6.643339 4.166181 2.858275 2.961633 23 C 1.685562 8.370856 6.582012 4.423609 4.340894 24 C 2.555759 8.510474 6.049142 4.886571 4.843157 25 C 3.983938 9.730064 7.050412 6.342095 6.274429 26 C 4.669748 10.804066 8.399682 7.285083 7.186035 27 C 6.044622 11.974531 9.412109 8.621411 8.514066 28 C 6.747475 12.177733 9.268138 9.110395 9.018481 29 C 6.299889 11.242045 8.068416 8.382572 8.317766 30 C 4.994870 9.990281 6.868623 7.002637 6.953895 31 C 8.169908 13.483813 10.511487 10.533312 10.433855 32 H 8.290432 5.348296 5.171042 5.593544 6.063638 33 H 5.085922 5.649276 5.456076 2.697287 3.356451 34 H 4.726105 2.552280 4.518103 2.429416 1.979828 35 H 8.022249 2.586175 4.534759 6.082532 5.785145 36 H 3.751179 6.098926 2.192152 3.368646 3.641135 37 H 2.416930 9.134298 7.646013 5.194857 5.067034 38 H 4.378185 10.840232 8.779260 7.126231 7.015884 39 H 6.729166 12.829276 10.434232 9.402619 9.280309 40 H 7.132348 11.595966 8.202855 9.012640 8.959805 41 H 4.946258 9.319837 5.931632 6.572412 6.554964 42 H 4.908830 6.220184 2.328484 3.292347 4.056087 43 H 3.955090 6.630611 3.890634 2.488212 3.436627 6 7 8 9 10 6 N 0.000000 7 N 2.256726 0.000000 8 N 2.183981 1.351716 0.000000 9 N 7.976221 6.875808 6.034722 0.000000 10 N 15.538678 14.275937 13.526085 7.580811 0.000000 11 C 1.357231 1.316974 2.079384 7.942121 15.435573 12 C 1.316932 2.204601 1.344801 6.808801 14.345959 13 C 3.584718 2.424201 1.438354 4.694977 12.120609 14 C 4.257885 3.343898 2.454819 3.765749 11.337054 15 C 4.241903 3.173921 2.847894 4.618148 12.002960 16 C 4.121065 3.706454 3.432221 5.550338 12.852727 17 C 4.723148 4.264638 4.380224 6.590727 13.637924 18 C 5.420475 4.444713 4.859660 6.830388 13.609240 19 C 5.470394 3.975081 4.434829 6.118629 12.846238 20 C 4.903684 3.292194 3.447439 5.019807 12.061357 21 C 5.697804 4.535466 3.750717 2.372977 9.900010 22 C 6.713271 5.797411 4.857792 1.337518 8.875562 23 C 8.500039 7.962802 6.851611 2.299313 7.753033 24 C 8.872197 7.983363 7.022580 1.337772 6.840441 25 C 10.289527 9.279378 8.380975 2.431904 5.372828 26 C 11.308290 10.455095 9.472397 3.706909 4.823254 27 C 12.619408 11.666545 10.734105 4.845113 3.505418 28 C 13.000083 11.831471 11.023429 5.045503 2.586891 29 C 12.130753 10.811530 10.106672 4.203657 3.495856 30 C 10.763323 9.496649 8.758913 2.822442 4.815898 31 C 14.401230 13.177318 12.403019 6.442024 1.158765 32 H 2.146481 2.093555 3.117960 8.859178 16.303258 33 H 2.145690 3.226896 2.127318 6.642248 14.101635 34 H 3.974976 4.113688 3.582404 5.758678 13.085693 35 H 6.222773 5.336005 5.862810 7.746812 14.265876 36 H 6.172457 4.655350 4.139643 2.548254 9.693993 37 H 9.241836 8.873101 7.706283 3.331347 7.690733 38 H 11.174889 10.527228 9.451524 4.061592 5.623669 39 H 13.430752 12.577258 11.594175 5.805328 3.489780 40 H 12.609049 11.143253 10.549326 4.840285 3.472016 41 H 10.144416 8.737214 8.108110 2.458337 5.630859 42 H 4.200485 2.488261 2.045537 4.767835 11.956120 43 H 4.003369 3.236428 2.078829 4.658791 11.929988 11 12 13 14 15 11 C 0.000000 12 C 2.086844 0.000000 13 C 3.457308 2.515035 0.000000 14 C 4.244846 3.202268 1.544148 0.000000 15 C 3.962489 3.583320 2.540702 1.560251 0.000000 16 C 4.064716 3.699434 3.552715 2.558963 1.394400 17 C 4.453647 4.641563 4.680836 3.823522 2.388871 18 C 4.809836 5.405790 5.064565 4.349832 2.789948 19 C 4.680760 5.290796 4.395969 3.840213 2.409429 20 C 4.240329 4.442036 3.132783 2.573579 1.390175 21 C 5.584495 4.612928 2.506513 1.469974 2.416927 22 C 6.778812 5.531974 3.590047 2.558928 3.594522 23 C 8.821348 7.244888 5.654067 4.719570 5.813825 24 C 8.984677 7.648585 5.704509 4.777941 5.729865 25 C 10.336158 9.072609 7.022542 6.142794 6.999310 26 C 11.463681 10.056954 8.135645 7.273657 8.206167 27 C 12.717810 11.375167 9.369573 8.529418 9.397236 28 C 12.954842 11.796831 9.630497 8.811198 9.546417 29 C 11.974197 10.976269 8.715858 7.909346 8.536726 30 C 10.637125 9.606096 7.377498 6.539547 7.210058 31 C 14.322432 13.203761 11.001950 10.203992 10.898144 32 H 1.077348 3.126440 4.440624 5.193093 4.703656 33 H 3.143441 1.076157 2.844623 3.318933 3.992808 34 H 4.272538 3.486938 3.786276 2.787034 2.173704 35 H 5.575170 6.348031 6.134905 5.429683 3.869468 36 H 5.825283 5.199091 2.907278 2.184858 2.661678 37 H 9.667423 7.980038 6.564489 5.663710 6.772779 38 H 11.456938 9.903509 8.171738 7.317405 8.343856 39 H 13.596984 12.168885 10.246028 9.414589 10.327287 40 H 12.344318 11.502743 9.168595 8.402027 8.906662 41 H 9.910887 9.044066 6.743872 5.927892 6.473579 42 H 3.738014 3.331860 1.083514 2.173003 2.848300 43 H 4.124229 2.790005 1.088475 2.148181 3.469986 16 17 18 19 20 16 C 0.000000 17 C 1.383047 0.000000 18 C 2.427625 1.393605 0.000000 19 C 2.784515 2.381104 1.377284 0.000000 20 C 2.393665 2.722165 2.371690 1.362488 0.000000 21 C 3.539886 4.671700 4.969268 4.252124 2.980141 22 C 4.473356 5.644287 6.061901 5.458155 4.267628 23 C 6.403903 7.595762 8.191136 7.751188 6.628981 24 C 6.513219 7.598328 7.962757 7.356092 6.272728 25 C 7.813011 8.808665 9.052593 8.386307 7.381122 26 C 8.931662 9.964353 10.301596 9.703571 8.689338 27 C 10.152238 11.121742 11.367924 10.727007 9.769587 28 C 10.386847 11.254186 11.329963 10.597613 9.722423 29 C 9.448380 10.250731 10.212094 9.410052 8.577367 30 C 8.126969 8.986838 9.016570 8.231950 7.330460 31 C 11.744268 12.563400 12.577759 11.826622 11.004129 32 H 4.709271 4.810729 4.993423 4.943376 4.767674 33 H 4.029009 5.124512 6.049158 5.992182 5.056632 34 H 1.079267 2.124526 3.390817 3.862091 3.390092 35 H 3.387547 2.134642 1.085151 2.169104 3.372488 36 H 3.942764 4.855861 4.843806 3.891139 2.678373 37 H 7.257060 8.453981 9.127752 8.759102 7.653385 38 H 8.974884 10.076697 10.551733 10.040310 8.982710 39 H 11.031867 12.025895 12.332175 11.732852 10.763995 40 H 9.862620 10.566527 10.387788 9.523425 8.782484 41 H 7.461257 8.252203 8.168770 7.312064 6.449884 42 H 4.066158 5.014570 5.103093 4.184726 2.938808 43 H 4.393572 5.618316 6.101935 5.457369 4.163812 21 22 23 24 25 21 C 0.000000 22 C 1.380853 0.000000 23 C 3.786837 2.420938 0.000000 24 C 3.522998 2.220302 1.396768 0.000000 25 C 4.796281 3.597724 2.546485 1.467937 0.000000 26 C 6.010612 4.719289 3.011838 2.500763 1.397068 27 C 7.204923 5.972905 4.392723 3.766548 2.414057 28 C 7.397340 6.315663 5.202694 4.253681 2.785957 29 C 6.454796 5.533998 4.955147 3.746815 2.414224 30 C 5.092396 4.153141 3.782669 2.471622 1.397786 31 C 8.775421 7.728101 6.605586 5.681867 4.214160 32 H 6.490175 7.733678 9.835311 9.946720 11.273673 33 H 4.651764 5.330650 6.739526 7.319640 8.769038 34 H 3.869325 4.580162 6.215516 6.554465 7.918951 35 H 5.998359 7.048458 9.123634 8.862571 9.889934 36 H 1.080672 2.085404 4.450688 3.861785 4.914711 37 H 4.829996 3.480025 1.077246 2.226838 2.930032 38 H 6.190737 4.831317 2.705091 2.735166 2.158339 39 H 8.137593 6.859521 5.045915 4.640192 3.394434 40 H 6.934239 6.173864 5.897275 4.612335 3.395043 41 H 4.461208 3.762195 4.052716 2.658506 2.141019 42 H 2.687888 3.883756 6.087177 5.898591 7.090907 43 H 2.830817 3.567977 5.298394 5.489828 6.811364 26 27 28 29 30 26 C 0.000000 27 C 1.382142 0.000000 28 C 2.403754 1.397423 0.000000 29 C 2.783995 2.422203 1.397852 0.000000 30 C 2.411358 2.783917 2.403663 1.381632 0.000000 31 C 3.708504 2.445365 1.428204 2.447788 3.709680 32 H 12.435443 13.669483 13.851881 12.824419 11.504938 33 H 9.641148 10.990438 11.529871 10.818313 9.445916 34 H 8.922995 10.199057 10.573933 9.748550 8.407210 35 H 11.135160 12.154811 12.062663 10.927903 9.787995 36 H 6.237369 7.305576 7.293485 6.204108 4.908788 37 H 2.876375 4.206143 5.250285 5.287429 4.300694 38 H 1.080659 2.125014 3.376861 3.864562 3.397256 39 H 2.141717 1.080081 2.150374 3.399697 3.863977 40 H 3.864195 3.399559 2.150557 1.080222 2.141712 41 H 3.385562 3.863683 3.387060 2.141202 1.079854 42 H 8.285681 9.434089 9.548279 8.536375 7.252635 43 H 7.810112 9.063933 9.431269 8.627965 7.302604 31 32 33 34 35 31 C 0.000000 32 H 15.202751 0.000000 33 H 12.949577 4.155004 0.000000 34 H 11.958291 4.998919 3.563472 0.000000 35 H 13.266373 5.592218 7.011330 4.252073 0.000000 36 H 8.609007 6.630059 5.412998 4.506806 5.820127 37 H 6.580639 10.699050 7.370192 6.960187 10.044035 38 H 4.568398 12.463818 9.382305 8.837143 11.414847 39 H 2.664073 14.569864 11.718744 11.010916 13.120490 40 H 2.667371 13.139726 11.432504 10.262901 11.044689 41 H 4.585986 10.730704 8.993554 7.855194 8.926769 42 H 10.870497 4.577330 3.829208 4.526260 6.137212 43 H 10.807112 5.149225 2.783463 4.430019 7.178909 36 37 38 39 40 36 H 0.000000 37 H 5.525136 0.000000 38 H 6.588738 2.206513 0.000000 39 H 8.303362 4.649124 2.448516 0.000000 40 H 6.527045 6.308640 4.944729 4.289790 0.000000 41 H 4.100776 4.780132 4.285946 4.943758 2.474866 42 H 2.670171 7.059340 8.449487 10.361413 8.877504 43 H 3.384865 6.122042 7.754780 9.878703 9.162558 41 42 43 41 H 0.000000 42 H 6.519294 0.000000 43 H 6.791892 1.780521 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): 0.3361002 0.0584877 0.0557468 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 2823.3116506746 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 = 2823.2764167568 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.009784 -0.006237 0.005220 Rot= 1.000000 0.000156 0.000008 -0.000349 Ang= 0.04 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 3.66D-15 for 3178. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3186 991. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3178. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2221 2132. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79865161 A.U. after 11 cycles NFock= 11 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 0.000051492 0.000076923 0.000233360 2 9 -0.000106786 -0.000160775 -0.000020497 3 9 0.000058946 0.000028984 -0.000311921 4 8 -0.000447406 -0.000276085 0.000139074 5 1 0.000475174 -0.000003308 -0.000029221 6 7 -0.000055658 -0.000686194 -0.000253226 7 7 -0.000013548 0.000718032 0.000359520 8 7 0.000248379 0.000088216 -0.000942188 9 7 0.000011326 0.000046781 -0.000201043 10 7 -0.000044918 -0.000524585 0.000394579 11 6 -0.000010056 -0.000442088 0.001064527 12 6 -0.000028616 0.000116478 -0.000282997 13 6 -0.000006626 0.000231121 0.000071393 14 6 -0.000056320 0.000123765 0.000110407 15 6 -0.000204904 0.000032666 -0.000077041 16 6 0.000087327 0.000060142 -0.000116804 17 6 0.000116332 -0.000065458 -0.000093428 18 6 0.000017655 0.000124698 -0.000012646 19 6 0.000130744 0.000187114 0.000149294 20 6 -0.000241214 0.000106343 0.000128426 21 6 0.000020676 -0.000198340 0.000016366 22 6 -0.000022300 -0.000044758 -0.000064169 23 6 -0.000071258 -0.000038959 -0.000200689 24 6 0.000108245 -0.000091521 0.000164019 25 6 -0.000018683 0.000027043 0.000078655 26 6 0.000028573 -0.000275585 -0.000011577 27 6 -0.000001208 -0.000096570 0.000065712 28 6 0.000011300 -0.000762838 0.000247299 29 6 -0.000045341 0.000358568 0.000045698 30 6 -0.000009762 0.000054846 0.000055303 31 6 0.000082619 0.001171210 -0.000763379 32 1 -0.000053522 -0.000065373 0.000175651 33 1 0.000015607 0.000090233 -0.000051958 34 1 -0.000027701 0.000093224 0.000057789 35 1 0.000010132 -0.000040451 0.000049081 36 1 0.000006931 -0.000111677 0.000013783 37 1 0.000013240 0.000037217 -0.000080096 38 1 -0.000038279 0.000133003 0.000042755 39 1 0.000025902 0.000013416 -0.000104003 40 1 0.000023056 -0.000074025 -0.000044821 41 1 -0.000033554 0.000001128 0.000105333 42 1 0.000071984 -0.000083081 0.000009351 43 1 -0.000077981 0.000120517 -0.000115671 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171210 RMS 0.000253616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001388899 RMS 0.000182461 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 2 4 5 6 7 DE= 4.87D-06 DEPred=-2.46D-05 R=-1.98D-01 Trust test=-1.98D-01 RLast= 4.49D-02 DXMaxT set to 1.56D-01 ITU= -1 1 1 0 -1 1 0 Eigenvalues --- 0.00380 0.00897 0.01110 0.01202 0.01233 Eigenvalues --- 0.01305 0.01487 0.01629 0.01716 0.01725 Eigenvalues --- 0.01775 0.01842 0.01873 0.02016 0.02091 Eigenvalues --- 0.02121 0.02125 0.02135 0.02165 0.02184 Eigenvalues --- 0.02192 0.02226 0.02226 0.02247 0.02256 Eigenvalues --- 0.02259 0.02263 0.02270 0.02287 0.02342 Eigenvalues --- 0.02366 0.02493 0.02505 0.02545 0.02588 Eigenvalues --- 0.03474 0.05019 0.05499 0.06826 0.06901 Eigenvalues --- 0.07171 0.07991 0.09260 0.12348 0.12724 Eigenvalues --- 0.15475 0.15980 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16005 0.16017 0.16057 Eigenvalues --- 0.16207 0.16990 0.19577 0.21204 0.22039 Eigenvalues --- 0.22127 0.22982 0.23462 0.23526 0.23599 Eigenvalues --- 0.23742 0.24010 0.24581 0.24907 0.24955 Eigenvalues --- 0.24970 0.24992 0.25048 0.25537 0.25831 Eigenvalues --- 0.26600 0.27780 0.28253 0.31638 0.33410 Eigenvalues --- 0.34827 0.34914 0.35448 0.35618 0.35790 Eigenvalues --- 0.35830 0.35879 0.35907 0.35960 0.36023 Eigenvalues --- 0.36059 0.36308 0.36375 0.36642 0.37148 Eigenvalues --- 0.40179 0.41299 0.42157 0.42900 0.43032 Eigenvalues --- 0.43968 0.44148 0.44887 0.46066 0.46173 Eigenvalues --- 0.46906 0.47251 0.47340 0.47346 0.48695 Eigenvalues --- 0.49023 0.50150 0.52082 0.52307 0.52771 Eigenvalues --- 0.54013 0.54257 0.54786 0.56460 0.56962 Eigenvalues --- 0.60475 0.66023 1.28775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-4.31895717D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60786 0.56521 -0.04545 -0.12761 Iteration 1 RMS(Cart)= 0.00888133 RMS(Int)= 0.00002922 Iteration 2 RMS(Cart)= 0.00004646 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34145 -0.00008 -0.00008 -0.00047 -0.00056 3.34089 R2 3.18525 -0.00021 0.00007 -0.00071 -0.00064 3.18461 R3 2.54196 0.00016 0.00009 0.00033 0.00042 2.54238 R4 2.58837 -0.00013 -0.00027 0.00006 -0.00021 2.58816 R5 1.82409 -0.00046 0.00003 -0.00071 -0.00068 1.82341 R6 2.66151 0.00027 -0.00020 0.00010 -0.00010 2.66141 R7 2.56480 0.00020 -0.00003 0.00025 0.00023 2.56502 R8 2.48864 -0.00057 0.00005 -0.00025 -0.00021 2.48843 R9 2.55437 -0.00058 -0.00008 -0.00045 -0.00053 2.55385 R10 2.48872 -0.00006 0.00005 -0.00008 -0.00003 2.48869 R11 2.54131 0.00012 -0.00005 -0.00003 -0.00008 2.54123 R12 2.71809 -0.00002 0.00008 0.00008 0.00017 2.71826 R13 2.52754 -0.00001 0.00004 -0.00005 -0.00001 2.52753 R14 2.52802 0.00020 0.00020 0.00006 0.00026 2.52829 R15 2.18975 0.00017 0.00000 0.00010 0.00010 2.18984 R16 2.03589 -0.00019 0.00002 -0.00029 -0.00028 2.03561 R17 2.03364 -0.00011 0.00004 -0.00026 -0.00021 2.03343 R18 2.91802 0.00010 0.00001 0.00030 0.00031 2.91833 R19 2.04754 -0.00006 0.00014 -0.00036 -0.00022 2.04733 R20 2.05692 -0.00018 0.00003 -0.00037 -0.00033 2.05659 R21 2.94845 0.00043 -0.00012 0.00155 0.00144 2.94988 R22 2.77785 -0.00014 -0.00010 -0.00052 -0.00062 2.77723 R23 2.63503 -0.00007 0.00003 -0.00017 -0.00013 2.63490 R24 2.62705 0.00024 -0.00045 0.00075 0.00030 2.62735 R25 2.61358 -0.00005 0.00001 -0.00013 -0.00012 2.61346 R26 2.03952 -0.00009 -0.00003 -0.00018 -0.00021 2.03931 R27 2.63353 0.00017 -0.00004 0.00022 0.00018 2.63371 R28 2.60269 0.00009 0.00003 0.00023 0.00026 2.60295 R29 2.05064 -0.00006 0.00001 -0.00010 -0.00010 2.05054 R30 2.57473 -0.00007 0.00007 -0.00001 0.00006 2.57479 R31 2.60943 -0.00005 0.00034 -0.00036 -0.00002 2.60941 R32 2.04217 -0.00011 0.00009 -0.00021 -0.00011 2.04206 R33 2.63951 0.00001 -0.00010 0.00022 0.00012 2.63962 R34 2.03570 -0.00008 0.00003 -0.00017 -0.00014 2.03556 R35 2.77400 0.00012 -0.00004 0.00017 0.00013 2.77413 R36 2.64008 0.00008 -0.00002 0.00017 0.00015 2.64023 R37 2.64143 0.00012 -0.00012 0.00020 0.00008 2.64151 R38 2.61187 -0.00002 0.00011 -0.00010 0.00001 2.61188 R39 2.04215 -0.00014 0.00002 -0.00031 -0.00028 2.04186 R40 2.64075 0.00011 -0.00006 0.00014 0.00008 2.64083 R41 2.04106 -0.00009 0.00001 -0.00020 -0.00019 2.04086 R42 2.64156 0.00003 -0.00005 0.00011 0.00007 2.64162 R43 2.69891 -0.00012 0.00007 -0.00021 -0.00014 2.69877 R44 2.61091 -0.00011 0.00011 -0.00019 -0.00008 2.61083 R45 2.04132 -0.00008 -0.00000 -0.00018 -0.00018 2.04114 R46 2.04063 -0.00008 0.00004 -0.00019 -0.00016 2.04047 A1 1.55288 0.00006 0.00029 -0.00019 0.00010 1.55298 A2 1.90216 0.00017 -0.00006 0.00118 0.00112 1.90329 A3 1.79034 -0.00069 -0.00019 -0.00121 -0.00141 1.78894 A4 1.78657 -0.00086 -0.00010 -0.00160 -0.00170 1.78487 A5 1.91436 0.00053 0.00001 0.00102 0.00103 1.91539 A6 2.10527 -0.00016 0.00019 -0.00036 -0.00017 2.10510 A7 2.25596 -0.00037 -0.00028 -0.00063 -0.00091 2.25505 A8 1.95796 -0.00002 0.00031 -0.00044 -0.00013 1.95784 A9 2.00883 0.00088 0.00017 0.00168 0.00184 2.01067 A10 2.15160 -0.00041 -0.00012 -0.00072 -0.00084 2.15077 A11 2.12272 -0.00047 -0.00004 -0.00096 -0.00100 2.12172 A12 1.92453 0.00013 0.00012 0.00011 0.00023 1.92476 A13 2.21911 -0.00007 -0.00005 -0.00000 -0.00005 2.21906 A14 2.13954 -0.00006 -0.00007 -0.00011 -0.00018 2.13937 A15 1.93273 -0.00002 0.00039 -0.00034 0.00004 1.93278 A16 1.87760 0.00007 0.00004 0.00054 0.00058 1.87818 A17 1.91883 -0.00009 -0.00014 -0.00071 -0.00086 1.91797 A18 1.92593 0.00010 -0.00005 0.00109 0.00104 1.92697 A19 1.88706 -0.00003 -0.00028 -0.00017 -0.00045 1.88662 A20 1.92200 -0.00004 0.00006 -0.00042 -0.00036 1.92164 A21 1.83302 -0.00005 0.00031 -0.00084 -0.00054 1.83248 A22 1.94578 0.00011 0.00011 0.00071 0.00082 1.94660 A23 1.96029 -0.00015 0.00137 -0.00187 -0.00051 1.95978 A24 1.91729 -0.00002 -0.00076 0.00115 0.00039 1.91768 A25 1.96352 0.00001 -0.00044 0.00007 -0.00037 1.96315 A26 1.84596 0.00009 -0.00061 0.00085 0.00025 1.84621 A27 2.09279 -0.00008 0.00054 -0.00103 -0.00049 2.09230 A28 2.11780 0.00019 -0.00087 0.00159 0.00072 2.11852 A29 2.06903 -0.00011 0.00033 -0.00054 -0.00021 2.06882 A30 2.07091 0.00011 -0.00007 0.00028 0.00021 2.07111 A31 2.13748 -0.00008 -0.00000 -0.00028 -0.00029 2.13720 A32 2.07260 -0.00003 0.00011 0.00009 0.00019 2.07279 A33 2.06501 -0.00010 0.00004 -0.00034 -0.00029 2.06472 A34 2.08874 0.00015 0.00003 0.00037 0.00039 2.08913 A35 2.12797 -0.00006 -0.00011 -0.00005 -0.00016 2.12782 A36 2.06789 0.00004 -0.00006 0.00030 0.00024 2.06813 A37 2.06589 -0.00004 0.00000 -0.00018 -0.00018 2.06571 A38 2.14778 -0.00000 0.00003 -0.00009 -0.00005 2.14772 A39 2.09289 -0.00009 0.00022 -0.00067 -0.00045 2.09244 A40 2.04816 0.00011 -0.00037 0.00072 0.00035 2.04850 A41 2.10182 -0.00023 0.00069 -0.00148 -0.00079 2.10103 A42 2.13209 0.00011 -0.00033 0.00066 0.00032 2.13241 A43 2.22815 -0.00011 0.00097 -0.00116 -0.00019 2.22796 A44 2.04294 0.00008 -0.00060 0.00074 0.00014 2.04307 A45 2.01194 0.00003 -0.00037 0.00043 0.00006 2.01200 A46 1.96727 -0.00001 -0.00037 0.00050 0.00013 1.96740 A47 2.19242 -0.00005 0.00051 -0.00076 -0.00025 2.19217 A48 2.12226 0.00006 -0.00012 0.00020 0.00008 2.12234 A49 1.94926 0.00006 -0.00013 0.00030 0.00016 1.94942 A50 2.10211 -0.00007 0.00003 -0.00043 -0.00040 2.10171 A51 2.23177 0.00002 0.00010 0.00016 0.00025 2.23202 A52 1.99737 -0.00009 -0.00010 -0.00016 -0.00026 1.99711 A53 2.09614 0.00012 0.00002 0.00028 0.00029 2.09643 A54 2.18963 -0.00003 0.00009 -0.00014 -0.00004 2.18959 A55 2.12174 -0.00007 0.00006 -0.00035 -0.00029 2.12145 A56 2.07994 0.00004 -0.00003 0.00014 0.00011 2.08005 A57 2.08150 0.00003 -0.00003 0.00021 0.00018 2.08168 A58 2.10477 -0.00007 -0.00001 -0.00014 -0.00014 2.10463 A59 2.10554 0.00007 -0.00006 0.00030 0.00024 2.10578 A60 2.07285 0.00000 0.00006 -0.00016 -0.00010 2.07275 A61 2.08947 -0.00004 0.00004 -0.00024 -0.00020 2.08927 A62 2.10107 -0.00004 0.00003 -0.00019 -0.00016 2.10091 A63 2.09264 0.00008 -0.00006 0.00042 0.00036 2.09300 A64 2.09643 0.00013 -0.00005 0.00049 0.00044 2.09688 A65 2.09192 0.00024 0.00022 -0.00016 0.00006 2.09198 A66 2.09483 -0.00036 -0.00017 -0.00033 -0.00050 2.09432 A67 2.08943 -0.00011 0.00001 -0.00035 -0.00035 2.08909 A68 2.09212 0.00009 -0.00004 0.00044 0.00040 2.09252 A69 2.10163 0.00002 0.00004 -0.00009 -0.00005 2.10158 A70 2.10475 0.00006 0.00004 0.00003 0.00007 2.10482 A71 2.07714 0.00004 -0.00002 0.00035 0.00032 2.07746 A72 2.10129 -0.00010 -0.00002 -0.00037 -0.00039 2.10090 A73 3.15717 -0.00139 -0.01303 -0.00328 -0.01631 3.14086 A74 3.14126 0.00001 -0.00010 0.00036 0.00026 3.14152 D1 -0.00517 0.00005 -0.00202 0.00390 0.00188 -0.00329 D2 3.08328 0.00002 -0.00164 0.00269 0.00105 3.08433 D3 0.00075 -0.00007 0.00202 -0.00421 -0.00219 -0.00144 D4 3.13292 -0.00002 0.00079 -0.00139 -0.00060 3.13232 D5 -2.85722 -0.00001 -0.00060 -0.00155 -0.00215 -2.85937 D6 -0.78175 -0.00000 -0.00127 -0.00031 -0.00158 -0.78333 D7 1.28651 0.00009 -0.00105 0.00001 -0.00104 1.28546 D8 0.00412 -0.00003 -0.00076 0.00045 -0.00031 0.00382 D9 3.13732 0.00003 0.00018 0.00032 0.00050 3.13782 D10 -0.01250 0.00002 0.00034 -0.00013 0.00021 -0.01229 D11 3.13092 0.00001 0.00012 0.00034 0.00046 3.13138 D12 -0.01326 -0.00002 -0.00058 0.00045 -0.00013 -0.01338 D13 -3.03452 0.00004 0.00013 0.00026 0.00039 -3.03412 D14 0.00565 0.00003 0.00084 -0.00057 0.00027 0.00592 D15 -3.12771 -0.00003 -0.00009 -0.00043 -0.00052 -3.12823 D16 0.01704 0.00001 0.00015 -0.00019 -0.00004 0.01701 D17 -3.12627 0.00002 0.00036 -0.00063 -0.00028 -3.12655 D18 3.02483 -0.00003 -0.00059 0.00006 -0.00053 3.02430 D19 -0.11849 -0.00002 -0.00039 -0.00038 -0.00077 -0.11926 D20 1.74875 0.00011 -0.00017 0.00184 0.00167 1.75041 D21 -0.35720 -0.00004 -0.00036 0.00037 0.00001 -0.35719 D22 -2.45025 0.00001 -0.00037 0.00096 0.00059 -2.44966 D23 -1.24635 0.00011 0.00066 0.00148 0.00214 -1.24421 D24 2.93089 -0.00005 0.00047 0.00001 0.00048 2.93137 D25 0.83784 0.00000 0.00046 0.00060 0.00106 0.83890 D26 0.00831 -0.00002 0.00143 -0.00245 -0.00102 0.00729 D27 -3.08256 0.00001 0.00105 -0.00127 -0.00022 -3.08278 D28 -0.00787 -0.00003 0.00013 -0.00082 -0.00068 -0.00856 D29 -3.13950 -0.00000 -0.00066 0.00107 0.00041 -3.13909 D30 1.21798 -0.00005 -0.00799 -0.00024 -0.00824 1.20974 D31 -0.87652 -0.00015 -0.00791 -0.00120 -0.00910 -0.88562 D32 -2.92784 -0.00026 -0.00638 -0.00306 -0.00944 -2.93728 D33 -2.98823 0.00008 -0.00773 0.00091 -0.00683 -2.99505 D34 1.20046 -0.00001 -0.00765 -0.00005 -0.00769 1.19277 D35 -0.85086 -0.00012 -0.00611 -0.00191 -0.00803 -0.85889 D36 -0.88522 0.00009 -0.00787 0.00095 -0.00692 -0.89215 D37 -2.97972 -0.00000 -0.00778 -0.00001 -0.00779 -2.98751 D38 1.25214 -0.00012 -0.00625 -0.00187 -0.00812 1.24402 D39 -0.06719 0.00003 0.00445 -0.00386 0.00058 -0.06661 D40 -3.11678 0.00006 0.00451 -0.00410 0.00041 -3.11637 D41 1.95731 0.00002 0.00442 -0.00377 0.00065 1.95796 D42 -1.09227 0.00006 0.00448 -0.00401 0.00047 -1.09180 D43 -2.20267 0.00008 0.00310 -0.00254 0.00057 -2.20211 D44 1.03092 0.00012 0.00317 -0.00278 0.00039 1.03132 D45 0.09070 -0.00006 0.00096 -0.00103 -0.00006 0.09064 D46 -3.03066 -0.00008 0.00074 -0.00164 -0.00090 -3.03156 D47 -1.97316 0.00009 -0.00007 0.00130 0.00123 -1.97193 D48 1.18866 0.00007 -0.00029 0.00069 0.00040 1.18906 D49 2.21688 0.00004 0.00150 -0.00069 0.00081 2.21769 D50 -0.90448 0.00002 0.00128 -0.00130 -0.00002 -0.90450 D51 -3.08067 -0.00000 0.00012 -0.00052 -0.00040 -3.08106 D52 -0.01120 0.00005 0.00055 0.00095 0.00149 -0.00970 D53 -0.02853 -0.00002 0.00000 -0.00018 -0.00018 -0.02870 D54 3.04094 0.00003 0.00042 0.00129 0.00171 3.04266 D55 0.04500 0.00019 0.00056 0.00255 0.00311 0.04811 D56 3.13606 -0.00001 0.00018 0.00017 0.00035 3.13641 D57 -3.00580 0.00022 0.00061 0.00234 0.00295 -3.00285 D58 0.08525 0.00002 0.00023 -0.00004 0.00019 0.08545 D59 3.13679 0.00006 0.00048 0.00037 0.00085 3.13764 D60 -0.06302 0.00000 -0.00028 0.00001 -0.00027 -0.06330 D61 0.06460 0.00002 0.00008 -0.00103 -0.00095 0.06365 D62 -3.13521 -0.00004 -0.00068 -0.00139 -0.00207 -3.13729 D63 -3.10093 -0.00003 -0.00047 0.00006 -0.00041 -3.10133 D64 0.10007 -0.00003 -0.00005 -0.00038 -0.00043 0.09963 D65 0.09966 0.00003 0.00030 0.00045 0.00075 0.10041 D66 -2.98253 0.00003 0.00072 0.00000 0.00073 -2.98181 D67 -0.04294 -0.00004 -0.00006 -0.00069 -0.00075 -0.04369 D68 3.03628 -0.00004 -0.00050 -0.00022 -0.00072 3.03556 D69 3.04067 -0.00019 -0.00063 -0.00190 -0.00252 3.03815 D70 -0.04886 0.00001 -0.00020 0.00048 0.00028 -0.04858 D71 0.09360 0.00001 -0.00019 0.00073 0.00055 0.09415 D72 -3.10555 -0.00002 0.00021 -0.00057 -0.00036 -3.10591 D73 -3.06791 0.00003 0.00003 0.00134 0.00137 -3.06655 D74 0.01612 0.00000 0.00043 0.00003 0.00046 0.01658 D75 0.00385 0.00007 -0.00171 0.00386 0.00215 0.00600 D76 3.13486 0.00004 -0.00086 0.00185 0.00099 3.13585 D77 -3.12745 0.00002 -0.00036 0.00079 0.00043 -3.12703 D78 0.00355 -0.00001 0.00049 -0.00122 -0.00073 0.00282 D79 -3.06233 -0.00003 0.00110 -0.00162 -0.00052 -3.06286 D80 0.07941 -0.00003 0.00088 -0.00129 -0.00041 0.07899 D81 0.09040 0.00000 0.00021 0.00049 0.00070 0.09110 D82 -3.05105 0.00001 -0.00001 0.00082 0.00081 -3.05024 D83 -3.13837 -0.00000 -0.00014 0.00013 -0.00001 -3.13838 D84 0.01009 -0.00001 -0.00006 -0.00006 -0.00012 0.00996 D85 0.00307 -0.00000 0.00008 -0.00020 -0.00012 0.00296 D86 -3.13165 -0.00001 0.00016 -0.00039 -0.00023 -3.13188 D87 3.13860 0.00000 0.00015 -0.00013 0.00002 3.13862 D88 -0.00171 0.00000 0.00014 -0.00006 0.00008 -0.00162 D89 -0.00285 0.00000 -0.00007 0.00020 0.00013 -0.00272 D90 3.14003 0.00001 -0.00008 0.00027 0.00019 3.14022 D91 -0.00110 0.00000 -0.00005 0.00007 0.00002 -0.00108 D92 -3.14044 -0.00000 0.00002 -0.00005 -0.00003 -3.14047 D93 3.13375 0.00001 -0.00013 0.00027 0.00014 3.13389 D94 -0.00559 0.00000 -0.00006 0.00014 0.00009 -0.00550 D95 -0.00113 0.00000 -0.00000 0.00006 0.00006 -0.00107 D96 3.14137 0.00000 0.00010 -0.00008 0.00002 3.14139 D97 3.13822 0.00000 -0.00007 0.00018 0.00011 3.13833 D98 -0.00246 0.00000 0.00003 0.00004 0.00007 -0.00239 D99 0.00135 -0.00000 0.00002 -0.00007 -0.00005 0.00131 D100 -3.14113 -0.00000 0.00004 -0.00011 -0.00006 -3.14119 D101 -3.14115 -0.00000 -0.00008 0.00007 -0.00001 -3.14116 D102 -0.00045 -0.00000 -0.00005 0.00003 -0.00002 -0.00047 D103 0.00065 -0.00000 0.00002 -0.00006 -0.00004 0.00061 D104 3.14094 -0.00000 0.00003 -0.00013 -0.00011 3.14084 D105 -3.14005 -0.00000 -0.00001 -0.00002 -0.00003 -3.14008 D106 0.00025 -0.00000 0.00000 -0.00009 -0.00009 0.00015 Item Value Threshold Converged? Maximum Force 0.001389 0.000002 NO RMS Force 0.000182 0.000001 NO Maximum Displacement 0.055700 0.000006 NO RMS Displacement 0.008884 0.000004 NO Predicted change in Energy=-2.118450D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232084 5.335650 7.761909 2 9 0 -0.213896 7.363291 1.463653 3 9 0 3.040705 10.100938 4.839532 4 8 0 2.786169 5.894085 5.090124 5 1 0 1.840052 5.710236 5.044272 6 7 0 4.845532 6.237388 1.499759 7 7 0 4.808590 8.238201 2.545973 8 7 0 4.712085 7.229925 3.440650 9 7 0 1.920338 7.708761 8.768136 10 7 0 -0.162082 9.188450 15.908950 11 6 0 4.890173 7.590493 1.402209 12 6 0 4.723355 6.049091 2.797310 13 6 0 4.468559 7.505393 4.831308 14 6 0 2.980133 7.286141 5.179765 15 6 0 2.078422 8.056760 4.164965 16 6 0 1.281947 7.348279 3.266167 17 6 0 0.548486 8.054503 2.330262 18 6 0 0.526631 9.447886 2.310069 19 6 0 1.352773 10.130676 3.175275 20 6 0 2.128003 9.442183 4.059274 21 6 0 2.629938 7.813412 6.506117 22 6 0 2.253509 7.098189 7.625708 23 6 0 1.774185 5.496041 9.375781 24 6 0 1.657702 6.837148 9.748605 25 6 0 1.270074 7.320402 11.079491 26 6 0 1.079539 6.442165 12.149265 27 6 0 0.710900 6.918582 13.393238 28 6 0 0.528386 8.291027 13.582974 29 6 0 0.719086 9.178139 12.519606 30 6 0 1.087267 8.691639 11.280029 31 6 0 0.147248 8.786891 14.866876 32 1 0 4.992031 8.111725 0.465030 33 1 0 4.643097 5.107825 3.312525 34 1 0 1.265558 6.269771 3.232497 35 1 0 -0.181033 9.942756 1.652986 36 1 0 2.649312 8.886815 6.629215 37 1 0 1.601947 4.623270 9.983158 38 1 0 1.223521 5.378942 12.021501 39 1 0 0.565548 6.236719 14.218035 40 1 0 0.577280 10.238177 12.670861 41 1 0 1.236802 9.366971 10.450889 42 1 0 4.752202 8.534528 5.016183 43 1 0 5.062843 6.836541 5.450872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.054231 0.000000 3 F 5.648196 5.429890 0.000000 4 O 2.785192 4.930543 4.221990 0.000000 5 H 2.771200 4.446586 4.556507 0.964905 0.000000 6 N 6.845272 5.183318 5.416503 4.153258 4.677005 7 N 6.501474 5.211741 3.443200 4.007214 4.630802 8 N 5.330286 5.309576 3.604595 2.866075 3.623484 9 N 2.596408 7.617728 4.734095 4.191716 4.227022 10 N 9.324720 14.560238 11.559520 11.687259 11.582217 11 C 7.252278 5.109494 4.640912 4.572237 5.109133 12 C 5.600238 5.280361 4.839364 3.005613 3.671117 13 C 4.277619 5.769462 2.962380 2.343872 3.190140 14 C 3.321364 4.900741 2.835932 1.408360 1.949775 15 C 4.512876 3.610085 2.357901 2.456417 2.517176 16 C 5.016485 2.342399 3.625719 2.775641 2.481194 17 C 6.303130 1.345367 4.086012 4.158302 3.811769 18 C 7.038581 2.368615 3.625635 5.046160 4.813624 19 C 6.693480 3.611443 2.370602 4.865180 4.823990 20 C 5.530276 4.067374 1.369594 3.752977 3.870474 21 C 2.806172 5.806586 2.859897 2.390242 2.680347 22 C 1.767923 6.642988 4.171206 2.857058 2.959928 23 C 1.685224 8.369042 6.586858 4.421471 4.337302 24 C 2.555655 8.510002 6.055082 4.885104 4.840860 25 C 3.983849 9.729767 7.057167 6.340776 6.272271 26 C 4.669222 10.802952 8.406247 7.283162 7.182968 27 C 6.044133 11.973639 9.419197 8.619631 8.511188 28 C 6.746974 12.177423 9.275522 9.108865 9.016118 29 C 6.299966 11.242697 8.076200 8.381828 8.316461 30 C 4.995042 9.990935 6.876194 7.001964 6.952706 31 C 8.169343 13.483451 10.518861 10.531719 10.431440 32 H 8.280600 5.353418 5.186609 5.583480 6.055707 33 H 5.065758 5.665319 5.461740 2.688168 3.349465 34 H 4.724651 2.552133 4.517915 2.429851 1.981326 35 H 8.022936 2.586613 4.534170 6.083580 5.787904 36 H 3.750713 6.099354 2.197783 3.368080 3.641099 37 H 2.416301 9.131647 7.650606 5.192219 5.062685 38 H 4.377580 10.838449 8.785220 7.123990 7.012246 39 H 6.728361 12.827742 10.441020 9.400389 9.276824 40 H 7.132388 11.597088 8.210786 9.012097 8.958890 41 H 4.946994 9.321464 5.939705 6.572616 6.554932 42 H 4.911499 6.217266 2.326815 3.292824 4.056851 43 H 3.950539 6.634709 3.888324 2.490302 3.438062 6 7 8 9 10 6 N 0.000000 7 N 2.258136 0.000000 8 N 2.184032 1.351437 0.000000 9 N 7.971888 6.880234 6.033675 0.000000 10 N 15.537367 14.289147 13.529665 7.584009 0.000000 11 C 1.357351 1.316957 2.077732 7.942971 15.444232 12 C 1.316822 2.205139 1.344761 6.801630 14.340090 13 C 3.584573 2.423920 1.438443 4.693975 12.123930 14 C 4.256999 3.344627 2.455064 3.765392 11.340535 15 C 4.250922 3.179288 2.853852 4.619012 12.009237 16 C 4.129578 3.707809 3.436612 5.550599 12.857349 17 C 4.738803 4.269515 4.387306 6.591490 13.644469 18 C 5.442133 4.455801 4.869866 6.831808 13.618782 19 C 5.492214 3.990007 4.446320 6.121102 12.858035 20 C 4.920040 3.305328 3.457493 5.022077 12.071608 21 C 5.697045 4.539792 3.751383 2.373018 9.904514 22 C 6.707221 5.799291 4.855580 1.337514 8.877859 23 C 8.486135 7.960736 6.845683 2.299287 7.750182 24 C 8.863714 7.985546 7.019531 1.337911 6.840329 25 C 10.282416 9.283554 8.378992 2.432289 5.372556 26 C 11.297638 10.457284 9.468682 3.707188 4.818604 27 C 12.610077 11.670288 10.731282 4.845482 3.499029 28 C 12.994587 11.838004 11.022523 5.045715 2.586944 29 C 12.128998 10.820392 10.107770 4.204236 3.502031 30 C 10.761114 9.504609 8.759668 2.823059 4.820229 31 C 14.396307 13.184606 12.402440 6.442115 1.158816 32 H 2.145988 2.092838 3.116129 8.862237 16.316829 33 H 2.145463 3.227111 2.127084 6.628875 14.085851 34 H 3.977391 4.110852 3.583821 5.756972 13.086227 35 H 6.246566 5.347828 5.873483 7.748022 14.275919 36 H 6.176906 4.664338 4.143340 2.548371 9.700949 37 H 9.224656 8.869161 7.698832 3.331353 7.685551 38 H 11.160778 10.526810 9.446016 4.061773 5.616450 39 H 13.419121 12.579601 11.590179 5.805494 3.478701 40 H 12.610226 11.154248 10.551919 4.840766 3.483361 41 H 10.145933 8.747542 8.110981 2.459378 5.637302 42 H 4.201286 2.488560 2.045948 4.772682 11.967881 43 H 4.002187 3.235388 2.078166 4.651918 11.924878 11 12 13 14 15 11 C 0.000000 12 C 2.085679 0.000000 13 C 3.455970 2.514535 0.000000 14 C 4.243915 3.200813 1.544314 0.000000 15 C 3.969405 3.591223 2.541805 1.561011 0.000000 16 C 4.068453 3.708234 3.553709 2.559209 1.394329 17 C 4.463949 4.655034 4.682279 3.823997 2.388901 18 C 4.828522 5.422334 5.066432 4.350629 2.789970 19 C 4.702074 5.306884 4.398032 3.841570 2.409810 20 C 4.256564 4.454377 3.134549 2.574907 1.390333 21 C 5.586433 4.609823 2.506070 1.469646 2.417515 22 C 6.776895 5.523963 3.589001 2.558505 3.595310 23 C 8.813283 7.230473 5.652378 4.718614 5.813986 24 C 8.982133 7.638047 5.703268 4.777522 5.730749 25 C 10.335756 9.062886 7.021703 6.142658 7.000451 26 C 11.460315 10.044450 8.134396 7.273135 8.206932 27 C 12.716233 11.363516 9.368617 8.529107 9.398223 28 C 12.957121 11.787901 9.629842 8.811061 9.547586 29 C 11.979779 10.970330 8.715879 7.909820 8.538460 30 C 10.641708 9.600037 7.377419 6.539999 7.211768 31 C 14.325640 13.195102 11.001299 10.203804 10.899240 32 H 1.077201 3.125088 4.439150 5.192114 4.709741 33 H 3.142292 1.076044 2.843502 3.316187 4.000054 34 H 4.269906 3.492054 3.787106 2.786508 2.173378 35 H 5.595817 6.365777 6.136871 5.430354 3.869387 36 H 5.832967 5.199791 2.906967 2.184607 2.662223 37 H 9.656580 7.963201 6.562443 5.662408 6.772537 38 H 11.450095 9.888561 8.170125 7.316588 8.344263 39 H 13.593399 12.155473 10.244690 9.413917 10.327902 40 H 12.352886 11.498930 9.168901 8.402663 8.908551 41 H 9.918751 9.041109 6.744584 5.929065 6.475942 42 H 3.737787 3.331911 1.083398 2.173812 2.846389 43 H 4.121884 2.788677 1.088299 2.147864 3.471204 16 17 18 19 20 16 C 0.000000 17 C 1.382981 0.000000 18 C 2.427546 1.393701 0.000000 19 C 2.784782 2.381474 1.377423 0.000000 20 C 2.393588 2.722134 2.371528 1.362519 0.000000 21 C 3.539873 4.672080 4.970133 4.253865 2.981925 22 C 4.473485 5.644767 6.062937 5.460188 4.269603 23 C 6.403160 7.595222 8.191322 7.752657 6.630420 24 C 6.513405 7.598956 7.964113 7.358599 6.275020 25 C 7.813382 8.809575 9.054373 8.389345 7.383864 26 C 8.931486 9.964662 10.302905 9.706301 8.691798 27 C 10.152256 11.122326 11.369608 10.730159 9.772391 28 C 10.387162 11.255216 11.332111 10.601138 9.725472 29 C 9.449408 10.252531 10.214913 9.414107 8.580908 30 C 8.128007 8.988580 9.019225 8.235798 7.333877 31 C 11.744513 12.564397 12.579915 11.830156 11.007137 32 H 4.711045 4.819487 5.012913 4.966467 4.784492 33 H 4.039693 5.139416 6.065175 6.006173 5.066557 34 H 1.079158 2.124498 3.390768 3.862314 3.389922 35 H 3.387326 2.134572 1.085100 2.169156 3.372305 36 H 3.942951 4.856667 4.845162 3.893315 2.680447 37 H 7.255759 8.452808 9.127406 8.760188 7.654480 38 H 8.974273 10.076429 10.552435 10.042480 8.984714 39 H 11.031419 12.025963 12.333401 11.735637 10.766462 40 H 9.863890 10.568692 10.391013 9.527807 8.786227 41 H 7.463068 8.254753 8.172139 7.316506 6.453886 42 H 4.063546 5.011569 5.100267 4.182433 2.936994 43 H 4.396588 5.621482 6.104178 5.458414 4.164036 21 22 23 24 25 21 C 0.000000 22 C 1.380843 0.000000 23 C 3.786488 2.420616 0.000000 24 C 3.523076 2.220319 1.396829 0.000000 25 C 4.796670 3.597936 2.546576 1.468008 0.000000 26 C 6.010755 4.719231 3.011627 2.500691 1.397147 27 C 7.205267 5.972965 4.392512 3.766486 2.414034 28 C 7.397740 6.315690 5.202350 4.253412 2.785614 29 C 6.455686 5.534517 4.955271 3.746957 2.414271 30 C 5.093266 4.153705 3.782838 2.471800 1.397829 31 C 8.775745 7.728038 6.605206 5.681520 4.213741 32 H 6.493320 7.733180 9.828419 9.946208 11.275901 33 H 4.644571 5.317446 6.718961 7.302484 8.752060 34 H 3.867938 4.578496 6.212672 6.552508 7.917018 35 H 5.999045 7.049253 9.123470 8.863678 9.891484 36 H 1.080612 2.085387 4.450485 3.861996 4.915374 37 H 4.829450 3.479559 1.077174 2.226967 2.930291 38 H 6.190648 4.831117 2.704955 2.735131 2.158430 39 H 8.137650 6.859309 5.045477 4.639949 3.394287 40 H 6.935198 6.174369 5.897286 4.612363 3.394972 41 H 4.462690 3.763338 4.053237 2.659016 2.141189 42 H 2.691452 3.887950 6.091558 5.903629 7.096690 43 H 2.826100 3.562405 5.293120 5.483201 6.804452 26 27 28 29 30 26 C 0.000000 27 C 1.382150 0.000000 28 C 2.403661 1.397468 0.000000 29 C 2.784355 2.422580 1.397886 0.000000 30 C 2.411590 2.784068 2.403413 1.381589 0.000000 31 C 3.708412 2.445381 1.428128 2.447397 3.709202 32 H 12.434484 13.670781 13.857732 12.833865 11.512936 33 H 9.621195 10.970953 11.512852 10.804428 9.432326 34 H 8.920375 10.196532 10.571721 9.747186 8.405951 35 H 11.136205 12.156261 12.064663 10.930612 9.790497 36 H 6.237905 7.306394 7.294386 6.205429 4.910005 37 H 2.876336 4.206076 5.250110 5.287707 4.300977 38 H 1.080508 2.124838 3.376634 3.864772 3.397398 39 H 2.141542 1.079979 2.150550 3.400027 3.864027 40 H 3.864458 3.399911 2.150752 1.080124 2.141560 41 H 3.385809 3.863754 3.386660 2.140859 1.079772 42 H 8.291399 9.440257 9.554571 8.542927 7.258939 43 H 7.803250 9.056893 9.423796 8.620806 7.295592 31 32 33 34 35 31 C 0.000000 32 H 15.209896 0.000000 33 H 12.932565 4.153721 0.000000 34 H 11.955973 4.993823 3.572715 0.000000 35 H 13.268409 5.614669 7.028717 4.251859 0.000000 36 H 8.609841 6.639750 5.408917 4.505706 5.821401 37 H 6.580470 10.689095 7.347159 6.956691 10.043292 38 H 4.568220 12.458804 9.360197 8.834135 11.415222 39 H 2.664460 14.568958 11.697477 11.007868 13.121454 40 H 2.667141 13.152723 11.420589 10.261808 11.047890 41 H 4.585255 10.742196 8.983286 7.854850 8.929999 42 H 10.876830 4.577038 3.828401 4.524085 6.134412 43 H 10.799448 5.146817 2.781578 4.434161 7.181277 36 37 38 39 40 36 H 0.000000 37 H 5.524828 0.000000 38 H 6.588992 2.206601 0.000000 39 H 8.303931 4.648820 2.448157 0.000000 40 H 6.528475 6.308794 4.944842 4.290169 0.000000 41 H 4.102551 4.780670 4.286184 4.943728 2.474317 42 H 2.673597 7.063490 8.454809 10.367356 8.884058 43 H 3.378942 6.117024 7.748430 9.871606 9.155307 41 42 43 41 H 0.000000 42 H 6.525873 0.000000 43 H 6.785413 1.780059 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): 0.3355667 0.0584977 0.0557249 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 2822.8618608801 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 = 2822.8266467104 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.002853 0.003421 -0.003326 Rot= 1.000000 -0.000100 -0.000014 0.000095 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 264. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1690 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3227. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3174 1132. Error on total polarization charges = 0.00815 SCF Done: E(RPW6B95D3) = -1756.79867204 A.U. after 10 cycles NFock= 10 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 -0.000087516 -0.000037058 0.000077083 2 9 0.000005351 -0.000012115 0.000039436 3 9 0.000023315 -0.000029901 -0.000021636 4 8 -0.000158382 -0.000208847 0.000111217 5 1 0.000122498 0.000014390 -0.000073849 6 7 -0.000008356 -0.000158618 -0.000033272 7 7 -0.000022256 0.000131437 0.000045440 8 7 0.000010134 0.000050850 -0.000144453 9 7 -0.000027996 -0.000016195 -0.000068395 10 7 -0.000016331 0.000018592 0.000038232 11 6 0.000004913 -0.000047415 0.000223037 12 6 -0.000008297 -0.000005635 -0.000133133 13 6 -0.000011401 -0.000023316 0.000016121 14 6 -0.000021613 0.000302258 -0.000111077 15 6 0.000012522 -0.000128013 0.000015463 16 6 0.000027116 0.000057050 -0.000007430 17 6 -0.000019392 -0.000083742 -0.000085819 18 6 0.000012412 0.000103911 0.000000803 19 6 0.000031637 -0.000041663 0.000066469 20 6 -0.000043183 0.000089246 -0.000021028 21 6 0.000011762 -0.000035415 0.000056508 22 6 0.000085466 0.000056489 -0.000035423 23 6 0.000075586 0.000005442 -0.000009679 24 6 -0.000030878 -0.000037332 0.000043564 25 6 -0.000004132 0.000001944 0.000015282 26 6 0.000002733 -0.000055238 0.000003050 27 6 -0.000007688 -0.000041352 0.000052968 28 6 -0.000011329 0.000011317 0.000013527 29 6 0.000003172 0.000055486 -0.000025087 30 6 0.000007121 0.000034072 0.000017980 31 6 0.000041335 -0.000041748 -0.000074917 32 1 -0.000012863 -0.000017068 0.000038525 33 1 0.000023314 0.000040798 -0.000031503 34 1 0.000000531 0.000015614 0.000008834 35 1 0.000001008 -0.000015527 0.000015311 36 1 -0.000012240 -0.000011172 -0.000008896 37 1 0.000005535 0.000014296 -0.000014227 38 1 -0.000012278 0.000039547 0.000018934 39 1 0.000006921 0.000007627 -0.000024510 40 1 0.000008336 -0.000020415 -0.000011338 41 1 -0.000006467 -0.000005771 0.000023073 42 1 0.000005147 -0.000018298 0.000007468 43 1 -0.000005270 0.000041485 -0.000012658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302258 RMS 0.000062189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194825 RMS 0.000041366 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 2 4 5 6 7 8 DE= -2.04D-05 DEPred=-2.12D-05 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 2.6235D-01 9.3083D-02 Trust test= 9.65D-01 RLast= 3.10D-02 DXMaxT set to 1.56D-01 ITU= 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00477 0.00895 0.01076 0.01209 0.01238 Eigenvalues --- 0.01285 0.01480 0.01630 0.01715 0.01748 Eigenvalues --- 0.01806 0.01844 0.01874 0.02050 0.02094 Eigenvalues --- 0.02122 0.02125 0.02161 0.02168 0.02184 Eigenvalues --- 0.02192 0.02225 0.02226 0.02253 0.02256 Eigenvalues --- 0.02259 0.02264 0.02277 0.02290 0.02344 Eigenvalues --- 0.02367 0.02496 0.02506 0.02554 0.02586 Eigenvalues --- 0.03651 0.05171 0.05525 0.06725 0.06924 Eigenvalues --- 0.07835 0.08182 0.09264 0.12186 0.12724 Eigenvalues --- 0.15602 0.15980 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16007 0.16015 0.16051 Eigenvalues --- 0.16191 0.16945 0.19614 0.21932 0.22066 Eigenvalues --- 0.22156 0.22982 0.23468 0.23558 0.23563 Eigenvalues --- 0.23745 0.24021 0.24563 0.24922 0.24949 Eigenvalues --- 0.24973 0.24991 0.25102 0.25731 0.25864 Eigenvalues --- 0.26977 0.27731 0.28225 0.30960 0.34549 Eigenvalues --- 0.34889 0.34964 0.35441 0.35602 0.35774 Eigenvalues --- 0.35840 0.35881 0.35925 0.35965 0.36029 Eigenvalues --- 0.36080 0.36308 0.36375 0.36463 0.37872 Eigenvalues --- 0.40151 0.41282 0.42155 0.42677 0.42919 Eigenvalues --- 0.44044 0.44290 0.44935 0.46094 0.46190 Eigenvalues --- 0.46863 0.47157 0.47292 0.47346 0.48779 Eigenvalues --- 0.49122 0.50356 0.51841 0.52264 0.52578 Eigenvalues --- 0.53835 0.54262 0.54649 0.56397 0.56881 Eigenvalues --- 0.60277 0.64298 1.28745 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.81095749D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87566 0.11133 0.13927 -0.11957 -0.00670 Iteration 1 RMS(Cart)= 0.00339838 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000514 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 3.34089 0.00005 0.00027 -0.00003 0.00024 3.34113 R2 3.18461 -0.00002 0.00032 -0.00036 -0.00004 3.18458 R3 2.54238 -0.00002 -0.00022 0.00013 -0.00009 2.54228 R4 2.58816 -0.00001 -0.00005 0.00007 0.00001 2.58817 R5 1.82341 -0.00012 0.00024 -0.00044 -0.00020 1.82320 R6 2.66141 0.00019 0.00015 0.00042 0.00057 2.66198 R7 2.56502 0.00005 -0.00006 0.00016 0.00009 2.56512 R8 2.48843 -0.00013 0.00002 -0.00029 -0.00027 2.48817 R9 2.55385 -0.00010 0.00018 -0.00038 -0.00019 2.55365 R10 2.48869 -0.00004 -0.00000 -0.00007 -0.00007 2.48862 R11 2.54123 0.00008 0.00006 0.00011 0.00017 2.54140 R12 2.71826 0.00003 -0.00008 0.00009 0.00000 2.71827 R13 2.52753 0.00000 -0.00005 0.00005 -0.00001 2.52753 R14 2.52829 0.00006 -0.00003 0.00009 0.00006 2.52834 R15 2.18984 0.00005 -0.00003 0.00006 0.00003 2.18988 R16 2.03561 -0.00004 0.00008 -0.00021 -0.00013 2.03548 R17 2.03343 -0.00005 0.00007 -0.00020 -0.00013 2.03330 R18 2.91833 -0.00001 -0.00013 0.00008 -0.00004 2.91829 R19 2.04733 -0.00001 0.00008 -0.00011 -0.00004 2.04729 R20 2.05659 -0.00004 0.00011 -0.00023 -0.00012 2.05647 R21 2.94988 -0.00006 -0.00043 0.00013 -0.00030 2.94958 R22 2.77723 0.00005 0.00020 0.00001 0.00021 2.77744 R23 2.63490 -0.00004 0.00003 -0.00012 -0.00009 2.63482 R24 2.62735 0.00002 -0.00006 0.00013 0.00008 2.62743 R25 2.61346 0.00000 0.00005 -0.00003 0.00002 2.61347 R26 2.03931 -0.00002 0.00007 -0.00011 -0.00003 2.03928 R27 2.63371 0.00008 0.00001 0.00021 0.00022 2.63393 R28 2.60295 0.00001 -0.00021 0.00020 -0.00001 2.60294 R29 2.05054 -0.00002 0.00002 -0.00007 -0.00005 2.05049 R30 2.57479 -0.00007 -0.00010 -0.00008 -0.00017 2.57461 R31 2.60941 0.00003 0.00003 -0.00004 -0.00001 2.60940 R32 2.04206 -0.00001 0.00003 -0.00008 -0.00004 2.04202 R33 2.63962 -0.00002 -0.00012 0.00008 -0.00004 2.63959 R34 2.03556 -0.00002 0.00004 -0.00010 -0.00006 2.03550 R35 2.77413 0.00004 -0.00003 0.00017 0.00014 2.77427 R36 2.64023 0.00003 -0.00005 0.00013 0.00008 2.64030 R37 2.64151 0.00003 -0.00000 0.00010 0.00010 2.64162 R38 2.61188 -0.00000 -0.00002 -0.00001 -0.00004 2.61185 R39 2.04186 -0.00004 0.00010 -0.00021 -0.00012 2.04175 R40 2.64083 0.00002 -0.00000 0.00007 0.00006 2.64089 R41 2.04086 -0.00002 0.00007 -0.00013 -0.00006 2.04080 R42 2.64162 0.00002 -0.00002 0.00008 0.00005 2.64168 R43 2.69877 -0.00005 0.00003 -0.00016 -0.00013 2.69864 R44 2.61083 -0.00003 0.00001 -0.00011 -0.00011 2.61072 R45 2.04114 -0.00002 0.00007 -0.00012 -0.00005 2.04109 R46 2.04047 -0.00002 0.00005 -0.00012 -0.00007 2.04040 A1 1.55298 0.00003 -0.00007 0.00011 0.00004 1.55302 A2 1.90329 0.00003 -0.00042 0.00053 0.00011 1.90340 A3 1.78894 -0.00013 0.00045 -0.00104 -0.00059 1.78835 A4 1.78487 -0.00014 0.00053 -0.00121 -0.00068 1.78419 A5 1.91539 0.00007 -0.00034 0.00065 0.00031 1.91570 A6 2.10510 -0.00011 0.00001 -0.00046 -0.00045 2.10465 A7 2.25505 0.00005 0.00034 -0.00019 0.00016 2.25520 A8 1.95784 0.00006 0.00003 0.00016 0.00019 1.95803 A9 2.01067 0.00017 -0.00057 0.00138 0.00081 2.01148 A10 2.15077 -0.00008 0.00026 -0.00062 -0.00036 2.15041 A11 2.12172 -0.00009 0.00031 -0.00076 -0.00044 2.12128 A12 1.92476 0.00004 -0.00007 0.00022 0.00015 1.92491 A13 2.21906 -0.00003 0.00002 -0.00014 -0.00013 2.21893 A14 2.13937 -0.00001 0.00005 -0.00008 -0.00003 2.13934 A15 1.93278 0.00002 -0.00001 0.00001 0.00000 1.93278 A16 1.87818 -0.00002 -0.00016 0.00003 -0.00013 1.87805 A17 1.91797 0.00001 0.00029 -0.00006 0.00022 1.91819 A18 1.92697 -0.00002 -0.00035 0.00021 -0.00014 1.92683 A19 1.88662 0.00002 0.00014 0.00009 0.00024 1.88685 A20 1.92164 -0.00001 0.00009 -0.00029 -0.00019 1.92145 A21 1.83248 0.00003 0.00015 -0.00008 0.00006 1.83254 A22 1.94660 0.00002 -0.00029 0.00065 0.00036 1.94696 A23 1.95978 -0.00001 0.00008 -0.00025 -0.00017 1.95961 A24 1.91768 -0.00005 -0.00012 -0.00009 -0.00022 1.91746 A25 1.96315 -0.00002 0.00022 -0.00038 -0.00016 1.96299 A26 1.84621 0.00003 -0.00005 0.00017 0.00012 1.84633 A27 2.09230 0.00008 0.00018 0.00024 0.00042 2.09271 A28 2.11852 -0.00008 -0.00030 -0.00008 -0.00038 2.11814 A29 2.06882 0.00000 0.00011 -0.00019 -0.00008 2.06874 A30 2.07111 0.00002 -0.00000 0.00010 0.00010 2.07121 A31 2.13720 -0.00002 0.00006 -0.00009 -0.00003 2.13716 A32 2.07279 -0.00000 -0.00010 0.00005 -0.00006 2.07274 A33 2.06472 -0.00002 0.00012 -0.00022 -0.00010 2.06462 A34 2.08913 0.00006 -0.00011 0.00029 0.00019 2.08932 A35 2.12782 -0.00004 0.00001 -0.00013 -0.00012 2.12770 A36 2.06813 -0.00000 -0.00024 0.00022 -0.00001 2.06811 A37 2.06571 -0.00001 0.00015 -0.00020 -0.00005 2.06566 A38 2.14772 0.00001 0.00008 -0.00003 0.00006 2.14778 A39 2.09244 0.00001 0.00048 -0.00047 0.00001 2.09245 A40 2.04850 -0.00004 0.00000 -0.00020 -0.00020 2.04831 A41 2.10103 0.00002 0.00039 -0.00030 0.00009 2.10112 A42 2.13241 0.00001 -0.00035 0.00041 0.00006 2.13247 A43 2.22796 0.00017 0.00005 0.00050 0.00055 2.22851 A44 2.04307 -0.00009 -0.00001 -0.00029 -0.00030 2.04278 A45 2.01200 -0.00008 -0.00005 -0.00020 -0.00025 2.01175 A46 1.96740 -0.00007 -0.00003 -0.00017 -0.00020 1.96720 A47 2.19217 0.00014 0.00006 0.00039 0.00045 2.19262 A48 2.12234 -0.00007 -0.00003 -0.00021 -0.00024 2.12209 A49 1.94942 0.00001 -0.00006 0.00012 0.00007 1.94949 A50 2.10171 -0.00001 0.00014 -0.00017 -0.00003 2.10168 A51 2.23202 -0.00000 -0.00009 0.00004 -0.00004 2.23198 A52 1.99711 -0.00004 0.00012 -0.00022 -0.00010 1.99701 A53 2.09643 0.00001 -0.00014 0.00019 0.00005 2.09648 A54 2.18959 0.00002 0.00002 0.00003 0.00005 2.18964 A55 2.12145 0.00002 0.00010 -0.00006 0.00004 2.12150 A56 2.08005 -0.00001 -0.00003 -0.00001 -0.00004 2.08001 A57 2.08168 -0.00000 -0.00007 0.00007 -0.00000 2.08168 A58 2.10463 -0.00000 0.00004 -0.00005 -0.00000 2.10463 A59 2.10578 0.00002 -0.00009 0.00019 0.00010 2.10588 A60 2.07275 -0.00001 0.00005 -0.00015 -0.00010 2.07265 A61 2.08927 -0.00002 0.00008 -0.00014 -0.00006 2.08921 A62 2.10091 -0.00000 0.00004 -0.00008 -0.00004 2.10088 A63 2.09300 0.00002 -0.00013 0.00022 0.00010 2.09310 A64 2.09688 0.00003 -0.00016 0.00026 0.00010 2.09698 A65 2.09198 -0.00002 0.00008 -0.00014 -0.00006 2.09192 A66 2.09432 -0.00001 0.00008 -0.00012 -0.00004 2.09429 A67 2.08909 -0.00002 0.00011 -0.00018 -0.00007 2.08902 A68 2.09252 0.00002 -0.00014 0.00023 0.00009 2.09261 A69 2.10158 -0.00000 0.00003 -0.00005 -0.00002 2.10156 A70 2.10482 0.00001 -0.00000 0.00004 0.00004 2.10486 A71 2.07746 0.00001 -0.00013 0.00016 0.00004 2.07750 A72 2.10090 -0.00002 0.00013 -0.00020 -0.00007 2.10083 A73 3.14086 0.00001 -0.00106 0.00093 -0.00012 3.14074 A74 3.14152 -0.00001 -0.00014 -0.00048 -0.00062 3.14090 D1 -0.00329 -0.00004 -0.00062 -0.00086 -0.00147 -0.00476 D2 3.08433 -0.00003 -0.00038 -0.00087 -0.00124 3.08308 D3 -0.00144 0.00003 0.00070 0.00067 0.00137 -0.00006 D4 3.13232 0.00001 0.00016 0.00021 0.00037 3.13268 D5 -2.85937 0.00005 0.00085 0.00248 0.00332 -2.85605 D6 -0.78333 0.00002 0.00064 0.00265 0.00329 -0.78003 D7 1.28546 0.00006 0.00044 0.00314 0.00358 1.28904 D8 0.00382 -0.00000 0.00011 -0.00033 -0.00022 0.00360 D9 3.13782 0.00001 -0.00016 0.00044 0.00027 3.13810 D10 -0.01229 0.00000 -0.00008 0.00018 0.00011 -0.01218 D11 3.13138 0.00001 -0.00016 0.00060 0.00044 3.13182 D12 -0.01338 -0.00000 0.00005 -0.00019 -0.00015 -0.01353 D13 -3.03412 -0.00001 -0.00004 -0.00024 -0.00028 -3.03440 D14 0.00592 0.00001 -0.00010 0.00033 0.00023 0.00615 D15 -3.12823 -0.00001 0.00017 -0.00043 -0.00025 -3.12848 D16 0.01701 0.00000 0.00002 0.00002 0.00003 0.01704 D17 -3.12655 -0.00001 0.00010 -0.00038 -0.00028 -3.12683 D18 3.02430 -0.00000 0.00008 0.00005 0.00013 3.02443 D19 -0.11926 -0.00001 0.00016 -0.00035 -0.00019 -0.11944 D20 1.75041 -0.00003 -0.00065 0.00001 -0.00064 1.74977 D21 -0.35719 -0.00000 -0.00012 -0.00027 -0.00039 -0.35758 D22 -2.44966 0.00001 -0.00030 0.00009 -0.00021 -2.44986 D23 -1.24421 -0.00003 -0.00070 -0.00010 -0.00080 -1.24502 D24 2.93137 -0.00001 -0.00017 -0.00038 -0.00055 2.93082 D25 0.83890 0.00001 -0.00035 -0.00002 -0.00037 0.83854 D26 0.00729 0.00003 0.00035 0.00080 0.00115 0.00843 D27 -3.08278 0.00001 0.00012 0.00079 0.00091 -3.08187 D28 -0.00856 -0.00000 0.00020 -0.00028 -0.00009 -0.00864 D29 -3.13909 -0.00001 -0.00016 -0.00014 -0.00030 -3.13939 D30 1.20974 0.00004 0.00287 0.00046 0.00333 1.21307 D31 -0.88562 0.00003 0.00319 -0.00021 0.00297 -0.88265 D32 -2.93728 0.00003 0.00319 -0.00012 0.00307 -2.93421 D33 -2.99505 0.00002 0.00244 0.00064 0.00308 -2.99198 D34 1.19277 0.00000 0.00276 -0.00004 0.00272 1.19549 D35 -0.85889 0.00001 0.00276 0.00006 0.00282 -0.85607 D36 -0.89215 0.00000 0.00243 0.00047 0.00290 -0.88924 D37 -2.98751 -0.00001 0.00275 -0.00020 0.00255 -2.98496 D38 1.24402 -0.00000 0.00276 -0.00011 0.00265 1.24667 D39 -0.06661 -0.00000 -0.00054 -0.00056 -0.00109 -0.06770 D40 -3.11637 0.00001 -0.00035 -0.00019 -0.00053 -3.11690 D41 1.95796 0.00001 -0.00060 -0.00033 -0.00093 1.95703 D42 -1.09180 0.00002 -0.00041 0.00004 -0.00037 -1.09217 D43 -2.20211 -0.00002 -0.00044 -0.00074 -0.00118 -2.20329 D44 1.03132 -0.00001 -0.00025 -0.00037 -0.00062 1.03070 D45 0.09064 0.00001 0.00010 0.00085 0.00094 0.09158 D46 -3.03156 0.00000 0.00036 0.00027 0.00063 -3.03093 D47 -1.97193 -0.00001 -0.00030 0.00139 0.00109 -1.97084 D48 1.18906 -0.00001 -0.00004 0.00081 0.00077 1.18983 D49 2.21769 0.00005 -0.00024 0.00161 0.00137 2.21907 D50 -0.90450 0.00004 0.00002 0.00104 0.00105 -0.90345 D51 -3.08106 0.00000 0.00021 -0.00006 0.00014 -3.08092 D52 -0.00970 0.00001 -0.00057 0.00082 0.00026 -0.00945 D53 -0.02870 -0.00001 0.00000 -0.00042 -0.00042 -0.02912 D54 3.04266 0.00000 -0.00077 0.00047 -0.00031 3.04235 D55 0.04811 0.00003 -0.00100 0.00192 0.00092 0.04903 D56 3.13641 0.00001 -0.00018 0.00014 -0.00004 3.13637 D57 -3.00285 0.00003 -0.00081 0.00226 0.00145 -3.00140 D58 0.08545 0.00001 0.00000 0.00049 0.00049 0.08594 D59 3.13764 0.00002 -0.00029 0.00103 0.00074 3.13838 D60 -0.06330 -0.00000 0.00007 -0.00001 0.00006 -0.06323 D61 0.06365 0.00001 0.00046 0.00018 0.00063 0.06428 D62 -3.13729 -0.00001 0.00081 -0.00086 -0.00005 -3.13733 D63 -3.10133 -0.00001 0.00018 -0.00063 -0.00044 -3.10177 D64 0.09963 -0.00001 0.00026 -0.00055 -0.00029 0.09934 D65 0.10041 0.00001 -0.00018 0.00044 0.00026 0.10067 D66 -2.98181 0.00001 -0.00011 0.00052 0.00041 -2.98140 D67 -0.04369 -0.00000 0.00020 -0.00041 -0.00021 -0.04390 D68 3.03556 -0.00001 0.00012 -0.00049 -0.00037 3.03519 D69 3.03815 -0.00002 0.00072 -0.00188 -0.00116 3.03698 D70 -0.04858 -0.00000 -0.00011 -0.00006 -0.00017 -0.04875 D71 0.09415 -0.00001 -0.00022 -0.00012 -0.00034 0.09381 D72 -3.10591 0.00000 0.00004 -0.00013 -0.00009 -3.10600 D73 -3.06655 -0.00000 -0.00047 0.00044 -0.00003 -3.06657 D74 0.01658 0.00001 -0.00021 0.00044 0.00022 0.01681 D75 0.00600 -0.00003 -0.00068 -0.00039 -0.00106 0.00494 D76 3.13585 -0.00002 -0.00030 -0.00054 -0.00084 3.13501 D77 -3.12703 0.00000 -0.00008 0.00012 0.00004 -3.12699 D78 0.00282 0.00001 0.00029 -0.00003 0.00027 0.00309 D79 -3.06286 -0.00001 0.00014 -0.00121 -0.00108 -3.06393 D80 0.07899 -0.00001 0.00010 -0.00114 -0.00104 0.07796 D81 0.09110 -0.00001 -0.00027 -0.00105 -0.00131 0.08979 D82 -3.05024 -0.00001 -0.00030 -0.00097 -0.00128 -3.05151 D83 -3.13838 0.00000 -0.00000 0.00004 0.00004 -3.13834 D84 0.00996 -0.00000 0.00004 -0.00013 -0.00008 0.00988 D85 0.00296 0.00000 0.00004 -0.00004 0.00000 0.00296 D86 -3.13188 -0.00000 0.00008 -0.00020 -0.00012 -3.13200 D87 3.13862 -0.00000 -0.00000 -0.00002 -0.00002 3.13860 D88 -0.00162 0.00000 -0.00003 0.00005 0.00002 -0.00161 D89 -0.00272 -0.00000 -0.00004 0.00006 0.00002 -0.00270 D90 3.14022 0.00000 -0.00007 0.00012 0.00005 3.14027 D91 -0.00108 -0.00000 -0.00001 0.00000 -0.00001 -0.00109 D92 -3.14047 -0.00000 0.00001 -0.00006 -0.00004 -3.14051 D93 3.13389 0.00000 -0.00005 0.00016 0.00011 3.13400 D94 -0.00550 0.00000 -0.00003 0.00011 0.00008 -0.00543 D95 -0.00107 0.00000 -0.00002 0.00002 0.00000 -0.00107 D96 3.14139 0.00000 -0.00000 -0.00000 -0.00001 3.14138 D97 3.13833 0.00000 -0.00004 0.00008 0.00004 3.13837 D98 -0.00239 0.00000 -0.00002 0.00005 0.00003 -0.00237 D99 0.00131 0.00000 0.00002 -0.00000 0.00001 0.00132 D100 -3.14119 0.00000 0.00002 -0.00002 0.00000 -3.14119 D101 -3.14116 0.00000 0.00000 0.00002 0.00002 -3.14113 D102 -0.00047 -0.00000 0.00001 0.00000 0.00001 -0.00046 D103 0.00061 -0.00000 0.00001 -0.00004 -0.00002 0.00058 D104 3.14084 -0.00000 0.00004 -0.00010 -0.00006 3.14078 D105 -3.14008 -0.00000 0.00001 -0.00002 -0.00001 -3.14008 D106 0.00015 -0.00000 0.00004 -0.00008 -0.00005 0.00011 Item Value Threshold Converged? Maximum Force 0.000195 0.000002 NO RMS Force 0.000041 0.000001 NO Maximum Displacement 0.019529 0.000006 NO RMS Displacement 0.003398 0.000004 NO Predicted change in Energy=-1.401652D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230911 5.332901 7.763974 2 9 0 -0.211241 7.363686 1.460223 3 9 0 3.041398 10.097262 4.841055 4 8 0 2.784597 5.890763 5.089998 5 1 0 1.838721 5.707176 5.040521 6 7 0 4.844594 6.244296 1.496780 7 7 0 4.807692 8.242244 2.549717 8 7 0 4.710988 7.230911 3.440760 9 7 0 1.918611 7.706777 8.768069 10 7 0 -0.161420 9.192388 15.908377 11 6 0 4.889507 7.597790 1.404177 12 6 0 4.722210 6.052070 2.793591 13 6 0 4.467451 7.502149 4.832250 14 6 0 2.978796 7.283084 5.179740 15 6 0 2.078213 8.054248 4.164598 16 6 0 1.282872 7.346843 3.264020 17 6 0 0.550643 8.054044 2.327874 18 6 0 0.529014 9.447566 2.309153 19 6 0 1.354385 10.129283 3.175928 20 6 0 2.128385 9.439779 4.060074 21 6 0 2.628084 7.810220 6.506132 22 6 0 2.252033 7.095443 7.626126 23 6 0 1.775218 5.494663 9.378314 24 6 0 1.657402 6.836023 9.749724 25 6 0 1.270118 7.320389 11.080386 26 6 0 1.079838 6.443045 12.150990 27 6 0 0.711501 6.920527 13.394623 28 6 0 0.529052 8.293181 13.583149 29 6 0 0.719494 9.179438 12.518985 30 6 0 1.087346 8.691849 11.279801 31 6 0 0.148230 8.790118 14.866652 32 1 0 4.991359 8.122059 0.468772 33 1 0 4.642044 5.109229 3.305786 34 1 0 1.266379 6.268390 3.229248 35 1 0 -0.178012 9.943186 1.651994 36 1 0 2.647037 8.883641 6.628938 37 1 0 1.604220 4.622416 9.986735 38 1 0 1.223650 5.379746 12.024192 39 1 0 0.566324 6.239361 14.219982 40 1 0 0.577746 10.239589 12.669303 41 1 0 1.236616 9.366475 10.450086 42 1 0 4.751744 8.530516 5.020263 43 1 0 5.061251 6.831243 5.449944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.058716 0.000000 3 F 5.647962 5.429744 0.000000 4 O 2.787100 4.931512 4.221676 0.000000 5 H 2.776886 4.445773 4.556212 0.964797 0.000000 6 N 6.851255 5.178401 5.411195 4.156896 4.677806 7 N 6.503273 5.210427 3.436730 4.009415 4.630925 8 N 5.333236 5.307400 3.600600 2.868269 3.623662 9 N 2.596349 7.619619 4.732495 4.192380 4.230768 10 N 9.324708 14.563508 11.556922 11.688330 11.586956 11 C 7.255679 5.106425 4.634113 4.574917 5.109278 12 C 5.606111 5.276092 4.835371 3.008962 3.671806 13 C 4.278172 5.768873 2.961134 2.344141 3.189910 14 C 3.322771 4.900779 2.835176 1.408661 1.950035 15 C 4.514926 3.610002 2.357801 2.456829 2.516613 16 C 5.020392 2.342293 3.625501 2.776607 2.480611 17 C 6.307068 1.345317 4.085912 4.159287 3.811219 18 C 7.041449 2.368800 3.625563 5.046940 4.813130 19 C 6.695054 3.611558 2.370588 4.865616 4.823517 20 C 5.531350 4.067338 1.369601 3.753248 3.870078 21 C 2.806603 5.807095 2.858998 2.390449 2.682145 22 C 1.768050 6.645151 4.170208 2.857765 2.963691 23 C 1.685205 8.374690 6.585882 4.423279 4.343460 24 C 2.555678 8.513876 6.053607 4.886423 4.846005 25 C 3.983945 9.733644 7.055332 6.342099 6.277398 26 C 4.669400 10.807727 8.404533 7.284836 7.188615 27 C 6.044284 11.978220 9.417197 8.621192 8.516682 28 C 6.747028 12.181024 9.273123 9.110034 9.021040 29 C 6.300028 11.245419 8.073676 8.382713 8.320859 30 C 4.995129 9.993721 6.873933 7.002886 6.957116 31 C 8.169329 13.486892 10.516256 10.532790 10.436242 32 H 8.283686 5.350248 5.178864 5.586073 6.055714 33 H 5.073365 5.660659 5.458900 2.691527 3.350442 34 H 4.729609 2.551957 4.517618 2.431044 1.980718 35 H 8.025830 2.586832 4.534143 6.084329 5.787323 36 H 3.750896 6.098822 2.196570 3.368171 3.642303 37 H 2.416236 9.138483 7.649669 5.194231 5.069195 38 H 4.377925 10.844001 8.783884 7.126061 7.018346 39 H 6.728489 12.832777 10.439045 9.402067 9.282496 40 H 7.132376 11.599000 8.208002 9.012677 8.962764 41 H 4.947073 9.323362 5.937383 6.573231 6.558688 42 H 4.909917 6.218247 2.326390 3.292844 4.056767 43 H 3.951023 6.633290 3.888114 2.489421 3.437420 6 7 8 9 10 6 N 0.000000 7 N 2.258724 0.000000 8 N 2.184106 1.351334 0.000000 9 N 7.973197 6.877603 6.033576 0.000000 10 N 15.538518 14.284559 13.528829 7.584033 0.000000 11 C 1.357401 1.316920 2.077051 7.941348 15.441063 12 C 1.316680 2.205367 1.344850 6.803867 14.342561 13 C 3.584660 2.423523 1.438445 4.693520 12.122868 14 C 4.257285 3.343931 2.455049 3.765582 11.340636 15 C 4.248063 3.176986 2.851900 4.619324 12.009482 16 C 4.126089 3.706255 3.434627 5.552321 12.859696 17 C 4.733278 4.266978 4.384580 6.593030 13.646718 18 C 5.435542 4.451714 4.866519 6.832198 13.619130 19 C 5.485819 3.984769 4.442688 6.120370 12.856543 20 C 4.915218 3.300599 3.454343 5.021207 12.070074 21 C 5.697248 4.537681 3.751078 2.372849 9.904238 22 C 6.709299 5.797971 4.856140 1.337511 8.877929 23 C 8.491265 7.960832 6.847470 2.299220 7.750191 24 C 8.866759 7.983852 7.020210 1.337942 6.840290 25 C 10.284957 9.280978 8.379229 2.432416 5.372446 26 C 11.301552 10.455547 9.469641 3.707387 4.818461 27 C 12.613422 11.667807 10.731804 4.845648 3.498900 28 C 12.996236 11.834103 11.022026 5.045765 2.586891 29 C 12.129324 10.815637 10.106579 4.204281 3.502021 30 C 10.761734 9.500394 8.758749 2.823148 4.820131 31 C 14.397587 13.180199 12.401649 6.442095 1.158833 32 H 2.145771 2.092489 3.115360 8.859603 16.311901 33 H 2.145206 3.227207 2.127089 6.633316 14.091513 34 H 3.975632 4.110810 3.582809 5.759592 13.090022 35 H 6.239587 5.343815 5.870132 7.748282 14.276149 36 H 6.175308 4.660457 4.141966 2.547841 9.700038 37 H 9.230919 8.869872 7.701042 3.331257 7.685569 38 H 11.166247 10.526392 9.447944 4.062066 5.616186 39 H 13.423244 12.577593 11.591076 5.805631 3.478600 40 H 12.609267 11.148446 10.549968 4.840731 3.483474 41 H 10.145303 8.742557 8.109410 2.459450 5.637176 42 H 4.201232 2.487937 2.045840 4.769825 11.963623 43 H 4.002369 3.235203 2.078278 4.653246 11.926026 11 12 13 14 15 11 C 0.000000 12 C 2.085117 0.000000 13 C 3.455281 2.514709 0.000000 14 C 4.243199 3.201343 1.544291 0.000000 15 C 3.966315 3.588746 2.541463 1.560852 0.000000 16 C 4.065687 3.704969 3.553169 2.559337 1.394284 17 C 4.459499 4.650459 4.681653 3.824062 2.388938 18 C 4.822298 5.417285 5.065763 4.350481 2.789987 19 C 4.695173 5.302084 4.397319 3.841201 2.409806 20 C 4.250942 4.450672 3.133990 2.574526 1.390374 21 C 5.584721 4.610793 2.506004 1.469757 2.417580 22 C 6.776524 5.526644 3.588764 2.558944 3.596067 23 C 8.815260 7.235609 5.651975 4.719647 5.816022 24 C 8.981924 7.641689 5.702776 4.778148 5.731910 25 C 10.334696 9.066231 7.021052 6.143174 7.001406 26 C 11.460411 10.048913 8.133977 7.273928 8.208239 27 C 12.715551 11.367581 9.368014 8.529735 9.399287 28 C 12.954710 11.790663 9.628861 8.811289 9.548094 29 C 11.976209 10.972030 8.714722 7.909811 8.538616 30 C 10.638673 9.601897 7.376409 6.540103 7.212106 31 C 14.322695 13.197613 11.000171 10.203897 10.899555 32 H 1.077132 3.124433 4.438323 5.191099 4.706394 33 H 3.141703 1.075974 2.843702 3.317189 3.997990 34 H 4.269104 3.489894 3.786640 2.786825 2.173302 35 H 5.589459 6.360520 6.136206 5.430154 3.869343 36 H 5.829255 5.199425 2.906976 2.184495 2.661659 37 H 9.659517 7.969134 6.561987 5.663551 6.774912 38 H 11.451766 9.894237 8.170120 7.317769 8.346044 39 H 13.593385 12.160135 10.244166 9.414635 10.329104 40 H 12.348014 11.499634 9.167485 8.402351 8.908262 41 H 9.914652 9.041933 6.743447 5.928933 6.475924 42 H 3.736982 3.331911 1.083378 2.173675 2.847238 43 H 4.121326 2.788955 1.088237 2.147974 3.470789 16 17 18 19 20 16 C 0.000000 17 C 1.382990 0.000000 18 C 2.427573 1.393815 0.000000 19 C 2.784752 2.381556 1.377415 0.000000 20 C 2.393528 2.722141 2.371450 1.362427 0.000000 21 C 3.540566 4.672585 4.970074 4.253307 2.981335 22 C 4.475539 5.646691 6.063949 5.460240 4.269418 23 C 6.407618 7.599916 8.194602 7.754121 6.631164 24 C 6.516561 7.602128 7.965897 7.358816 6.274830 25 C 7.816421 8.812625 9.055863 8.389126 7.383306 26 C 8.935117 9.968399 10.304966 9.706465 8.691536 27 C 10.155655 11.125811 11.371319 10.729919 9.771796 28 C 10.389814 11.257836 11.332943 10.600128 9.724275 29 C 9.451464 10.254451 10.215129 9.412652 8.579390 30 C 8.130192 8.990654 9.019722 8.234700 7.332641 31 C 11.746980 12.566809 12.580462 11.828829 11.005689 32 H 4.708211 4.814649 5.005646 4.958349 4.778123 33 H 4.036422 5.134960 6.060649 6.002209 5.063704 34 H 1.079140 2.124457 3.390788 3.862264 3.389843 35 H 3.387301 2.134621 1.085073 2.169158 3.372201 36 H 3.942761 4.856156 4.844025 3.891767 2.679058 37 H 7.260900 8.458384 9.131452 8.762140 7.655524 38 H 8.978507 10.080843 10.555172 10.043255 8.984964 39 H 11.035084 12.029778 12.335389 11.735573 10.765985 40 H 9.865320 10.569886 10.390495 9.525729 8.784247 41 H 7.464623 8.256111 8.172030 7.314993 6.452354 42 H 4.064301 5.012508 5.101230 4.183261 2.937811 43 H 4.395482 5.620334 6.103351 5.457937 4.163880 21 22 23 24 25 21 C 0.000000 22 C 1.380836 0.000000 23 C 3.786636 2.420746 0.000000 24 C 3.523092 2.220485 1.396808 0.000000 25 C 4.796645 3.598148 2.546655 1.468080 0.000000 26 C 6.010879 4.719540 3.011763 2.500818 1.397187 27 C 7.205287 5.973223 4.392645 3.766585 2.414050 28 C 7.397524 6.315803 5.202430 4.253426 2.785557 29 C 6.455376 5.534599 4.955395 3.747008 2.414295 30 C 5.093041 4.153836 3.782965 2.471880 1.397883 31 C 8.775430 7.728074 6.605223 5.681465 4.213615 32 H 6.490919 7.732112 9.829889 9.945111 11.273715 33 H 4.646891 5.321892 6.726280 7.308504 8.758054 34 H 3.869037 4.581273 6.218406 6.556806 7.921305 35 H 5.998865 7.050179 9.126910 8.865464 9.892963 36 H 1.080589 2.085201 4.450203 3.861531 4.914779 37 H 4.829596 3.479655 1.077140 2.226894 2.930316 38 H 6.191012 4.831581 2.705200 2.735340 2.158477 39 H 8.137687 6.859551 5.045568 4.640007 3.394262 40 H 6.934724 6.174344 5.897362 4.612359 3.394962 41 H 4.462386 3.763430 4.053359 2.659089 2.141231 42 H 2.690085 3.885680 6.088408 5.900344 7.093039 43 H 2.827406 3.563323 5.293066 5.484005 6.805426 26 27 28 29 30 26 C 0.000000 27 C 1.382130 0.000000 28 C 2.403633 1.397501 0.000000 29 C 2.784442 2.422702 1.397915 0.000000 30 C 2.411669 2.784118 2.403340 1.381533 0.000000 31 C 3.708297 2.445304 1.428058 2.447336 3.709056 32 H 12.433556 13.668888 13.853821 12.828660 11.508446 33 H 9.628396 10.977914 11.518613 10.809071 9.436946 34 H 8.925401 10.201373 10.575760 9.750512 8.409317 35 H 11.138317 12.158004 12.065444 10.930706 9.790897 36 H 6.237442 7.305794 7.293529 6.204480 4.909170 37 H 2.876398 4.206181 5.250209 5.287861 4.301101 38 H 1.080446 2.124708 3.376525 3.864796 3.397458 39 H 2.141474 1.079945 2.150610 3.400133 3.864043 40 H 3.864517 3.400022 2.150811 1.080096 2.141472 41 H 3.385867 3.863769 3.386546 2.140734 1.079736 42 H 8.287804 9.436394 9.550417 8.538792 7.255043 43 H 7.804253 9.057937 9.424814 8.621845 7.296643 31 32 33 34 35 31 C 0.000000 32 H 15.205300 0.000000 33 H 12.938196 4.153049 0.000000 34 H 11.959872 4.993175 3.569962 0.000000 35 H 13.268881 5.607042 7.023896 4.251838 0.000000 36 H 8.608875 6.635020 5.410136 4.505956 5.820096 37 H 6.580519 10.691672 7.355300 6.963261 10.047630 38 H 4.568013 12.459680 9.368521 8.839827 11.418062 39 H 2.664460 14.567816 11.705057 11.013044 13.123517 40 H 2.667169 13.145983 11.424297 10.264466 11.047178 41 H 4.585066 10.736540 8.986773 7.857449 8.929737 42 H 10.872493 4.576060 3.828403 4.524678 6.135419 43 H 10.800433 5.146180 2.781813 4.432759 7.180424 36 37 38 39 40 36 H 0.000000 37 H 5.524519 0.000000 38 H 6.588784 2.206719 0.000000 39 H 8.303345 4.648883 2.447961 0.000000 40 H 6.527371 6.308918 4.944839 4.290287 0.000000 41 H 4.101657 4.780786 4.286255 4.943708 2.474139 42 H 2.672512 7.060169 8.451616 10.363492 8.879808 43 H 3.380945 6.116572 7.749500 9.872601 9.156297 41 42 43 41 H 0.000000 42 H 6.522110 0.000000 43 H 6.786504 1.779873 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): 0.3357395 0.0584861 0.0557206 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 2822.9052917025 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 = 2822.8700740745 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000134 -0.000561 0.000557 Rot= 1.000000 0.000015 0.000012 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2878. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2468 2416. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3189. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2961 849. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867279 A.U. after 9 cycles NFock= 9 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 0.000031075 0.000020850 -0.000007186 2 9 0.000011044 -0.000003677 -0.000010218 3 9 -0.000015889 0.000008924 -0.000011256 4 8 -0.000029410 -0.000046837 0.000060220 5 1 0.000021750 0.000016212 -0.000015643 6 7 0.000015618 0.000077408 -0.000002668 7 7 0.000016806 -0.000140452 -0.000069190 8 7 0.000027190 -0.000056681 0.000111473 9 7 0.000020572 0.000011525 0.000008014 10 7 0.000014995 0.000012359 0.000009530 11 6 -0.000015239 0.000116908 -0.000183944 12 6 -0.000027290 0.000010132 0.000109998 13 6 -0.000017069 -0.000011845 0.000009628 14 6 -0.000041835 0.000116864 -0.000024083 15 6 0.000024201 -0.000088496 0.000034566 16 6 0.000017860 0.000037440 0.000014315 17 6 -0.000030204 0.000001733 -0.000004009 18 6 0.000003793 0.000006522 0.000006127 19 6 -0.000003786 -0.000006838 0.000029528 20 6 0.000023648 0.000035833 -0.000041197 21 6 -0.000014327 -0.000062106 0.000004291 22 6 -0.000020534 -0.000020353 -0.000019853 23 6 -0.000020432 0.000006742 -0.000055457 24 6 0.000002273 0.000007689 0.000034946 25 6 0.000005532 0.000010813 -0.000002255 26 6 0.000003653 -0.000001614 -0.000034973 27 6 -0.000004342 0.000019223 0.000026660 28 6 0.000016327 -0.000000862 -0.000003057 29 6 -0.000004382 0.000008320 0.000016516 30 6 0.000016620 -0.000029963 -0.000014581 31 6 -0.000023244 -0.000022801 -0.000002624 32 1 0.000004502 0.000003760 -0.000024506 33 1 -0.000006177 -0.000001770 0.000029288 34 1 -0.000009157 -0.000009599 0.000013537 35 1 -0.000005293 -0.000004303 -0.000001579 36 1 -0.000007342 -0.000002529 0.000010857 37 1 0.000002852 -0.000009152 -0.000001598 38 1 -0.000003531 -0.000001604 -0.000000780 39 1 0.000002218 0.000001830 -0.000001044 40 1 0.000004142 -0.000004399 0.000001246 41 1 0.000001917 0.000001687 -0.000003122 42 1 0.000016947 -0.000006129 -0.000006553 43 1 -0.000006053 -0.000000764 0.000010634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183944 RMS 0.000036417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157292 RMS 0.000031744 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 2 4 5 6 7 8 9 DE= -7.53D-07 DEPred=-1.40D-06 R= 5.37D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-02 DXNew= 2.6235D-01 3.6871D-02 Trust test= 5.37D-01 RLast= 1.23D-02 DXMaxT set to 1.56D-01 ITU= 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00511 0.00790 0.01061 0.01211 0.01238 Eigenvalues --- 0.01279 0.01480 0.01630 0.01718 0.01758 Eigenvalues --- 0.01827 0.01846 0.01890 0.02067 0.02101 Eigenvalues --- 0.02123 0.02125 0.02156 0.02184 0.02187 Eigenvalues --- 0.02192 0.02225 0.02226 0.02255 0.02256 Eigenvalues --- 0.02259 0.02263 0.02281 0.02302 0.02354 Eigenvalues --- 0.02373 0.02497 0.02509 0.02558 0.02595 Eigenvalues --- 0.03667 0.05244 0.05529 0.06797 0.06922 Eigenvalues --- 0.07934 0.08063 0.09262 0.12192 0.12750 Eigenvalues --- 0.15779 0.15964 0.15991 0.15994 0.16000 Eigenvalues --- 0.16001 0.16004 0.16007 0.16030 0.16076 Eigenvalues --- 0.16208 0.16859 0.19445 0.22023 0.22109 Eigenvalues --- 0.22630 0.22960 0.23347 0.23511 0.23633 Eigenvalues --- 0.23757 0.24021 0.24882 0.24905 0.24970 Eigenvalues --- 0.24989 0.25105 0.25472 0.25810 0.25928 Eigenvalues --- 0.27738 0.28197 0.29658 0.33681 0.34881 Eigenvalues --- 0.34888 0.35437 0.35529 0.35618 0.35761 Eigenvalues --- 0.35855 0.35883 0.35950 0.35981 0.36040 Eigenvalues --- 0.36305 0.36323 0.36423 0.37247 0.38365 Eigenvalues --- 0.40353 0.41273 0.41975 0.42178 0.42923 Eigenvalues --- 0.44026 0.44323 0.44943 0.46096 0.46318 Eigenvalues --- 0.46898 0.47113 0.47287 0.47354 0.49093 Eigenvalues --- 0.49139 0.50878 0.51945 0.52513 0.52676 Eigenvalues --- 0.53606 0.54227 0.54596 0.56396 0.56969 Eigenvalues --- 0.60846 0.68382 1.28721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-9.09898399D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08562 0.09944 -0.09046 -0.07360 -0.00529 RFO-DIIS coefs: -0.01572 Iteration 1 RMS(Cart)= 0.00212657 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34113 -0.00004 0.00012 -0.00013 -0.00001 3.34112 R2 3.18458 -0.00003 0.00008 -0.00015 -0.00007 3.18451 R3 2.54228 0.00000 -0.00009 0.00006 -0.00003 2.54225 R4 2.58817 -0.00001 -0.00000 0.00006 0.00006 2.58823 R5 1.82320 -0.00002 0.00002 -0.00006 -0.00004 1.82316 R6 2.66198 0.00003 0.00018 -0.00001 0.00017 2.66216 R7 2.56512 0.00000 0.00001 0.00000 0.00001 2.56513 R8 2.48817 0.00013 -0.00011 0.00018 0.00008 2.48824 R9 2.55365 0.00009 -0.00003 0.00011 0.00008 2.55373 R10 2.48862 0.00001 -0.00002 0.00002 0.00000 2.48862 R11 2.54140 -0.00008 0.00006 -0.00011 -0.00005 2.54135 R12 2.71827 0.00003 -0.00006 0.00010 0.00004 2.71831 R13 2.52753 0.00000 -0.00002 0.00005 0.00003 2.52756 R14 2.52834 0.00001 -0.00001 -0.00000 -0.00001 2.52833 R15 2.18988 0.00001 -0.00000 0.00001 0.00001 2.18988 R16 2.03548 0.00002 -0.00002 0.00004 0.00002 2.03551 R17 2.03330 0.00002 -0.00000 0.00001 0.00001 2.03330 R18 2.91829 0.00002 -0.00003 0.00007 0.00004 2.91833 R19 2.04729 -0.00000 0.00001 -0.00002 -0.00001 2.04728 R20 2.05647 0.00000 -0.00001 0.00001 0.00000 2.05647 R21 2.94958 -0.00005 -0.00012 -0.00023 -0.00035 2.94924 R22 2.77744 -0.00005 0.00009 -0.00009 0.00000 2.77744 R23 2.63482 -0.00002 -0.00000 -0.00004 -0.00004 2.63478 R24 2.62743 0.00004 0.00003 0.00002 0.00005 2.62748 R25 2.61347 0.00001 0.00002 0.00000 0.00002 2.61349 R26 2.03928 0.00001 0.00001 0.00001 0.00002 2.03930 R27 2.63393 -0.00000 0.00004 -0.00004 0.00001 2.63394 R28 2.60294 0.00000 -0.00007 0.00010 0.00003 2.60297 R29 2.05049 0.00000 -0.00001 0.00001 0.00000 2.05049 R30 2.57461 -0.00001 -0.00007 0.00003 -0.00004 2.57457 R31 2.60940 -0.00006 -0.00004 -0.00007 -0.00010 2.60930 R32 2.04202 -0.00000 -0.00001 0.00001 -0.00000 2.04202 R33 2.63959 0.00002 -0.00004 0.00008 0.00004 2.63963 R34 2.03550 0.00001 -0.00001 0.00001 0.00001 2.03551 R35 2.77427 -0.00002 0.00003 -0.00003 -0.00000 2.77426 R36 2.64030 -0.00001 0.00000 -0.00001 -0.00001 2.64029 R37 2.64162 -0.00002 0.00003 -0.00005 -0.00002 2.64160 R38 2.61185 0.00002 -0.00003 0.00006 0.00004 2.61188 R39 2.04175 0.00000 0.00000 -0.00001 -0.00001 2.04174 R40 2.64089 -0.00001 0.00002 -0.00003 -0.00001 2.64088 R41 2.04080 -0.00000 0.00000 -0.00001 -0.00001 2.04079 R42 2.64168 0.00000 0.00001 -0.00000 0.00001 2.64168 R43 2.69864 0.00001 -0.00002 0.00001 -0.00001 2.69863 R44 2.61072 0.00002 -0.00003 0.00004 0.00001 2.61073 R45 2.04109 -0.00000 0.00001 -0.00002 -0.00001 2.04108 R46 2.04040 0.00000 -0.00001 0.00001 0.00000 2.04041 A1 1.55302 -0.00001 -0.00004 0.00001 -0.00002 1.55300 A2 1.90340 -0.00002 -0.00009 -0.00004 -0.00013 1.90327 A3 1.78835 0.00009 -0.00009 0.00027 0.00017 1.78852 A4 1.78419 0.00014 -0.00015 0.00044 0.00029 1.78448 A5 1.91570 -0.00007 0.00006 -0.00024 -0.00018 1.91553 A6 2.10465 0.00010 -0.00009 0.00023 0.00014 2.10479 A7 2.25520 -0.00003 0.00002 -0.00001 0.00002 2.25522 A8 1.95803 -0.00003 0.00001 -0.00001 -0.00000 1.95802 A9 2.01148 -0.00015 0.00016 -0.00046 -0.00030 2.01118 A10 2.15041 0.00007 -0.00006 0.00018 0.00012 2.15053 A11 2.12128 0.00008 -0.00009 0.00027 0.00018 2.12145 A12 1.92491 -0.00001 0.00002 -0.00001 0.00001 1.92492 A13 2.21893 0.00003 -0.00003 0.00011 0.00008 2.21901 A14 2.13934 -0.00002 0.00001 -0.00010 -0.00009 2.13925 A15 1.93278 -0.00001 -0.00006 0.00006 -0.00000 1.93277 A16 1.87805 0.00000 0.00012 -0.00012 0.00000 1.87805 A17 1.91819 -0.00000 -0.00008 0.00010 0.00002 1.91821 A18 1.92683 0.00002 0.00006 0.00003 0.00009 1.92692 A19 1.88685 -0.00001 -0.00004 0.00000 -0.00004 1.88681 A20 1.92145 -0.00000 0.00000 -0.00006 -0.00006 1.92139 A21 1.83254 0.00000 -0.00005 -0.00000 -0.00005 1.83249 A22 1.94696 -0.00000 0.00005 -0.00005 0.00000 1.94696 A23 1.95961 -0.00006 -0.00019 -0.00038 -0.00058 1.95903 A24 1.91746 0.00000 0.00008 0.00013 0.00021 1.91767 A25 1.96299 0.00003 0.00009 0.00007 0.00016 1.96314 A26 1.84633 0.00003 0.00004 0.00024 0.00028 1.84661 A27 2.09271 -0.00004 0.00014 -0.00005 0.00009 2.09280 A28 2.11814 0.00006 -0.00013 0.00015 0.00002 2.11816 A29 2.06874 -0.00002 -0.00002 -0.00007 -0.00009 2.06865 A30 2.07121 0.00002 0.00003 0.00003 0.00006 2.07127 A31 2.13716 -0.00002 0.00003 -0.00004 -0.00001 2.13715 A32 2.07274 -0.00001 -0.00008 0.00003 -0.00004 2.07269 A33 2.06462 0.00000 0.00001 -0.00001 -0.00001 2.06461 A34 2.08932 0.00001 0.00000 0.00004 0.00004 2.08936 A35 2.12770 -0.00001 -0.00001 -0.00002 -0.00004 2.12766 A36 2.06811 -0.00000 -0.00006 0.00010 0.00004 2.06815 A37 2.06566 -0.00001 0.00003 -0.00010 -0.00007 2.06559 A38 2.14778 0.00001 0.00003 0.00000 0.00003 2.14781 A39 2.09245 0.00001 0.00011 -0.00019 -0.00008 2.09237 A40 2.04831 0.00002 -0.00004 -0.00002 -0.00006 2.04825 A41 2.10112 -0.00002 0.00007 -0.00008 -0.00001 2.10111 A42 2.13247 -0.00000 -0.00004 0.00014 0.00010 2.13257 A43 2.22851 -0.00016 -0.00007 -0.00028 -0.00035 2.22816 A44 2.04278 0.00009 0.00004 0.00016 0.00020 2.04298 A45 2.01175 0.00007 0.00003 0.00012 0.00015 2.01190 A46 1.96720 0.00004 -0.00000 0.00003 0.00002 1.96722 A47 2.19262 -0.00010 -0.00001 -0.00015 -0.00015 2.19247 A48 2.12209 0.00007 0.00001 0.00013 0.00014 2.12223 A49 1.94949 0.00002 0.00001 0.00005 0.00006 1.94955 A50 2.10168 -0.00002 0.00003 -0.00006 -0.00003 2.10165 A51 2.23198 -0.00000 -0.00004 0.00002 -0.00003 2.23195 A52 1.99701 -0.00001 0.00002 -0.00008 -0.00005 1.99695 A53 2.09648 0.00001 -0.00001 0.00004 0.00003 2.09651 A54 2.18964 0.00000 -0.00002 0.00004 0.00002 2.18966 A55 2.12150 -0.00001 0.00002 0.00001 0.00003 2.12153 A56 2.08001 0.00000 0.00000 -0.00002 -0.00002 2.07999 A57 2.08168 0.00000 -0.00002 0.00001 -0.00001 2.08167 A58 2.10463 0.00000 0.00001 -0.00001 0.00001 2.10464 A59 2.10588 -0.00000 -0.00000 0.00002 0.00002 2.10590 A60 2.07265 -0.00000 -0.00001 -0.00001 -0.00002 2.07263 A61 2.08921 0.00000 0.00001 -0.00001 0.00000 2.08921 A62 2.10088 0.00000 0.00000 0.00000 0.00000 2.10088 A63 2.09310 -0.00000 -0.00001 0.00000 -0.00001 2.09309 A64 2.09698 -0.00000 -0.00002 0.00001 -0.00001 2.09696 A65 2.09192 -0.00000 0.00001 -0.00001 -0.00000 2.09192 A66 2.09429 0.00001 0.00001 0.00000 0.00002 2.09431 A67 2.08902 0.00000 0.00002 -0.00001 0.00001 2.08902 A68 2.09261 -0.00000 -0.00002 0.00001 -0.00001 2.09260 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10486 0.00000 0.00000 0.00001 0.00001 2.10487 A71 2.07750 -0.00000 -0.00003 0.00001 -0.00002 2.07748 A72 2.10083 0.00000 0.00002 -0.00002 0.00001 2.10083 A73 3.14074 0.00002 -0.00051 0.00050 -0.00001 3.14074 A74 3.14090 0.00003 0.00002 0.00083 0.00085 3.14175 D1 -0.00476 0.00002 0.00016 0.00027 0.00043 -0.00433 D2 3.08308 0.00002 0.00012 0.00037 0.00050 3.08358 D3 -0.00006 -0.00002 -0.00019 -0.00026 -0.00045 -0.00051 D4 3.13268 -0.00000 -0.00009 0.00006 -0.00003 3.13265 D5 -2.85605 0.00001 0.00077 0.00063 0.00141 -2.85464 D6 -0.78003 0.00001 0.00086 0.00076 0.00162 -0.77841 D7 1.28904 0.00001 0.00081 0.00077 0.00159 1.29063 D8 0.00360 0.00001 -0.00006 0.00037 0.00031 0.00391 D9 3.13810 -0.00000 0.00004 -0.00007 -0.00002 3.13807 D10 -0.01218 -0.00001 0.00006 -0.00027 -0.00022 -0.01240 D11 3.13182 -0.00001 -0.00006 -0.00005 -0.00011 3.13171 D12 -0.01353 0.00000 -0.00000 0.00011 0.00011 -0.01342 D13 -3.03440 0.00002 -0.00000 0.00024 0.00024 -3.03416 D14 0.00615 -0.00001 0.00004 -0.00031 -0.00027 0.00588 D15 -3.12848 0.00000 -0.00006 0.00012 0.00006 -3.12842 D16 0.01704 -0.00000 -0.00004 0.00011 0.00007 0.01711 D17 -3.12683 -0.00000 0.00008 -0.00011 -0.00003 -3.12686 D18 3.02443 -0.00000 -0.00005 -0.00001 -0.00006 3.02437 D19 -0.11944 -0.00000 0.00007 -0.00023 -0.00016 -0.11960 D20 1.74977 0.00001 0.00012 -0.00029 -0.00017 1.74960 D21 -0.35758 -0.00001 0.00001 -0.00028 -0.00027 -0.35785 D22 -2.44986 -0.00001 -0.00002 -0.00019 -0.00021 -2.45007 D23 -1.24502 0.00002 0.00012 -0.00013 -0.00000 -1.24502 D24 2.93082 -0.00000 0.00001 -0.00012 -0.00011 2.93071 D25 0.83854 0.00000 -0.00002 -0.00003 -0.00005 0.83849 D26 0.00843 -0.00002 -0.00008 -0.00020 -0.00028 0.00815 D27 -3.08187 -0.00001 -0.00005 -0.00030 -0.00034 -3.08221 D28 -0.00864 -0.00000 -0.00007 0.00001 -0.00006 -0.00870 D29 -3.13939 0.00000 0.00002 -0.00003 -0.00001 -3.13940 D30 1.21307 -0.00000 -0.00131 0.00021 -0.00111 1.21197 D31 -0.88265 -0.00000 -0.00138 0.00020 -0.00118 -0.88383 D32 -2.93421 -0.00006 -0.00153 -0.00023 -0.00176 -2.93597 D33 -2.99198 0.00001 -0.00116 0.00011 -0.00105 -2.99303 D34 1.19549 0.00001 -0.00123 0.00010 -0.00113 1.19436 D35 -0.85607 -0.00005 -0.00138 -0.00032 -0.00170 -0.85777 D36 -0.88924 0.00001 -0.00115 0.00005 -0.00110 -0.89034 D37 -2.98496 0.00001 -0.00122 0.00005 -0.00117 -2.98613 D38 1.24667 -0.00005 -0.00137 -0.00038 -0.00175 1.24492 D39 -0.06770 -0.00001 -0.00092 0.00056 -0.00035 -0.06806 D40 -3.11690 -0.00001 -0.00070 0.00014 -0.00056 -3.11746 D41 1.95703 -0.00001 -0.00090 0.00061 -0.00029 1.95674 D42 -1.09217 -0.00001 -0.00069 0.00019 -0.00050 -1.09267 D43 -2.20329 0.00005 -0.00073 0.00091 0.00017 -2.20311 D44 1.03070 0.00004 -0.00052 0.00048 -0.00003 1.03066 D45 0.09158 -0.00001 0.00003 -0.00027 -0.00024 0.09135 D46 -3.03093 -0.00001 0.00005 -0.00035 -0.00029 -3.03122 D47 -1.97084 0.00001 0.00017 -0.00005 0.00012 -1.97072 D48 1.18983 0.00001 0.00019 -0.00013 0.00007 1.18990 D49 2.21907 -0.00003 -0.00000 -0.00039 -0.00039 2.21867 D50 -0.90345 -0.00003 0.00002 -0.00047 -0.00045 -0.90390 D51 -3.08092 -0.00001 0.00013 -0.00035 -0.00022 -3.08114 D52 -0.00945 -0.00000 -0.00012 -0.00004 -0.00016 -0.00961 D53 -0.02912 -0.00000 -0.00008 0.00007 -0.00001 -0.02913 D54 3.04235 0.00000 -0.00033 0.00038 0.00005 3.04240 D55 0.04903 -0.00000 0.00012 -0.00018 -0.00006 0.04897 D56 3.13637 0.00001 -0.00016 0.00066 0.00050 3.13687 D57 -3.00140 -0.00000 0.00033 -0.00060 -0.00027 -3.00168 D58 0.08594 0.00001 0.00004 0.00024 0.00028 0.08622 D59 3.13838 -0.00001 0.00014 -0.00024 -0.00010 3.13828 D60 -0.06323 -0.00000 0.00006 -0.00020 -0.00014 -0.06337 D61 0.06428 -0.00001 0.00038 -0.00053 -0.00015 0.06413 D62 -3.13733 -0.00001 0.00030 -0.00050 -0.00020 -3.13753 D63 -3.10177 0.00001 -0.00009 0.00008 -0.00001 -3.10178 D64 0.09934 0.00001 -0.00004 0.00013 0.00009 0.09943 D65 0.10067 0.00000 -0.00001 0.00005 0.00003 0.10070 D66 -2.98140 0.00000 0.00004 0.00009 0.00013 -2.98127 D67 -0.04390 0.00001 -0.00003 0.00026 0.00023 -0.04367 D68 3.03519 0.00001 -0.00008 0.00020 0.00012 3.03531 D69 3.03698 0.00000 -0.00028 0.00046 0.00017 3.03716 D70 -0.04875 -0.00001 0.00002 -0.00041 -0.00039 -0.04915 D71 0.09381 -0.00002 -0.00005 -0.00056 -0.00061 0.09320 D72 -3.10600 -0.00002 -0.00009 -0.00045 -0.00054 -3.10654 D73 -3.06657 -0.00001 -0.00007 -0.00049 -0.00056 -3.06713 D74 0.01681 -0.00002 -0.00011 -0.00037 -0.00049 0.01632 D75 0.00494 0.00002 0.00019 0.00020 0.00039 0.00533 D76 3.13501 0.00002 0.00010 0.00024 0.00034 3.13535 D77 -3.12699 -0.00000 0.00008 -0.00014 -0.00006 -3.12704 D78 0.00309 -0.00000 -0.00001 -0.00010 -0.00011 0.00298 D79 -3.06393 -0.00001 -0.00036 -0.00072 -0.00108 -3.06501 D80 0.07796 -0.00001 -0.00033 -0.00075 -0.00108 0.07688 D81 0.08979 -0.00001 -0.00027 -0.00076 -0.00103 0.08876 D82 -3.05151 -0.00001 -0.00024 -0.00078 -0.00102 -3.05254 D83 -3.13834 -0.00000 0.00001 -0.00003 -0.00002 -3.13836 D84 0.00988 -0.00000 -0.00000 -0.00009 -0.00009 0.00979 D85 0.00296 -0.00000 -0.00001 -0.00001 -0.00002 0.00293 D86 -3.13200 -0.00000 -0.00003 -0.00007 -0.00010 -3.13210 D87 3.13860 0.00000 -0.00002 0.00003 0.00001 3.13861 D88 -0.00161 0.00000 -0.00002 0.00003 0.00001 -0.00160 D89 -0.00270 0.00000 0.00001 0.00000 0.00001 -0.00269 D90 3.14027 0.00000 0.00000 0.00001 0.00001 3.14029 D91 -0.00109 0.00000 0.00001 0.00001 0.00002 -0.00106 D92 -3.14051 -0.00000 -0.00000 -0.00001 -0.00002 -3.14053 D93 3.13400 0.00000 0.00003 0.00007 0.00010 3.13410 D94 -0.00543 0.00000 0.00001 0.00004 0.00006 -0.00537 D95 -0.00107 -0.00000 -0.00001 -0.00001 -0.00001 -0.00108 D96 3.14138 -0.00000 -0.00002 -0.00002 -0.00004 3.14134 D97 3.13837 0.00000 0.00001 0.00002 0.00003 3.13840 D98 -0.00237 -0.00000 -0.00001 0.00001 0.00000 -0.00236 D99 0.00132 -0.00000 0.00000 -0.00000 0.00000 0.00132 D100 -3.14119 0.00000 0.00000 0.00002 0.00002 -3.14118 D101 -3.14113 0.00000 0.00001 0.00001 0.00003 -3.14110 D102 -0.00046 0.00000 0.00001 0.00003 0.00004 -0.00042 D103 0.00058 -0.00000 -0.00000 0.00000 -0.00000 0.00058 D104 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14077 D105 -3.14008 -0.00000 -0.00000 -0.00001 -0.00002 -3.14010 D106 0.00011 -0.00000 0.00000 -0.00002 -0.00002 0.00009 Item Value Threshold Converged? Maximum Force 0.000157 0.000002 NO RMS Force 0.000032 0.000001 NO Maximum Displacement 0.010160 0.000006 NO RMS Displacement 0.002127 0.000004 NO Predicted change in Energy=-4.541669D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230702 5.334620 7.762669 2 9 0 -0.211075 7.362361 1.460166 3 9 0 3.039641 10.099206 4.840192 4 8 0 2.785025 5.892663 5.090971 5 1 0 1.839261 5.708961 5.040262 6 7 0 4.845994 6.240738 1.499036 7 7 0 4.807748 8.240407 2.548207 8 7 0 4.711484 7.230744 3.441251 9 7 0 1.918699 7.707998 8.768095 10 7 0 -0.159933 9.190028 15.909574 11 6 0 4.889943 7.594085 1.403746 12 6 0 4.723457 6.050774 2.796208 13 6 0 4.467466 7.504377 4.832209 14 6 0 2.978812 7.285198 5.179727 15 6 0 2.077979 8.055284 4.164269 16 6 0 1.283046 7.347125 3.263955 17 6 0 0.550298 8.053527 2.327598 18 6 0 0.527654 9.447032 2.308540 19 6 0 1.352534 10.129611 3.175130 20 6 0 2.127213 9.440837 4.059217 21 6 0 2.627831 7.812374 6.506033 22 6 0 2.251929 7.097227 7.625774 23 6 0 1.774551 5.495569 9.376922 24 6 0 1.657217 6.836746 9.749226 25 6 0 1.270103 7.320400 11.080194 26 6 0 1.078304 6.442364 12.149951 27 6 0 0.710175 6.919228 13.393904 28 6 0 0.529447 8.291942 13.583592 29 6 0 0.721408 9.178886 12.520268 30 6 0 1.089047 8.691910 11.280772 31 6 0 0.148807 8.788220 14.867397 32 1 0 4.991639 8.116683 0.467375 33 1 0 4.643776 5.108848 3.310166 34 1 0 1.267189 6.268638 3.229551 35 1 0 -0.179831 9.941910 1.651314 36 1 0 2.646471 8.885787 6.628949 37 1 0 1.603314 4.622996 9.984815 38 1 0 1.220683 5.378985 12.022258 39 1 0 0.563806 6.237523 14.218601 40 1 0 0.581003 10.239082 12.671482 41 1 0 1.239476 9.367068 10.451698 42 1 0 4.751304 8.533184 5.018460 43 1 0 5.061406 6.834857 5.451275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056597 0.000000 3 F 5.647702 5.429737 0.000000 4 O 2.785078 4.931468 4.221696 0.000000 5 H 2.775763 4.444626 4.555786 0.964774 0.000000 6 N 6.847912 5.180105 5.414241 4.155808 4.675843 7 N 6.501952 5.209931 3.440135 4.008610 4.629306 8 N 5.331437 5.307881 3.602800 2.867626 3.622475 9 N 2.596372 7.619792 4.733160 4.191325 4.230745 10 N 9.324772 14.564628 11.558335 11.687069 11.586913 11 C 7.253457 5.106590 4.637716 4.573963 5.107308 12 C 5.602896 5.277772 4.837655 3.008065 3.670314 13 C 4.277681 5.768846 2.961737 2.344181 3.189713 14 C 3.322050 4.900660 2.835070 1.408753 1.950014 15 C 4.513737 3.609998 2.357812 2.456750 2.515867 16 C 5.018631 2.342283 3.625479 2.776578 2.479561 17 C 6.305253 1.345302 4.085922 4.159275 3.810113 18 C 7.039875 2.368821 3.625558 5.046899 4.812047 19 C 6.693926 3.611599 2.370588 4.865615 4.822631 20 C 5.530578 4.067274 1.369633 3.753235 3.869402 21 C 2.806441 5.807122 2.859058 2.390063 2.682289 22 C 1.768043 6.644653 4.170352 2.856640 2.963520 23 C 1.685168 8.372733 6.586034 4.421326 4.342390 24 C 2.555715 8.513244 6.054201 4.884935 4.845553 25 C 3.983973 9.733477 7.056249 6.340679 6.277058 26 C 4.669407 10.806499 8.405469 7.283150 7.187811 27 C 6.044319 11.977445 9.418315 8.619602 8.516039 28 C 6.747086 12.181542 9.274390 9.108721 9.020859 29 C 6.300087 11.247007 8.074947 8.381661 8.321086 30 C 4.995180 9.995115 6.875054 7.001840 6.957354 31 C 8.169382 13.487640 10.517625 10.531496 10.436094 32 H 8.281544 5.350034 5.182878 5.585073 6.053586 33 H 5.069387 5.663074 5.460577 2.690834 3.349429 34 H 4.727569 2.551905 4.517632 2.431063 1.979691 35 H 8.024117 2.586809 4.534168 6.084243 5.786152 36 H 3.750864 6.099403 2.196956 3.367991 3.642491 37 H 2.416186 9.135961 7.649774 5.192130 5.067899 38 H 4.377922 10.841656 8.784711 7.124168 7.017107 39 H 6.728509 12.831343 10.440158 9.400339 9.281598 40 H 7.132440 11.601574 8.209359 9.011838 8.963300 41 H 4.947125 9.325803 5.938486 6.572489 6.559355 42 H 4.910696 6.217515 2.326800 3.293002 4.056687 43 H 3.950461 6.633722 3.888049 2.489871 3.437847 6 7 8 9 10 6 N 0.000000 7 N 2.258517 0.000000 8 N 2.184125 1.351375 0.000000 9 N 7.972523 6.878740 6.033464 0.000000 10 N 15.537735 14.286559 13.528805 7.584052 0.000000 11 C 1.357408 1.316920 2.077327 7.941971 15.442387 12 C 1.316722 2.205244 1.344825 6.802683 14.340948 13 C 3.584704 2.423674 1.438466 4.693493 12.122799 14 C 4.257317 3.343999 2.455080 3.765499 11.340622 15 C 4.249464 3.177666 2.852712 4.619653 12.010333 16 C 4.127181 3.705910 3.434991 5.552462 12.860410 17 C 4.735580 4.267255 4.385506 6.593324 13.647936 18 C 5.439088 4.453379 4.868203 6.832650 13.620828 19 C 5.489707 3.987559 4.444862 6.120949 12.858322 20 C 4.918021 3.302946 3.456132 5.021926 12.071657 21 C 5.697394 4.538682 3.751372 2.372907 9.904350 22 C 6.708179 5.798341 4.855664 1.337528 8.877964 23 C 8.488235 7.960262 6.846065 2.299193 7.750277 24 C 8.865053 7.984409 7.019568 1.337935 6.840311 25 C 10.283542 9.282033 8.378818 2.432429 5.372469 26 C 11.299475 10.456348 9.469055 3.707431 4.818469 27 C 12.611631 11.668966 10.731394 4.845699 3.498887 28 C 12.995249 11.835803 11.021917 5.045793 2.586889 29 C 12.128994 10.817621 10.106657 4.204263 3.502039 30 C 10.761285 9.502120 8.758718 2.823110 4.820153 31 C 14.396746 13.182119 12.401636 6.442118 1.158837 32 H 2.145857 2.092602 3.115656 8.860696 16.314174 33 H 2.145288 3.227093 2.127020 6.631034 14.088177 34 H 3.975337 4.109460 3.582406 5.759487 13.090232 35 H 6.243458 5.345603 5.871904 7.748726 14.278084 36 H 6.176584 4.662626 4.143050 2.548095 9.700437 37 H 9.227162 8.868889 7.699305 3.331232 7.685674 38 H 11.163498 10.526747 9.447136 4.062155 5.616170 39 H 13.421046 12.578580 11.590556 5.805691 3.478573 40 H 12.609538 11.150819 10.550267 4.840687 3.483496 41 H 10.145495 8.744547 8.109568 2.459345 5.637207 42 H 4.201264 2.488183 2.045855 4.771200 11.965286 43 H 4.002446 3.235385 2.078309 4.651911 11.924145 11 12 13 14 15 11 C 0.000000 12 C 2.085299 0.000000 13 C 3.455559 2.514715 0.000000 14 C 4.243331 3.201368 1.544312 0.000000 15 C 3.967408 3.590015 2.541513 1.560669 0.000000 16 C 4.065842 3.706176 3.553122 2.559226 1.394264 17 C 4.460617 4.652512 4.681756 3.823957 2.388969 18 C 4.825104 5.420070 5.066057 4.350335 2.790018 19 C 4.698932 5.305056 4.397791 3.841077 2.409875 20 C 4.253786 4.452888 3.134355 2.574401 1.390402 21 C 5.585528 4.610606 2.506154 1.469758 2.417685 22 C 6.776401 5.525236 3.588646 2.558679 3.595852 23 C 8.813681 7.232573 5.651683 4.719054 5.815150 24 C 8.981710 7.639637 5.702656 4.777870 5.731808 25 C 10.334978 9.064327 7.020990 6.142999 7.001624 26 C 11.460191 10.046542 8.134104 7.273674 8.208044 27 C 12.715729 11.365378 9.368151 8.529557 9.399344 28 C 12.955677 11.788987 9.628861 8.811235 9.548697 29 C 11.977702 10.970818 8.714539 7.909834 8.539643 30 C 10.639909 9.600644 7.376173 6.540092 7.213037 31 C 14.323904 13.196009 11.000185 10.203869 10.900269 32 H 1.077145 3.124638 4.438631 5.191252 4.707463 33 H 3.141884 1.075977 2.843635 3.317208 3.999287 34 H 4.267871 3.490135 3.786467 2.786797 2.173289 35 H 5.592511 6.363486 6.136532 5.429994 3.869367 36 H 5.831329 5.200103 2.907334 2.184623 2.662248 37 H 9.657331 7.965546 6.561637 5.662878 6.773822 38 H 11.450892 9.891447 8.170416 7.317438 8.345389 39 H 13.593241 12.157658 10.244405 9.414410 10.328919 40 H 12.350095 11.498822 9.167192 8.402459 8.909691 41 H 9.916391 9.041154 6.743011 5.929009 6.477317 42 H 3.737283 3.331897 1.083373 2.173753 2.846875 43 H 4.121688 2.788975 1.088239 2.147962 3.470830 16 17 18 19 20 16 C 0.000000 17 C 1.383000 0.000000 18 C 2.427560 1.393820 0.000000 19 C 2.784771 2.381600 1.377432 0.000000 20 C 2.393468 2.722094 2.371391 1.362405 0.000000 21 C 3.540617 4.672645 4.970090 4.253338 2.981513 22 C 4.475114 5.646302 6.063637 5.460082 4.269472 23 C 6.406106 7.598350 8.193342 7.753365 6.630800 24 C 6.516075 7.601737 7.965759 7.358977 6.275221 25 C 7.816295 8.812691 9.056252 8.389785 7.384105 26 C 8.934284 9.967611 10.304593 9.706617 8.692010 27 C 10.155153 11.125436 11.371385 10.730449 9.772558 28 C 10.390163 11.258539 11.334066 10.601443 9.725561 29 C 9.452519 10.256035 10.217086 9.414553 8.581043 30 C 8.131140 8.992059 9.021437 8.236374 7.334135 31 C 11.747473 12.567718 12.581830 11.830359 11.007123 32 H 4.708157 4.815592 5.008681 4.962550 4.781177 33 H 4.038134 5.137425 6.063462 6.004880 5.065600 34 H 1.079152 2.124448 3.390776 3.862300 3.389813 35 H 3.387260 2.134581 1.085073 2.169191 3.372168 36 H 3.943297 4.856770 4.844617 3.892330 2.679782 37 H 7.259022 8.456380 9.129818 8.761136 7.654984 38 H 8.976933 10.079138 10.553938 10.042784 8.985013 39 H 11.034164 12.028882 12.334983 11.735787 10.766547 40 H 9.867008 10.572301 10.393304 9.528271 8.786300 41 H 7.466306 8.258412 8.174602 7.317288 6.454249 42 H 4.063722 5.011912 5.100785 4.183072 2.937659 43 H 4.395769 5.620730 6.103700 5.458202 4.163946 21 22 23 24 25 21 C 0.000000 22 C 1.380782 0.000000 23 C 3.786513 2.420685 0.000000 24 C 3.523102 2.220491 1.396830 0.000000 25 C 4.796708 3.598167 2.546686 1.468078 0.000000 26 C 6.010972 4.719578 3.011789 2.500832 1.397181 27 C 7.205407 5.973275 4.392704 3.766612 2.414066 28 C 7.397638 6.315844 5.202505 4.253448 2.785582 29 C 6.455450 5.534607 4.955458 3.747003 2.414302 30 C 5.093091 4.153832 3.783009 2.471858 1.397874 31 C 8.775548 7.728110 6.605294 5.681481 4.213634 32 H 6.491963 7.732269 9.828526 9.945319 11.274565 33 H 4.646144 5.319686 6.722168 7.305249 8.754768 34 H 3.869082 4.580726 6.216528 6.555992 7.920782 35 H 5.998848 7.049812 9.125490 8.865267 9.893350 36 H 1.080589 2.085251 4.450302 3.861777 4.915120 37 H 4.829461 3.479597 1.077144 2.226903 2.930336 38 H 6.191138 4.831655 2.705210 2.735380 2.158476 39 H 8.137817 6.859607 5.045617 4.640035 3.394271 40 H 6.934781 6.174335 5.897423 4.612343 3.394962 41 H 4.462385 3.763388 4.053388 2.659042 2.141213 42 H 2.691018 3.886764 6.089693 5.901815 7.094661 43 H 2.826719 3.562365 5.292241 5.482781 6.804003 26 27 28 29 30 26 C 0.000000 27 C 1.382149 0.000000 28 C 2.403645 1.397493 0.000000 29 C 2.784432 2.422688 1.397918 0.000000 30 C 2.411647 2.784110 2.403353 1.381541 0.000000 31 C 3.708304 2.445291 1.428053 2.447346 3.709070 32 H 12.433830 13.669674 13.855577 12.831032 11.510459 33 H 9.624586 10.974173 11.515341 10.806302 9.434246 34 H 8.924091 10.200372 10.575641 9.751146 8.409883 35 H 11.137823 12.158007 12.066678 10.932914 9.792804 36 H 6.237863 7.306245 7.293936 6.204790 4.909442 37 H 2.876378 4.206217 5.250290 5.287949 4.301166 38 H 1.080441 2.124707 3.376520 3.864781 3.397440 39 H 2.141490 1.079940 2.150594 3.400116 3.864030 40 H 3.864501 3.400001 2.150804 1.080091 2.141477 41 H 3.385843 3.863762 3.386561 2.140745 1.079737 42 H 8.289790 9.438413 9.552160 8.540148 7.256299 43 H 7.803295 9.056803 9.423180 8.619787 7.294609 31 32 33 34 35 31 C 0.000000 32 H 15.207387 0.000000 33 H 12.934919 4.153256 0.000000 34 H 11.959871 4.991635 3.571128 0.000000 35 H 13.270412 5.610461 7.026910 4.251779 0.000000 36 H 8.609290 6.637494 5.410067 4.506417 5.820672 37 H 6.580599 10.689633 7.350606 6.960942 10.045779 38 H 4.567999 12.459150 9.364352 8.837722 11.416575 39 H 2.664436 14.568224 11.701026 11.011581 13.122963 40 H 2.667178 13.149088 11.421894 10.265736 11.050397 41 H 4.585087 10.739129 8.984608 7.858781 8.932616 42 H 10.874262 4.576419 3.828304 4.524094 6.135004 43 H 10.798732 5.146572 2.781703 4.433142 7.180811 36 37 38 39 40 36 H 0.000000 37 H 5.524618 0.000000 38 H 6.589258 2.206603 0.000000 39 H 8.303831 4.648894 2.447957 0.000000 40 H 6.527616 6.309019 4.944818 4.290262 0.000000 41 H 4.101790 4.780855 4.286235 4.943697 2.474153 42 H 2.673635 7.061451 8.453842 10.365702 8.880892 43 H 3.380109 6.115858 7.749099 9.871738 9.153914 41 42 43 41 H 0.000000 42 H 6.522912 0.000000 43 H 6.784060 1.779832 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): 0.3357222 0.0584856 0.0557201 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 2822.8887511547 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 = 2822.8535347276 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000537 -0.000240 0.000052 Rot= 1.000000 0.000003 -0.000011 -0.000030 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.33D-15 for 1948. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2125 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1948. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 903 559. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867330 A.U. after 8 cycles NFock= 8 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 -0.000005024 0.000006664 0.000024028 2 9 0.000002864 -0.000006058 -0.000014865 3 9 -0.000010288 -0.000000955 -0.000019843 4 8 0.000002791 -0.000015629 0.000001560 5 1 0.000001463 0.000003909 -0.000017139 6 7 -0.000023083 0.000015216 -0.000011013 7 7 -0.000017173 -0.000021465 -0.000021255 8 7 0.000016490 -0.000019348 0.000008848 9 7 0.000002459 0.000014107 0.000001689 10 7 -0.000012384 0.000006460 -0.000006401 11 6 0.000019719 0.000035765 -0.000027733 12 6 -0.000002396 -0.000001373 0.000046620 13 6 -0.000016263 -0.000005534 0.000004653 14 6 -0.000035489 0.000034097 0.000000135 15 6 0.000017249 -0.000033664 0.000006605 16 6 0.000012757 0.000012140 -0.000003043 17 6 -0.000018721 0.000017932 0.000015325 18 6 -0.000002069 -0.000008510 0.000002799 19 6 -0.000004114 0.000000416 -0.000000970 20 6 0.000022935 0.000019414 0.000014073 21 6 0.000010293 -0.000009156 -0.000005528 22 6 0.000001249 -0.000027712 0.000005985 23 6 0.000010830 -0.000001327 -0.000028326 24 6 -0.000011079 0.000007795 0.000018671 25 6 0.000005355 0.000010091 -0.000005356 26 6 0.000002219 -0.000000525 -0.000015978 27 6 -0.000002650 0.000010992 0.000010093 28 6 -0.000007789 -0.000000759 -0.000018501 29 6 -0.000003433 0.000003781 0.000009656 30 6 0.000014166 -0.000016239 -0.000007201 31 6 0.000030882 -0.000011879 0.000023158 32 1 0.000000726 0.000000989 -0.000008119 33 1 -0.000000232 -0.000005651 0.000009454 34 1 -0.000007428 -0.000004672 0.000002842 35 1 -0.000003127 0.000001126 -0.000002292 36 1 -0.000004182 0.000000652 0.000009675 37 1 0.000002984 -0.000007979 -0.000000554 38 1 -0.000002409 -0.000003897 -0.000000586 39 1 0.000001347 -0.000001621 0.000000221 40 1 0.000002638 -0.000000260 0.000000516 41 1 0.000001319 0.000003020 -0.000000407 42 1 0.000005833 0.000004227 0.000001021 43 1 0.000000768 -0.000004578 -0.000002515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046620 RMS 0.000013324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037417 RMS 0.000008971 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 2 4 5 6 7 8 9 10 DE= -5.01D-07 DEPred=-4.54D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 5.94D-03 DXMaxT set to 1.56D-01 ITU= 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00470 0.00627 0.01010 0.01211 0.01239 Eigenvalues --- 0.01294 0.01489 0.01627 0.01712 0.01816 Eigenvalues --- 0.01845 0.01879 0.01908 0.02065 0.02100 Eigenvalues --- 0.02123 0.02125 0.02148 0.02184 0.02191 Eigenvalues --- 0.02198 0.02225 0.02226 0.02251 0.02256 Eigenvalues --- 0.02259 0.02268 0.02290 0.02308 0.02349 Eigenvalues --- 0.02384 0.02498 0.02529 0.02558 0.02695 Eigenvalues --- 0.03661 0.05230 0.05552 0.06723 0.06939 Eigenvalues --- 0.08141 0.08397 0.09254 0.12199 0.12759 Eigenvalues --- 0.15832 0.15939 0.15993 0.15999 0.16000 Eigenvalues --- 0.16001 0.16006 0.16008 0.16042 0.16086 Eigenvalues --- 0.16218 0.17190 0.19530 0.22034 0.22094 Eigenvalues --- 0.22967 0.23020 0.23287 0.23595 0.23724 Eigenvalues --- 0.23760 0.24026 0.24851 0.24959 0.24990 Eigenvalues --- 0.25042 0.25172 0.25594 0.25846 0.26199 Eigenvalues --- 0.27794 0.28198 0.30756 0.33481 0.34838 Eigenvalues --- 0.34913 0.35411 0.35448 0.35635 0.35789 Eigenvalues --- 0.35869 0.35887 0.35949 0.35987 0.36068 Eigenvalues --- 0.36309 0.36397 0.36647 0.37389 0.38465 Eigenvalues --- 0.40410 0.41313 0.41838 0.42182 0.42927 Eigenvalues --- 0.43978 0.44473 0.44944 0.46097 0.46293 Eigenvalues --- 0.46879 0.47116 0.47287 0.47352 0.49021 Eigenvalues --- 0.49183 0.50708 0.52105 0.52481 0.52940 Eigenvalues --- 0.53964 0.54233 0.54547 0.56479 0.57051 Eigenvalues --- 0.60604 0.67172 1.28750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-2.73966819D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54611 -0.35998 -0.09192 -0.04149 -0.05035 RFO-DIIS coefs: -0.00528 0.00290 Iteration 1 RMS(Cart)= 0.00129654 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34112 -0.00001 0.00006 -0.00006 0.00000 3.34112 R2 3.18451 -0.00002 -0.00004 -0.00006 -0.00009 3.18441 R3 2.54225 0.00001 -0.00006 0.00004 -0.00001 2.54224 R4 2.58823 -0.00002 0.00004 -0.00003 0.00001 2.58824 R5 1.82316 -0.00000 -0.00007 0.00003 -0.00004 1.82312 R6 2.66216 0.00001 0.00026 -0.00008 0.00018 2.66234 R7 2.56513 0.00001 0.00003 0.00001 0.00004 2.56517 R8 2.48824 0.00004 -0.00004 0.00008 0.00003 2.48828 R9 2.55373 0.00002 -0.00001 0.00004 0.00004 2.55376 R10 2.48862 -0.00001 -0.00002 -0.00000 -0.00002 2.48860 R11 2.54135 -0.00003 0.00002 -0.00006 -0.00003 2.54132 R12 2.71831 -0.00000 0.00000 -0.00001 -0.00001 2.71830 R13 2.52756 0.00000 0.00001 0.00002 0.00002 2.52758 R14 2.52833 -0.00000 -0.00000 -0.00002 -0.00002 2.52831 R15 2.18988 -0.00000 0.00001 -0.00001 0.00000 2.18989 R16 2.03551 0.00001 -0.00002 0.00003 0.00001 2.03552 R17 2.03330 0.00001 -0.00003 0.00004 0.00002 2.03332 R18 2.91833 -0.00000 0.00001 -0.00002 -0.00000 2.91832 R19 2.04728 0.00001 -0.00002 0.00003 0.00001 2.04728 R20 2.05647 0.00000 -0.00003 0.00003 -0.00000 2.05647 R21 2.94924 -0.00001 -0.00022 -0.00004 -0.00026 2.94897 R22 2.77744 0.00000 0.00005 -0.00000 0.00005 2.77749 R23 2.63478 0.00000 -0.00004 0.00003 -0.00001 2.63476 R24 2.62748 0.00002 0.00009 -0.00001 0.00008 2.62756 R25 2.61349 0.00000 0.00001 0.00000 0.00002 2.61351 R26 2.03930 0.00001 0.00001 0.00002 0.00002 2.03932 R27 2.63394 -0.00001 0.00006 -0.00007 -0.00001 2.63393 R28 2.60297 0.00000 -0.00001 0.00003 0.00002 2.60299 R29 2.05049 0.00000 -0.00001 0.00002 0.00001 2.05050 R30 2.57457 0.00001 -0.00008 0.00006 -0.00002 2.57455 R31 2.60930 0.00001 -0.00009 0.00005 -0.00004 2.60926 R32 2.04202 0.00000 -0.00002 0.00002 0.00000 2.04202 R33 2.63963 0.00001 0.00001 0.00004 0.00005 2.63967 R34 2.03551 0.00001 -0.00001 0.00003 0.00001 2.03552 R35 2.77426 -0.00002 0.00003 -0.00006 -0.00003 2.77423 R36 2.64029 -0.00001 0.00001 -0.00003 -0.00001 2.64028 R37 2.64160 -0.00001 0.00003 -0.00004 -0.00001 2.64159 R38 2.61188 0.00001 -0.00000 0.00003 0.00003 2.61191 R39 2.04174 0.00000 -0.00003 0.00003 -0.00001 2.04173 R40 2.64088 -0.00001 0.00001 -0.00003 -0.00001 2.64087 R41 2.04079 0.00000 -0.00002 0.00001 -0.00001 2.04079 R42 2.64168 -0.00000 0.00002 -0.00002 0.00000 2.64169 R43 2.69863 0.00001 -0.00004 0.00005 0.00000 2.69863 R44 2.61073 0.00001 -0.00003 0.00004 0.00001 2.61075 R45 2.04108 -0.00000 -0.00002 0.00001 -0.00001 2.04107 R46 2.04041 0.00000 -0.00002 0.00002 0.00000 2.04041 A1 1.55300 -0.00000 -0.00004 0.00002 -0.00002 1.55298 A2 1.90327 -0.00000 -0.00005 -0.00004 -0.00009 1.90318 A3 1.78852 0.00002 -0.00005 0.00012 0.00007 1.78859 A4 1.78448 0.00002 -0.00004 0.00011 0.00008 1.78456 A5 1.91553 -0.00000 0.00000 -0.00002 -0.00002 1.91551 A6 2.10479 0.00002 -0.00004 0.00008 0.00004 2.10483 A7 2.25522 -0.00002 0.00004 -0.00009 -0.00006 2.25516 A8 1.95802 -0.00001 0.00001 -0.00001 0.00000 1.95803 A9 2.01118 -0.00003 0.00006 -0.00016 -0.00010 2.01108 A10 2.15053 0.00001 -0.00003 0.00006 0.00003 2.15056 A11 2.12145 0.00002 -0.00003 0.00010 0.00007 2.12152 A12 1.92492 -0.00001 0.00003 -0.00006 -0.00003 1.92489 A13 2.21901 0.00001 0.00002 0.00006 0.00007 2.21908 A14 2.13925 -0.00000 -0.00005 0.00001 -0.00004 2.13921 A15 1.93277 -0.00001 -0.00004 -0.00005 -0.00009 1.93269 A16 1.87805 0.00001 0.00003 0.00000 0.00004 1.87808 A17 1.91821 0.00000 0.00001 -0.00004 -0.00004 1.91817 A18 1.92692 0.00001 0.00007 0.00003 0.00011 1.92703 A19 1.88681 0.00000 0.00001 0.00001 0.00001 1.88682 A20 1.92139 -0.00000 -0.00008 0.00005 -0.00003 1.92136 A21 1.83249 -0.00000 -0.00007 -0.00006 -0.00013 1.83236 A22 1.94696 -0.00001 0.00009 -0.00012 -0.00003 1.94694 A23 1.95903 0.00001 -0.00051 0.00028 -0.00022 1.95881 A24 1.91767 0.00000 0.00016 -0.00006 0.00010 1.91777 A25 1.96314 -0.00001 0.00011 -0.00011 -0.00000 1.96314 A26 1.84661 0.00002 0.00023 0.00006 0.00028 1.84689 A27 2.09280 -0.00001 0.00011 -0.00003 0.00008 2.09288 A28 2.11816 0.00002 -0.00002 0.00005 0.00003 2.11818 A29 2.06865 -0.00001 -0.00009 -0.00001 -0.00010 2.06854 A30 2.07127 0.00001 0.00007 0.00001 0.00008 2.07134 A31 2.13715 -0.00000 -0.00001 0.00002 0.00001 2.13716 A32 2.07269 -0.00001 -0.00006 -0.00002 -0.00008 2.07261 A33 2.06461 -0.00000 -0.00003 0.00002 -0.00001 2.06460 A34 2.08936 0.00000 0.00007 -0.00001 0.00005 2.08942 A35 2.12766 -0.00000 -0.00004 0.00001 -0.00003 2.12763 A36 2.06815 -0.00000 0.00000 0.00001 0.00001 2.06816 A37 2.06559 -0.00000 -0.00004 -0.00000 -0.00004 2.06555 A38 2.14781 0.00000 0.00003 0.00001 0.00004 2.14785 A39 2.09237 0.00001 -0.00002 -0.00000 -0.00002 2.09235 A40 2.04825 0.00002 -0.00003 0.00003 -0.00000 2.04825 A41 2.10111 -0.00001 -0.00003 -0.00001 -0.00004 2.10106 A42 2.13257 -0.00001 0.00007 -0.00002 0.00005 2.13262 A43 2.22816 0.00002 -0.00019 0.00019 -0.00000 2.22816 A44 2.04298 0.00000 0.00011 -0.00005 0.00007 2.04304 A45 2.01190 -0.00002 0.00008 -0.00014 -0.00006 2.01184 A46 1.96722 0.00001 0.00001 0.00000 0.00001 1.96722 A47 2.19247 0.00002 -0.00005 0.00012 0.00007 2.19253 A48 2.12223 -0.00002 0.00005 -0.00012 -0.00007 2.12216 A49 1.94955 0.00000 0.00006 -0.00001 0.00005 1.94960 A50 2.10165 -0.00001 -0.00002 -0.00003 -0.00005 2.10160 A51 2.23195 0.00000 -0.00003 0.00004 0.00000 2.23195 A52 1.99695 -0.00000 -0.00004 -0.00001 -0.00005 1.99691 A53 2.09651 -0.00001 0.00003 -0.00004 -0.00001 2.09650 A54 2.18966 0.00001 0.00001 0.00005 0.00006 2.18972 A55 2.12153 -0.00000 0.00002 -0.00001 0.00001 2.12154 A56 2.07999 0.00000 -0.00001 -0.00000 -0.00001 2.07998 A57 2.08167 0.00000 -0.00001 0.00001 0.00000 2.08167 A58 2.10464 -0.00000 0.00000 -0.00001 -0.00001 2.10463 A59 2.10590 0.00000 0.00003 -0.00001 0.00003 2.10593 A60 2.07263 0.00000 -0.00004 0.00002 -0.00002 2.07261 A61 2.08921 0.00000 -0.00001 0.00001 0.00000 2.08922 A62 2.10088 -0.00000 -0.00001 0.00000 -0.00001 2.10087 A63 2.09309 0.00000 0.00002 -0.00002 0.00001 2.09310 A64 2.09696 0.00000 0.00002 -0.00001 0.00000 2.09696 A65 2.09192 -0.00000 -0.00002 0.00001 -0.00001 2.09191 A66 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A67 2.08902 -0.00000 -0.00001 0.00000 -0.00001 2.08901 A68 2.09260 0.00000 0.00002 -0.00001 0.00001 2.09261 A69 2.10156 0.00000 -0.00000 0.00001 0.00000 2.10157 A70 2.10487 -0.00000 0.00001 -0.00000 0.00001 2.10488 A71 2.07748 0.00000 -0.00000 0.00001 0.00000 2.07749 A72 2.10083 -0.00000 -0.00001 -0.00000 -0.00002 2.10082 A73 3.14074 0.00002 -0.00014 0.00029 0.00015 3.14088 A74 3.14175 -0.00003 0.00038 -0.00203 -0.00165 3.14010 D1 -0.00433 0.00000 0.00022 0.00007 0.00029 -0.00404 D2 3.08358 0.00000 0.00024 0.00010 0.00034 3.08392 D3 -0.00051 -0.00000 -0.00027 -0.00000 -0.00027 -0.00078 D4 3.13265 0.00000 -0.00005 0.00008 0.00003 3.13268 D5 -2.85464 0.00001 0.00152 0.00022 0.00174 -2.85290 D6 -0.77841 0.00000 0.00172 0.00005 0.00177 -0.77664 D7 1.29063 0.00002 0.00173 0.00024 0.00196 1.29259 D8 0.00391 -0.00001 0.00016 -0.00054 -0.00039 0.00352 D9 3.13807 -0.00000 0.00005 -0.00010 -0.00006 3.13802 D10 -0.01240 0.00001 -0.00010 0.00035 0.00025 -0.01214 D11 3.13171 0.00000 -0.00001 0.00011 0.00011 3.13181 D12 -0.01342 -0.00000 0.00007 -0.00024 -0.00017 -0.01358 D13 -3.03416 0.00000 0.00009 0.00002 0.00012 -3.03405 D14 0.00588 0.00001 -0.00014 0.00049 0.00035 0.00623 D15 -3.12842 0.00000 -0.00003 0.00006 0.00002 -3.12840 D16 0.01711 -0.00000 0.00002 -0.00008 -0.00006 0.01705 D17 -3.12686 0.00000 -0.00007 0.00014 0.00007 -3.12678 D18 3.02437 -0.00001 -0.00001 -0.00036 -0.00037 3.02400 D19 -0.11960 -0.00000 -0.00010 -0.00013 -0.00023 -0.11983 D20 1.74960 -0.00000 -0.00011 -0.00017 -0.00028 1.74933 D21 -0.35785 -0.00000 -0.00019 -0.00018 -0.00037 -0.35823 D22 -2.45007 -0.00001 -0.00012 -0.00022 -0.00034 -2.45041 D23 -1.24502 0.00001 -0.00008 0.00014 0.00006 -1.24496 D24 2.93071 0.00000 -0.00016 0.00013 -0.00004 2.93067 D25 0.83849 0.00000 -0.00009 0.00009 -0.00000 0.83848 D26 0.00815 -0.00000 -0.00011 -0.00012 -0.00023 0.00792 D27 -3.08221 -0.00000 -0.00012 -0.00016 -0.00028 -3.08250 D28 -0.00870 0.00000 -0.00010 0.00012 0.00002 -0.00868 D29 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D30 1.21197 -0.00001 -0.00018 -0.00011 -0.00028 1.21168 D31 -0.88383 0.00001 -0.00032 0.00010 -0.00023 -0.88405 D32 -2.93597 -0.00001 -0.00078 0.00014 -0.00064 -2.93661 D33 -2.99303 -0.00001 -0.00012 -0.00011 -0.00023 -2.99325 D34 1.19436 0.00001 -0.00026 0.00009 -0.00017 1.19420 D35 -0.85777 -0.00001 -0.00072 0.00013 -0.00059 -0.85836 D36 -0.89034 -0.00000 -0.00016 -0.00003 -0.00019 -0.89053 D37 -2.98613 0.00001 -0.00031 0.00017 -0.00014 -2.98627 D38 1.24492 -0.00000 -0.00077 0.00021 -0.00055 1.24436 D39 -0.06806 0.00001 -0.00093 0.00062 -0.00031 -0.06837 D40 -3.11746 0.00001 -0.00089 0.00048 -0.00041 -3.11787 D41 1.95674 0.00000 -0.00087 0.00044 -0.00043 1.95631 D42 -1.09267 0.00000 -0.00083 0.00030 -0.00052 -1.09319 D43 -2.20311 -0.00000 -0.00051 0.00030 -0.00021 -2.20332 D44 1.03066 -0.00000 -0.00047 0.00017 -0.00030 1.03036 D45 0.09135 -0.00000 -0.00003 0.00007 0.00005 0.09139 D46 -3.03122 -0.00000 -0.00011 -0.00001 -0.00012 -3.03134 D47 -1.97072 0.00001 0.00034 0.00003 0.00037 -1.97035 D48 1.18990 0.00000 0.00025 -0.00005 0.00020 1.19010 D49 2.21867 0.00000 -0.00007 0.00013 0.00007 2.21874 D50 -0.90390 -0.00000 -0.00015 0.00005 -0.00010 -0.90400 D51 -3.08114 -0.00000 -0.00007 -0.00018 -0.00025 -3.08138 D52 -0.00961 -0.00000 -0.00008 -0.00006 -0.00014 -0.00975 D53 -0.02913 -0.00000 -0.00010 -0.00004 -0.00015 -0.02927 D54 3.04240 0.00000 -0.00011 0.00008 -0.00004 3.04236 D55 0.04897 0.00001 0.00020 0.00006 0.00027 0.04924 D56 3.13687 0.00000 0.00021 0.00015 0.00036 3.13723 D57 -3.00168 0.00001 0.00023 -0.00007 0.00016 -3.00152 D58 0.08622 0.00000 0.00024 0.00002 0.00026 0.08647 D59 3.13828 -0.00001 0.00010 -0.00035 -0.00025 3.13804 D60 -0.06337 0.00000 -0.00004 0.00004 0.00001 -0.06336 D61 0.06413 -0.00001 0.00011 -0.00047 -0.00036 0.06377 D62 -3.13753 -0.00000 -0.00003 -0.00007 -0.00010 -3.13763 D63 -3.10178 0.00001 -0.00008 0.00038 0.00030 -3.10149 D64 0.09943 0.00000 -0.00001 0.00023 0.00022 0.09965 D65 0.10070 0.00000 0.00006 -0.00002 0.00004 0.10074 D66 -2.98127 -0.00000 0.00013 -0.00017 -0.00004 -2.98131 D67 -0.04367 -0.00000 0.00006 -0.00001 0.00006 -0.04361 D68 3.03531 0.00000 -0.00001 0.00015 0.00014 3.03545 D69 3.03716 -0.00000 -0.00021 0.00010 -0.00011 3.03704 D70 -0.04915 -0.00000 -0.00022 0.00001 -0.00021 -0.04936 D71 0.09320 -0.00000 -0.00038 -0.00010 -0.00048 0.09272 D72 -3.10654 -0.00000 -0.00036 -0.00006 -0.00042 -3.10696 D73 -3.06713 -0.00000 -0.00030 -0.00002 -0.00031 -3.06745 D74 0.01632 -0.00000 -0.00028 0.00002 -0.00026 0.01606 D75 0.00533 0.00000 0.00027 -0.00006 0.00021 0.00554 D76 3.13535 0.00000 0.00017 0.00006 0.00023 3.13558 D77 -3.12704 -0.00000 0.00004 -0.00016 -0.00012 -3.12716 D78 0.00298 -0.00000 -0.00007 -0.00003 -0.00010 0.00288 D79 -3.06501 -0.00001 -0.00096 -0.00057 -0.00153 -3.06654 D80 0.07688 -0.00001 -0.00092 -0.00056 -0.00149 0.07539 D81 0.08876 -0.00001 -0.00085 -0.00070 -0.00155 0.08721 D82 -3.05254 -0.00001 -0.00082 -0.00069 -0.00151 -3.05404 D83 -3.13836 -0.00000 0.00001 -0.00000 0.00000 -3.13836 D84 0.00979 -0.00000 -0.00007 -0.00006 -0.00012 0.00966 D85 0.00293 -0.00000 -0.00002 -0.00001 -0.00004 0.00290 D86 -3.13210 -0.00000 -0.00010 -0.00007 -0.00016 -3.13226 D87 3.13861 -0.00000 -0.00001 -0.00000 -0.00001 3.13860 D88 -0.00160 -0.00000 -0.00000 -0.00000 -0.00001 -0.00160 D89 -0.00269 0.00000 0.00002 0.00001 0.00003 -0.00267 D90 3.14029 0.00000 0.00003 0.00000 0.00003 3.14032 D91 -0.00106 -0.00000 0.00002 -0.00002 0.00000 -0.00106 D92 -3.14053 -0.00000 -0.00002 -0.00000 -0.00002 -3.14055 D93 3.13410 0.00000 0.00009 0.00004 0.00013 3.13422 D94 -0.00537 0.00000 0.00005 0.00005 0.00011 -0.00527 D95 -0.00108 0.00000 -0.00001 0.00005 0.00004 -0.00104 D96 3.14134 0.00000 -0.00003 0.00009 0.00006 3.14140 D97 3.13840 0.00000 0.00003 0.00003 0.00006 3.13846 D98 -0.00236 0.00000 0.00000 0.00008 0.00008 -0.00228 D99 0.00132 -0.00000 0.00000 -0.00005 -0.00005 0.00127 D100 -3.14118 -0.00000 0.00000 -0.00001 -0.00000 -3.14118 D101 -3.14110 -0.00000 0.00003 -0.00010 -0.00007 -3.14118 D102 -0.00042 -0.00000 0.00003 -0.00005 -0.00002 -0.00044 D103 0.00058 0.00000 -0.00001 0.00003 0.00002 0.00060 D104 3.14077 0.00000 -0.00002 0.00003 0.00001 3.14078 D105 -3.14010 -0.00000 -0.00001 -0.00002 -0.00003 -3.14013 D106 0.00009 -0.00000 -0.00002 -0.00002 -0.00004 0.00005 Item Value Threshold Converged? Maximum Force 0.000037 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.007383 0.000006 NO RMS Displacement 0.001297 0.000004 NO Predicted change in Energy=-1.364708D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230710 5.334929 7.762462 2 9 0 -0.210017 7.361236 1.459141 3 9 0 3.038084 10.099971 4.840091 4 8 0 2.785323 5.893222 5.091175 5 1 0 1.839705 5.709366 5.038721 6 7 0 4.846165 6.240096 1.499977 7 7 0 4.807433 8.240278 2.548017 8 7 0 4.711603 7.231082 3.441664 9 7 0 1.918749 7.708198 8.768200 10 7 0 -0.160314 9.189633 15.909618 11 6 0 4.889941 7.593414 1.403897 12 6 0 4.723906 6.050771 2.797287 13 6 0 4.467300 7.505360 4.832440 14 6 0 2.978628 7.285935 5.179712 15 6 0 2.077780 8.055414 4.164020 16 6 0 1.283516 7.346883 3.263421 17 6 0 0.550447 8.052871 2.326987 18 6 0 0.526835 9.446357 2.308115 19 6 0 1.351102 10.129407 3.174932 20 6 0 2.126156 9.441044 4.058993 21 6 0 2.627380 7.812906 6.506056 22 6 0 2.251806 7.097553 7.625747 23 6 0 1.774386 5.495698 9.376633 24 6 0 1.657226 6.836840 9.749211 25 6 0 1.270289 7.320357 11.080262 26 6 0 1.076693 6.442051 12.149464 27 6 0 0.708755 6.918829 13.393522 28 6 0 0.530043 8.291711 13.583858 29 6 0 0.723762 9.178921 12.521073 30 6 0 1.091201 8.692025 11.281479 31 6 0 0.149684 8.787890 14.867786 32 1 0 4.991441 8.115514 0.467221 33 1 0 4.644527 5.109122 3.311817 34 1 0 1.268306 6.268380 3.228880 35 1 0 -0.180856 9.940790 1.650771 36 1 0 2.645653 8.886311 6.629124 37 1 0 1.603188 4.623021 9.984399 38 1 0 1.217381 5.378511 12.021263 39 1 0 0.560976 6.236908 14.217784 40 1 0 0.584910 10.239247 12.672781 41 1 0 1.242987 9.367394 10.452822 42 1 0 4.750927 8.534305 5.018271 43 1 0 5.061287 6.836254 5.451907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056552 0.000000 3 F 5.647807 5.429700 0.000000 4 O 2.784791 4.931410 4.221808 0.000000 5 H 2.777022 4.443358 4.555544 0.964754 0.000000 6 N 6.846798 5.179151 5.415178 4.155008 4.673670 7 N 6.501614 5.208951 3.441316 4.008148 4.627800 8 N 5.330996 5.307512 3.603718 2.867282 3.621327 9 N 2.596389 7.620655 4.733237 4.191134 4.232091 10 N 9.324800 14.565774 11.558239 11.686822 11.588301 11 C 7.252834 5.105539 4.638925 4.573410 5.105440 12 C 5.601912 5.277457 4.838498 3.007465 3.668678 13 C 4.277632 5.768641 2.962216 2.344138 3.189421 14 C 3.322108 4.900590 2.835079 1.408849 1.950025 15 C 4.513669 3.610024 2.357852 2.456687 2.515099 16 C 5.018616 2.342280 3.625450 2.776552 2.478406 17 C 6.305147 1.345296 4.085908 4.159266 3.808898 18 C 7.039668 2.368847 3.625532 5.046877 4.810919 19 C 6.693740 3.611620 2.370554 4.865618 4.821743 20 C 5.530532 4.067252 1.369639 3.753257 3.868765 21 C 2.806470 5.807425 2.859157 2.389984 2.682981 22 C 1.768044 6.645084 4.170447 2.856415 2.964725 23 C 1.685119 8.372860 6.586082 4.420992 4.343662 24 C 2.555738 8.513922 6.054276 4.884703 4.846980 25 C 3.983985 9.734421 7.056280 6.340442 6.278514 26 C 4.669397 10.806643 8.405615 7.282861 7.188997 27 C 6.044330 11.977868 9.418419 8.619337 8.517309 28 C 6.747109 12.182867 9.274348 9.108496 9.022366 29 C 6.300123 11.249100 8.074770 8.381481 8.322784 30 C 4.995204 9.997124 6.874892 7.001658 6.959062 31 C 8.169409 13.489125 10.517561 10.531278 10.437624 32 H 8.280931 5.348645 5.184174 5.584487 6.051579 33 H 5.068110 5.663129 5.461213 2.690272 3.348062 34 H 4.727675 2.551814 4.517654 2.431096 1.978513 35 H 8.023863 2.586826 4.534167 6.084193 5.784965 36 H 3.750859 6.099953 2.197183 3.367993 3.643064 37 H 2.416114 9.135949 7.649825 5.191772 5.069104 38 H 4.377913 10.840991 8.785008 7.123867 7.018023 39 H 6.728504 12.831272 10.440328 9.400044 9.282707 40 H 7.132477 11.604335 8.209050 9.011687 8.965110 41 H 4.947162 9.328569 5.938164 6.572361 6.561230 42 H 4.911017 6.217272 2.327421 3.293058 4.056589 43 H 3.950292 6.633584 3.888382 2.489869 3.437906 6 7 8 9 10 6 N 0.000000 7 N 2.258455 0.000000 8 N 2.184104 1.351394 0.000000 9 N 7.971961 6.878829 6.033213 0.000000 10 N 15.537128 14.286783 13.528539 7.583996 0.000000 11 C 1.357430 1.316909 2.077398 7.941921 15.442439 12 C 1.316740 2.205233 1.344807 6.802042 14.340198 13 C 3.584654 2.423713 1.438461 4.693236 12.122518 14 C 4.256986 3.343818 2.455000 3.765487 11.340542 15 C 4.249289 3.177522 2.852778 4.619992 12.010603 16 C 4.126400 3.705124 3.434670 5.553077 12.861052 17 C 4.735324 4.266838 4.385551 6.593957 13.648636 18 C 5.439652 4.453729 4.868743 6.833105 13.621268 19 C 5.490691 3.988490 4.445717 6.121203 12.858451 20 C 4.918646 3.303655 3.456814 5.022191 12.071804 21 C 5.697154 4.538871 3.751400 2.372850 9.904221 22 C 6.707533 5.798310 4.855408 1.337540 8.877929 23 C 8.487147 7.960031 6.845631 2.299172 7.750362 24 C 8.864271 7.984400 7.019245 1.337925 6.840299 25 C 10.282787 9.282071 8.378472 2.432396 5.372475 26 C 11.298729 10.456569 9.468945 3.707443 4.818521 27 C 12.610918 11.669206 10.731252 4.845698 3.498938 28 C 12.994546 11.835899 11.021546 5.045746 2.586893 29 C 12.128291 10.817544 10.106068 4.204173 3.501991 30 C 10.760553 9.501990 8.758103 2.822999 4.820121 31 C 14.396059 13.182231 12.401251 6.442071 1.158839 32 H 2.145900 2.092638 3.115741 8.860790 16.314470 33 H 2.145350 3.227084 2.126987 6.630021 14.086932 34 H 3.973787 4.108208 3.581670 5.760227 13.091057 35 H 6.244102 5.346009 5.872475 7.749232 14.278633 36 H 6.176800 4.663270 4.143409 2.547937 9.700155 37 H 9.225901 8.868569 7.698806 3.331222 7.685837 38 H 11.162789 10.527135 9.447281 4.062238 5.616226 39 H 13.420338 12.578925 11.590550 5.805705 3.478670 40 H 12.608848 11.150625 10.549511 4.840567 3.483412 41 H 10.144769 8.744233 8.108728 2.459174 5.637151 42 H 4.201293 2.488333 2.045880 4.771337 11.965416 43 H 4.002429 3.235476 2.078280 4.651197 11.923389 11 12 13 14 15 11 C 0.000000 12 C 2.085389 0.000000 13 C 3.455616 2.514662 0.000000 14 C 4.243164 3.201184 1.544310 0.000000 15 C 3.967363 3.590060 2.541486 1.560530 0.000000 16 C 4.065083 3.705869 3.552945 2.559158 1.394257 17 C 4.460314 4.652671 4.681752 3.823911 2.389026 18 C 4.825733 5.420765 5.066257 4.350262 2.790079 19 C 4.700128 5.306005 4.398141 3.841004 2.409938 20 C 4.254618 4.453555 3.134653 2.574337 1.390446 21 C 5.585640 4.610370 2.506168 1.469783 2.417851 22 C 6.776212 5.524587 3.588494 2.558680 3.596017 23 C 8.813150 7.231567 5.651568 4.719035 5.815112 24 C 8.981487 7.638827 5.702462 4.777877 5.732029 25 C 10.334818 9.063498 7.020711 6.142971 7.001910 26 C 11.460091 10.045819 8.134229 7.273715 8.208071 27 C 12.715678 11.364645 9.368180 8.529581 9.399455 28 C 12.955607 11.788147 9.628481 8.811176 9.549066 29 C 11.977582 10.969890 8.713780 7.909702 8.540255 30 C 10.639736 9.599702 7.375386 6.539956 7.213656 31 C 14.323865 13.195161 10.999767 10.203802 10.900674 32 H 1.077151 3.124732 4.438710 5.191069 4.707372 33 H 3.141988 1.075986 2.843530 3.317042 3.999384 34 H 4.266441 3.489240 3.786171 2.786820 2.173299 35 H 5.593219 6.364231 6.136749 5.429918 3.869431 36 H 5.831930 5.200231 2.907490 2.184689 2.662631 37 H 9.656655 7.964417 6.561532 5.662859 6.773727 38 H 11.450849 9.890874 8.170963 7.317587 8.345200 39 H 13.593224 12.156989 10.244659 9.414470 10.328884 40 H 12.349958 11.497826 9.166135 8.402262 8.910488 41 H 9.916165 9.040133 6.741814 5.928795 6.478210 42 H 3.737418 3.331883 1.083376 2.173830 2.846892 43 H 4.121775 2.788874 1.088238 2.147970 3.470780 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427544 1.393814 0.000000 19 C 2.784751 2.381609 1.377442 0.000000 20 C 2.393426 2.722082 2.371378 1.362394 0.000000 21 C 3.540880 4.672885 4.970228 4.253404 2.981639 22 C 4.475449 5.646602 6.063796 5.460143 4.269598 23 C 6.406185 7.598334 8.193171 7.753163 6.630746 24 C 6.516539 7.602178 7.966008 7.359066 6.275377 25 C 7.816897 8.813317 9.056664 8.389966 7.384310 26 C 8.934386 9.967583 10.304384 9.706395 8.692010 27 C 10.155419 11.125615 11.371356 10.730331 9.772616 28 C 10.390950 11.259423 11.334708 10.601745 9.725821 29 C 9.453772 10.257554 10.218357 9.415271 8.581504 30 C 8.132383 8.993545 9.022682 8.237094 7.334607 31 C 11.748335 12.568711 12.582574 11.830719 11.007409 32 H 4.707253 4.815089 5.009266 4.963822 4.782020 33 H 4.038107 5.137805 6.064191 6.005718 5.066163 34 H 1.079163 2.124416 3.390742 3.862292 3.389807 35 H 3.387238 2.134552 1.085076 2.169225 3.372178 36 H 3.943756 4.857252 4.845014 3.892633 2.680145 37 H 7.259006 8.456246 9.129537 8.760861 7.654886 38 H 8.976562 10.078491 10.553173 10.042234 8.984864 39 H 11.034137 12.028669 12.334584 11.735435 10.766490 40 H 9.868631 10.574350 10.395112 9.529336 8.786917 41 H 7.468039 8.260556 8.176513 7.318472 6.454956 42 H 4.063546 5.011868 5.100955 4.183427 2.937995 43 H 4.395653 5.620762 6.103878 5.458475 4.164148 21 22 23 24 25 21 C 0.000000 22 C 1.380759 0.000000 23 C 3.786459 2.420634 0.000000 24 C 3.523061 2.220495 1.396855 0.000000 25 C 4.796630 3.598151 2.546733 1.468062 0.000000 26 C 6.010984 4.719596 3.011802 2.500818 1.397174 27 C 7.205393 5.973288 4.392752 3.766606 2.414067 28 C 7.397524 6.315818 5.202578 4.253435 2.785585 29 C 6.455245 5.534548 4.955547 3.746987 2.414308 30 C 5.092874 4.153760 3.783080 2.471830 1.397867 31 C 8.775426 7.728084 6.605373 5.681469 4.213638 32 H 6.492140 7.732163 9.828047 9.945217 11.274568 33 H 4.645696 5.318737 6.720799 7.304041 8.753501 34 H 3.869435 4.581183 6.216753 6.556609 7.921543 35 H 5.998989 7.049977 9.125282 8.865539 9.893825 36 H 1.080591 2.085192 4.450187 3.861640 4.914922 37 H 4.829411 3.479548 1.077151 2.226932 2.930420 38 H 6.191275 4.831738 2.705190 2.735398 2.158483 39 H 8.137847 6.859633 5.045642 4.640024 3.394265 40 H 6.934502 6.174248 5.897517 4.612320 3.394964 41 H 4.462056 3.763276 4.053468 2.659017 2.141211 42 H 2.691351 3.887004 6.090013 5.902048 7.094804 43 H 2.826478 3.561888 5.291907 5.482194 6.803264 26 27 28 29 30 26 C 0.000000 27 C 1.382164 0.000000 28 C 2.403654 1.397487 0.000000 29 C 2.784440 2.422686 1.397920 0.000000 30 C 2.411636 2.784100 2.403352 1.381547 0.000000 31 C 3.708312 2.445282 1.428054 2.447353 3.709076 32 H 12.433846 13.669774 13.855731 12.831183 11.510535 33 H 9.623416 10.972972 11.514021 10.804909 9.432859 34 H 8.924331 10.200790 10.576600 9.752570 8.411288 35 H 11.137556 12.157954 12.067452 10.934452 9.794288 36 H 6.237803 7.306136 7.293673 6.204381 4.909019 37 H 2.876382 4.206289 5.250431 5.288131 4.301319 38 H 1.080438 2.124706 3.376517 3.864787 3.397437 39 H 2.141494 1.079937 2.150590 3.400113 3.864017 40 H 3.864506 3.399997 2.150806 1.080087 2.141482 41 H 3.385835 3.863753 3.386557 2.140742 1.079738 42 H 8.290443 9.438948 9.552172 8.539650 7.255773 43 H 7.803182 9.056522 9.422269 8.618312 7.293105 31 32 33 34 35 31 C 0.000000 32 H 15.207596 0.000000 33 H 12.933575 4.153369 0.000000 34 H 11.960910 4.990030 3.570661 0.000000 35 H 13.271320 5.611156 7.027689 4.251717 0.000000 36 H 8.609012 6.638215 5.409915 4.506917 5.821089 37 H 6.580750 10.688988 7.349108 6.961062 10.045439 38 H 4.567990 12.459157 9.363351 8.837446 11.415628 39 H 2.664427 14.568328 11.699889 11.011690 13.122457 40 H 2.667191 13.149276 11.420434 10.267525 11.052609 41 H 4.585089 10.739197 8.983168 7.860653 8.934888 42 H 10.874222 4.576602 3.828209 4.523824 6.135205 43 H 10.797755 5.146696 2.781486 4.432949 7.181005 36 37 38 39 40 36 H 0.000000 37 H 5.524513 0.000000 38 H 6.589368 2.206451 0.000000 39 H 8.303793 4.648912 2.447942 0.000000 40 H 6.527088 6.309222 4.944820 4.290260 0.000000 41 H 4.101168 4.781030 4.286240 4.943685 2.474148 42 H 2.674124 7.061787 8.454992 10.366522 8.879980 43 H 3.379920 6.115582 7.749649 9.871809 9.152012 41 42 43 41 H 0.000000 42 H 6.521812 0.000000 43 H 6.781979 1.779815 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): 0.3357361 0.0584843 0.0557201 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 2822.8887826413 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 = 2822.8535659173 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.001463 -0.000810 0.000410 Rot= 1.000000 0.000014 -0.000004 -0.000056 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1920 48. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1690 217. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867335 A.U. after 8 cycles NFock= 8 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 -0.000024632 0.000015047 -0.000004567 2 9 -0.000009253 -0.000005211 -0.000008511 3 9 -0.000005812 -0.000011602 -0.000011939 4 8 0.000013997 0.000019244 -0.000003146 5 1 -0.000013651 -0.000004655 0.000005045 6 7 0.000029026 -0.000001527 -0.000013021 7 7 0.000019163 0.000007507 0.000006304 8 7 0.000010626 0.000007911 -0.000011914 9 7 -0.000012917 0.000007937 0.000003281 10 7 0.000047371 0.000004422 0.000004905 11 6 -0.000039924 -0.000010422 0.000009000 12 6 -0.000022847 0.000002517 0.000007491 13 6 -0.000003329 0.000008959 -0.000000020 14 6 -0.000031462 -0.000043146 0.000022411 15 6 0.000001661 0.000028425 -0.000008666 16 6 0.000000323 -0.000008251 -0.000003847 17 6 0.000009488 0.000023460 0.000015454 18 6 -0.000006854 -0.000014821 -0.000003213 19 6 -0.000009540 0.000003812 -0.000011235 20 6 0.000024501 -0.000008199 0.000026780 21 6 0.000019675 0.000003176 -0.000015830 22 6 0.000019925 -0.000027322 0.000005365 23 6 0.000026098 -0.000006995 0.000003022 24 6 -0.000014377 0.000007383 -0.000000376 25 6 0.000004333 0.000004922 -0.000003268 26 6 -0.000007583 0.000001695 0.000000284 27 6 0.000007468 0.000004030 -0.000002083 28 6 0.000041710 0.000001908 -0.000001395 29 6 0.000006178 -0.000002624 0.000006229 30 6 0.000003743 -0.000002887 -0.000001490 31 6 -0.000084201 -0.000009063 -0.000005934 32 1 -0.000000200 -0.000000814 -0.000001751 33 1 0.000001235 -0.000002337 -0.000003826 34 1 -0.000005048 0.000000487 -0.000005565 35 1 -0.000000885 0.000005112 -0.000000327 36 1 -0.000001230 0.000003962 0.000003280 37 1 0.000004184 -0.000004065 -0.000000682 38 1 -0.000002264 -0.000003414 -0.000000834 39 1 0.000002731 -0.000002382 0.000002606 40 1 0.000003647 0.000002219 0.000001309 41 1 0.000000385 0.000001448 0.000000558 42 1 -0.000001672 0.000008975 0.000002169 43 1 0.000000212 -0.000004823 -0.000002056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084201 RMS 0.000014852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077701 RMS 0.000007905 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 2 4 5 6 7 8 9 10 11 DE= -5.14D-08 DEPred=-1.36D-07 R= 3.76D-01 Trust test= 3.76D-01 RLast= 5.27D-03 DXMaxT set to 1.56D-01 ITU= 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00301 0.00540 0.00995 0.01210 0.01239 Eigenvalues --- 0.01352 0.01493 0.01630 0.01706 0.01824 Eigenvalues --- 0.01847 0.01886 0.02060 0.02098 0.02120 Eigenvalues --- 0.02122 0.02134 0.02182 0.02190 0.02196 Eigenvalues --- 0.02222 0.02225 0.02239 0.02255 0.02257 Eigenvalues --- 0.02259 0.02283 0.02294 0.02349 0.02383 Eigenvalues --- 0.02424 0.02515 0.02545 0.02563 0.03662 Eigenvalues --- 0.04519 0.05300 0.05581 0.06707 0.07341 Eigenvalues --- 0.08161 0.08312 0.09268 0.12212 0.12764 Eigenvalues --- 0.15790 0.15893 0.15993 0.16000 0.16001 Eigenvalues --- 0.16002 0.16007 0.16014 0.16075 0.16089 Eigenvalues --- 0.16249 0.17240 0.19524 0.22033 0.22294 Eigenvalues --- 0.22897 0.22988 0.23320 0.23602 0.23761 Eigenvalues --- 0.23786 0.24012 0.24797 0.24961 0.24999 Eigenvalues --- 0.25072 0.25164 0.25626 0.25853 0.26360 Eigenvalues --- 0.27731 0.28195 0.30103 0.33603 0.34786 Eigenvalues --- 0.34904 0.35388 0.35453 0.35653 0.35797 Eigenvalues --- 0.35874 0.35896 0.35948 0.35994 0.36077 Eigenvalues --- 0.36311 0.36401 0.36720 0.37216 0.38391 Eigenvalues --- 0.40420 0.41322 0.42091 0.42197 0.42933 Eigenvalues --- 0.43928 0.44750 0.44968 0.46105 0.46321 Eigenvalues --- 0.46892 0.47123 0.47298 0.47353 0.49040 Eigenvalues --- 0.49166 0.50567 0.52168 0.52503 0.53053 Eigenvalues --- 0.54173 0.54499 0.54579 0.56604 0.57048 Eigenvalues --- 0.60625 0.67041 1.28801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.30791527D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.64300 0.88900 -0.40918 -0.15575 0.01317 RFO-DIIS coefs: 0.01028 0.00283 0.00665 Iteration 1 RMS(Cart)= 0.00042294 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34112 -0.00001 -0.00002 -0.00001 -0.00003 3.34109 R2 3.18441 -0.00000 -0.00005 0.00002 -0.00002 3.18439 R3 2.54224 0.00001 0.00001 0.00001 0.00002 2.54226 R4 2.58824 -0.00002 0.00003 -0.00006 -0.00003 2.58822 R5 1.82312 0.00001 -0.00006 0.00006 -0.00000 1.82312 R6 2.66234 -0.00001 0.00006 -0.00006 0.00000 2.66234 R7 2.56517 -0.00000 0.00001 -0.00000 0.00001 2.56518 R8 2.48828 0.00000 0.00001 -0.00001 0.00001 2.48829 R9 2.55376 -0.00001 -0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48859 R11 2.54132 0.00000 -0.00001 -0.00000 -0.00001 2.54131 R12 2.71830 0.00000 0.00004 -0.00004 -0.00000 2.71830 R13 2.52758 0.00001 0.00001 -0.00001 0.00000 2.52759 R14 2.52831 -0.00000 0.00001 -0.00001 -0.00000 2.52831 R15 2.18989 -0.00001 0.00001 -0.00001 -0.00000 2.18989 R16 2.03552 0.00000 -0.00001 0.00001 0.00000 2.03552 R17 2.03332 0.00000 -0.00003 0.00003 0.00000 2.03332 R18 2.91832 0.00001 0.00003 -0.00002 0.00001 2.91833 R19 2.04728 0.00001 -0.00002 0.00003 0.00001 2.04729 R20 2.05647 0.00000 -0.00002 0.00002 0.00000 2.05647 R21 2.94897 0.00001 -0.00007 0.00007 0.00000 2.94898 R22 2.77749 -0.00001 -0.00002 0.00000 -0.00002 2.77747 R23 2.63476 0.00001 -0.00003 0.00004 0.00001 2.63477 R24 2.62756 -0.00002 0.00001 -0.00001 0.00000 2.62756 R25 2.61351 0.00000 -0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 -0.00001 0.00001 0.00000 2.03932 R27 2.63393 -0.00001 0.00003 -0.00005 -0.00002 2.63391 R28 2.60299 0.00000 0.00003 -0.00003 0.00000 2.60299 R29 2.05050 0.00000 -0.00001 0.00001 0.00000 2.05050 R30 2.57455 0.00002 -0.00002 0.00004 0.00001 2.57457 R31 2.60926 0.00000 -0.00004 0.00004 0.00001 2.60926 R32 2.04202 0.00000 -0.00001 0.00002 0.00001 2.04203 R33 2.63967 0.00001 0.00001 0.00000 0.00002 2.63969 R34 2.03552 0.00000 -0.00001 0.00002 0.00000 2.03552 R35 2.77423 -0.00000 0.00002 -0.00004 -0.00001 2.77422 R36 2.64028 0.00000 0.00001 -0.00001 -0.00000 2.64027 R37 2.64159 -0.00000 0.00000 -0.00001 -0.00000 2.64158 R38 2.61191 -0.00000 0.00001 -0.00001 0.00000 2.61191 R39 2.04173 0.00000 -0.00003 0.00003 0.00000 2.04173 R40 2.64087 -0.00000 0.00000 -0.00001 -0.00000 2.64086 R41 2.04079 0.00000 -0.00002 0.00002 0.00000 2.04079 R42 2.64169 -0.00000 0.00001 -0.00001 -0.00000 2.64168 R43 2.69863 0.00001 -0.00002 0.00003 0.00001 2.69864 R44 2.61075 0.00000 -0.00001 0.00001 0.00001 2.61075 R45 2.04107 0.00000 -0.00002 0.00002 0.00000 2.04107 R46 2.04041 0.00000 -0.00001 0.00001 0.00000 2.04041 A1 1.55298 0.00000 0.00001 -0.00001 0.00000 1.55298 A2 1.90318 0.00000 0.00003 -0.00002 0.00001 1.90319 A3 1.78859 -0.00001 -0.00002 0.00000 -0.00001 1.78858 A4 1.78456 -0.00001 0.00004 -0.00006 -0.00002 1.78453 A5 1.91551 0.00000 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A61 2.08922 0.00000 -0.00002 0.00001 -0.00000 2.08922 A62 2.10087 -0.00000 -0.00000 -0.00000 -0.00000 2.10086 A63 2.09310 0.00000 0.00002 -0.00001 0.00001 2.09310 A64 2.09696 0.00000 0.00002 -0.00002 0.00001 2.09697 A65 2.09191 -0.00000 -0.00001 0.00001 -0.00000 2.09191 A66 2.09431 -0.00000 -0.00001 0.00000 -0.00000 2.09431 A67 2.08901 -0.00000 -0.00002 0.00001 -0.00001 2.08900 A68 2.09261 0.00000 0.00002 -0.00001 0.00001 2.09261 A69 2.10157 -0.00000 -0.00000 0.00000 0.00000 2.10157 A70 2.10488 -0.00000 0.00001 -0.00001 0.00000 2.10488 A71 2.07749 0.00000 0.00001 0.00000 0.00001 2.07750 A72 2.10082 -0.00000 -0.00002 0.00001 -0.00001 2.10081 A73 3.14088 0.00001 -0.00000 0.00007 0.00007 3.14095 A74 3.14010 0.00008 0.00095 0.00033 0.00129 3.14139 D1 -0.00404 -0.00001 -0.00007 -0.00013 -0.00019 -0.00423 D2 3.08392 -0.00001 -0.00003 -0.00005 -0.00008 3.08385 D3 -0.00078 0.00001 0.00004 0.00017 0.00021 -0.00057 D4 3.13268 0.00000 0.00003 0.00008 0.00011 3.13279 D5 -2.85290 -0.00000 0.00036 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0.00016 0.00001 -1.24495 D24 2.93067 0.00000 -0.00013 0.00013 0.00000 2.93067 D25 0.83848 0.00000 -0.00006 0.00006 0.00000 0.83849 D26 0.00792 0.00001 0.00008 0.00004 0.00012 0.00804 D27 -3.08250 0.00000 0.00004 -0.00003 0.00001 -3.08249 D28 -0.00868 0.00000 -0.00005 0.00009 0.00004 -0.00864 D29 -3.13940 -0.00000 -0.00004 -0.00001 -0.00005 -3.13944 D30 1.21168 0.00000 0.00034 -0.00014 0.00020 1.21189 D31 -0.88405 0.00000 0.00023 -0.00005 0.00018 -0.88388 D32 -2.93661 0.00000 0.00010 0.00011 0.00021 -2.93640 D33 -2.99325 0.00000 0.00030 -0.00008 0.00021 -2.99304 D34 1.19420 -0.00000 0.00018 0.00000 0.00019 1.19438 D35 -0.85836 0.00000 0.00005 0.00017 0.00022 -0.85814 D36 -0.89053 0.00000 0.00023 -0.00001 0.00022 -0.89031 D37 -2.98627 -0.00000 0.00012 0.00008 0.00020 -2.98607 D38 1.24436 0.00000 -0.00001 0.00024 0.00023 1.24459 D39 -0.06837 0.00000 -0.00004 0.00012 0.00008 -0.06829 D40 -3.11787 0.00000 -0.00010 0.00020 0.00010 -3.11778 D41 1.95631 0.00001 0.00005 0.00003 0.00008 1.95639 D42 -1.09319 0.00001 -0.00001 0.00011 0.00010 -1.09309 D43 -2.20332 -0.00001 0.00016 -0.00018 -0.00002 -2.20334 D44 1.03036 -0.00001 0.00010 -0.00009 0.00000 1.03037 D45 0.09139 -0.00000 -0.00003 -0.00002 -0.00005 0.09134 D46 -3.03134 -0.00000 -0.00007 -0.00001 -0.00007 -3.03142 D47 -1.97035 -0.00001 0.00007 -0.00010 -0.00003 -1.97038 D48 1.19010 -0.00001 0.00004 -0.00009 -0.00005 1.19005 D49 2.21874 0.00001 -0.00004 0.00009 0.00004 2.21878 D50 -0.90400 0.00001 -0.00008 0.00010 0.00002 -0.90398 D51 -3.08138 0.00000 -0.00005 0.00000 -0.00005 -3.08143 D52 -0.00975 0.00000 0.00006 -0.00005 0.00000 -0.00974 D53 -0.02927 -0.00000 0.00001 -0.00008 -0.00007 -0.02935 D54 3.04236 -0.00000 0.00012 -0.00013 -0.00002 3.04235 D55 0.04924 0.00000 0.00003 0.00009 0.00011 0.04935 D56 3.13723 -0.00000 0.00018 -0.00014 0.00004 3.13727 D57 -3.00152 0.00001 -0.00003 0.00017 0.00013 -3.00138 D58 0.08647 0.00000 0.00012 -0.00006 0.00006 0.08653 D59 3.13804 0.00000 0.00012 -0.00017 -0.00006 3.13798 D60 -0.06336 0.00000 -0.00009 0.00011 0.00003 -0.06334 D61 0.06377 -0.00000 0.00001 -0.00012 -0.00011 0.06366 D62 -3.13763 0.00000 -0.00019 0.00016 -0.00003 -3.13766 D63 -3.10149 0.00000 -0.00015 0.00026 0.00011 -3.10137 D64 0.09965 -0.00000 -0.00007 0.00012 0.00005 0.09970 D65 0.10074 0.00000 0.00005 -0.00002 0.00003 0.10077 D66 -2.98131 -0.00000 0.00013 -0.00017 -0.00003 -2.98134 D67 -0.04361 -0.00000 0.00006 -0.00010 -0.00004 -0.04365 D68 3.03545 0.00000 -0.00002 0.00004 0.00002 3.03547 D69 3.03704 -0.00000 0.00000 -0.00008 -0.00008 3.03697 D70 -0.04936 0.00000 -0.00015 0.00015 -0.00001 -0.04936 D71 0.09272 -0.00001 -0.00018 0.00003 -0.00014 0.09257 D72 -3.10696 0.00000 -0.00014 0.00012 -0.00002 -3.10697 D73 -3.06745 -0.00001 -0.00014 0.00002 -0.00012 -3.06756 D74 0.01606 0.00000 -0.00010 0.00011 0.00001 0.01607 D75 0.00554 -0.00001 -0.00000 -0.00019 -0.00019 0.00535 D76 3.13558 -0.00001 -0.00002 -0.00008 -0.00010 3.13548 D77 -3.12716 -0.00000 0.00001 -0.00009 -0.00008 -3.12725 D78 0.00288 0.00000 -0.00001 0.00001 0.00001 0.00289 D79 -3.06654 -0.00001 -0.00012 -0.00036 -0.00048 -3.06702 D80 0.07539 -0.00001 -0.00013 -0.00034 -0.00046 0.07492 D81 0.08721 -0.00001 -0.00010 -0.00047 -0.00057 0.08664 D82 -3.05404 -0.00001 -0.00011 -0.00045 -0.00056 -3.05461 D83 -3.13836 -0.00000 -0.00001 -0.00000 -0.00001 -3.13837 D84 0.00966 -0.00000 -0.00002 -0.00003 -0.00005 0.00961 D85 0.00290 -0.00000 0.00000 -0.00002 -0.00002 0.00288 D86 -3.13226 -0.00000 -0.00001 -0.00005 -0.00006 -3.13233 D87 3.13860 0.00000 0.00001 0.00000 0.00001 3.13861 D88 -0.00160 0.00000 0.00002 -0.00001 0.00001 -0.00160 D89 -0.00267 0.00000 0.00000 0.00002 0.00002 -0.00265 D90 3.14032 0.00000 0.00001 0.00001 0.00002 3.14033 D91 -0.00106 0.00000 0.00001 0.00001 0.00002 -0.00104 D92 -3.14055 -0.00000 -0.00001 -0.00001 -0.00001 -3.14056 D93 3.13422 0.00000 0.00002 0.00004 0.00006 3.13429 D94 -0.00527 0.00000 0.00000 0.00002 0.00003 -0.00524 D95 -0.00104 -0.00000 -0.00002 -0.00001 -0.00002 -0.00106 D96 3.14140 -0.00000 -0.00004 -0.00003 -0.00007 3.14134 D97 3.13846 -0.00000 -0.00000 0.00001 0.00001 3.13847 D98 -0.00228 -0.00000 -0.00002 -0.00001 -0.00003 -0.00231 D99 0.00127 0.00000 0.00002 0.00000 0.00002 0.00129 D100 -3.14118 0.00000 0.00001 -0.00000 0.00000 -3.14118 D101 -3.14118 0.00000 0.00004 0.00003 0.00007 -3.14111 D102 -0.00044 0.00000 0.00003 0.00002 0.00004 -0.00040 D103 0.00060 -0.00000 -0.00001 -0.00001 -0.00002 0.00058 D104 3.14078 -0.00000 -0.00002 -0.00000 -0.00002 3.14076 D105 -3.14013 0.00000 0.00000 -0.00000 -0.00000 -3.14013 D106 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00005 Item Value Threshold Converged? Maximum Force 0.000078 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.002127 0.000006 NO RMS Displacement 0.000423 0.000004 NO Predicted change in Energy=-9.495618D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230478 5.334734 7.762539 2 9 0 -0.209834 7.360922 1.458904 3 9 0 3.038056 10.099734 4.839970 4 8 0 2.785420 5.892991 5.091159 5 1 0 1.839834 5.709020 5.038535 6 7 0 4.846263 6.240763 1.499898 7 7 0 4.807309 8.240761 2.548318 8 7 0 4.711630 7.231375 3.441765 9 7 0 1.918609 7.708053 8.768183 10 7 0 -0.159188 9.190085 15.909804 11 6 0 4.889774 7.594111 1.404076 12 6 0 4.724036 6.051184 2.797179 13 6 0 4.467235 7.505342 4.832586 14 6 0 2.978555 7.285728 5.179733 15 6 0 2.077750 8.055163 4.163968 16 6 0 1.283567 7.346619 3.263300 17 6 0 0.550496 8.052590 2.326853 18 6 0 0.526818 9.446067 2.308002 19 6 0 1.351055 10.129132 3.174839 20 6 0 2.126108 9.440794 4.058931 21 6 0 2.627249 7.812671 6.506061 22 6 0 2.251693 7.097336 7.625773 23 6 0 1.774384 5.495581 9.376754 24 6 0 1.657116 6.836746 9.749248 25 6 0 1.270214 7.320347 11.080271 26 6 0 1.076103 6.442050 12.149385 27 6 0 0.708218 6.918905 13.393431 28 6 0 0.530054 8.291846 13.583829 29 6 0 0.724292 9.179049 12.521135 30 6 0 1.091674 8.692075 11.281552 31 6 0 0.149671 8.788097 14.867729 32 1 0 4.991189 8.116394 0.467491 33 1 0 4.644820 5.109430 3.311546 34 1 0 1.268370 6.268115 3.228732 35 1 0 -0.180851 9.940486 1.650622 36 1 0 2.645471 8.886079 6.629140 37 1 0 1.603302 4.622917 9.984576 38 1 0 1.216306 5.378452 12.021123 39 1 0 0.560027 6.236986 14.217623 40 1 0 0.585865 10.239424 12.672893 41 1 0 1.243839 9.367442 10.452962 42 1 0 4.750784 8.534270 5.018657 43 1 0 5.061244 6.836137 5.451926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056654 0.000000 3 F 5.647903 5.429686 0.000000 4 O 2.784938 4.931496 4.221801 0.000000 5 H 2.777209 4.443385 4.555604 0.964753 0.000000 6 N 6.847181 5.178857 5.414550 4.155138 4.673683 7 N 6.501780 5.208902 3.440596 4.008254 4.627829 8 N 5.331271 5.307479 3.603236 2.867413 3.621388 9 N 2.596387 7.620783 4.733303 4.191219 4.232330 10 N 9.324814 14.566293 11.558159 11.686942 11.588718 11 C 7.253046 5.105231 4.638143 4.573477 5.105388 12 C 5.602314 5.277259 4.838003 3.007590 3.668702 13 C 4.277761 5.768671 2.962005 2.344149 3.189424 14 C 3.322180 4.900617 2.835068 1.408851 1.950033 15 C 4.513731 3.610039 2.357845 2.456719 2.515126 16 C 5.018712 2.342284 3.625433 2.776629 2.478431 17 C 6.305216 1.345304 4.085892 4.159344 3.808927 18 C 7.039708 2.368851 3.625529 5.046939 4.810960 19 C 6.693775 3.611619 2.370549 4.865653 4.821790 20 C 5.530581 4.067264 1.369625 3.753277 3.868813 21 C 2.806481 5.807487 2.859244 2.390007 2.683096 22 C 1.768027 6.645214 4.170546 2.856498 2.964937 23 C 1.685107 8.373110 6.586160 4.421137 4.343960 24 C 2.555738 8.514109 6.054345 4.884827 4.847264 25 C 3.983982 9.734623 7.056317 6.340556 6.278807 26 C 4.669384 10.806681 8.405680 7.282979 7.189215 27 C 6.044321 11.977944 9.418467 8.619454 8.517551 28 C 6.747101 12.183098 9.274352 9.108602 9.022670 29 C 6.300126 11.249495 8.074742 8.381584 8.323151 30 C 4.995204 9.997515 6.874873 7.001757 6.959427 31 C 8.169406 13.489353 10.517562 10.531388 10.437932 32 H 8.281115 5.348297 5.183332 5.584554 6.051522 33 H 5.068644 5.662965 5.460852 2.690420 3.348126 34 H 4.727817 2.551785 4.517652 2.431213 1.978520 35 H 8.023901 2.586842 4.534167 6.084265 5.785018 36 H 3.750848 6.100017 2.197318 3.368018 3.643183 37 H 2.416088 9.136258 7.649903 5.191918 5.069408 38 H 4.377899 10.840873 8.785114 7.123992 7.018162 39 H 6.728490 12.831244 10.440394 9.400162 9.282905 40 H 7.132482 11.604846 8.208985 9.011781 8.965513 41 H 4.947177 9.329113 5.938109 6.572458 6.561652 42 H 4.910994 6.217421 2.327239 3.293063 4.056608 43 H 3.950491 6.633542 3.888295 2.489789 3.437843 6 7 8 9 10 6 N 0.000000 7 N 2.258472 0.000000 8 N 2.184099 1.351393 0.000000 9 N 7.971955 6.878596 6.033151 0.000000 10 N 15.537002 14.286239 13.528245 7.583957 0.000000 11 C 1.357434 1.316907 2.077376 7.941717 15.441997 12 C 1.316745 2.205247 1.344803 6.802097 14.340136 13 C 3.584638 2.423711 1.438461 4.693134 12.122166 14 C 4.256931 3.343766 2.455002 3.765477 11.340478 15 C 4.248998 3.177304 2.852636 4.620022 12.010687 16 C 4.126174 3.705057 3.434640 5.553165 12.861336 17 C 4.734996 4.266721 4.385483 6.594025 13.648959 18 C 5.439174 4.453438 4.868566 6.833133 13.621496 19 C 5.490112 3.988003 4.445415 6.121212 12.858537 20 C 4.918139 3.303160 3.456494 5.022200 12.071810 21 C 5.697068 4.538684 3.751327 2.372828 9.904135 22 C 6.707597 5.798202 4.855428 1.337542 8.877900 23 C 8.487438 7.960037 6.845765 2.299172 7.750406 24 C 8.864402 7.984257 7.019268 1.337925 6.840293 25 C 10.282858 9.281833 8.378427 2.432382 5.372476 26 C 11.298947 10.456469 9.469041 3.707440 4.818546 27 C 12.611083 11.669033 10.731291 4.845691 3.498969 28 C 12.994537 11.835541 11.021418 5.045726 2.586898 29 C 12.128142 10.817046 10.105803 4.204149 3.501962 30 C 10.760419 9.501526 8.757853 2.822967 4.820102 31 C 14.396034 13.181846 12.401109 6.442057 1.158839 32 H 2.145894 2.092634 3.115721 8.860529 16.313927 33 H 2.145358 3.227097 2.126987 6.630231 14.087098 34 H 3.973781 4.108331 3.581801 5.760360 13.091424 35 H 6.243601 5.345714 5.872295 7.749269 14.278930 36 H 6.176593 4.662948 4.143237 2.547858 9.699962 37 H 9.226265 8.868618 7.698969 3.331230 7.685943 38 H 11.163169 10.527210 9.447539 4.062252 5.616259 39 H 13.420594 12.578839 11.590674 5.805702 3.478727 40 H 12.608572 11.149989 10.549124 4.840537 3.483362 41 H 10.144502 8.743633 8.108343 2.459139 5.637115 42 H 4.201305 2.488357 2.045888 4.771037 11.964739 43 H 4.002400 3.235489 2.078266 4.651231 11.923137 11 12 13 14 15 11 C 0.000000 12 C 2.085385 0.000000 13 C 3.455590 2.514638 0.000000 14 C 4.243046 3.201150 1.544315 0.000000 15 C 3.966995 3.589829 2.541455 1.560532 0.000000 16 C 4.064812 3.705705 3.552970 2.559181 1.394261 17 C 4.459939 4.652448 4.681776 3.823934 2.389038 18 C 4.825163 5.420439 5.066244 4.350278 2.790092 19 C 4.699411 5.305590 4.398066 3.841003 2.409939 20 C 4.253979 4.453168 3.134548 2.574329 1.390447 21 C 5.585430 4.610331 2.506096 1.469773 2.417881 22 C 6.776118 5.524693 3.588452 2.558698 3.596079 23 C 8.813233 7.231870 5.651553 4.719072 5.815207 24 C 8.981401 7.639003 5.702399 4.777892 5.732087 25 C 10.334646 9.063623 7.020593 6.142962 7.001951 26 C 11.460061 10.046091 8.134243 7.273732 8.208064 27 C 12.715579 11.364871 9.368147 8.529586 9.399452 28 C 12.955322 11.788209 9.628304 8.811145 9.549093 29 C 11.977156 10.969813 8.713478 7.909649 8.540328 30 C 10.639342 9.599632 7.375087 6.539903 7.213737 31 C 14.323551 13.195214 10.999587 10.203772 10.900696 32 H 1.077152 3.124725 4.438690 5.190946 4.706996 33 H 3.141988 1.075988 2.843501 3.317052 3.999228 34 H 4.266404 3.489259 3.786267 2.786875 2.173316 35 H 5.592629 6.363897 6.136736 5.429937 3.869448 36 H 5.831583 5.200094 2.907381 2.184685 2.662668 37 H 9.656804 7.964772 6.561515 5.662897 6.773839 38 H 11.450991 9.891303 8.171124 7.317639 8.345163 39 H 13.593214 12.157303 10.244702 9.414489 10.328854 40 H 12.349394 11.497631 9.165732 8.402186 8.910584 41 H 9.915638 9.039930 6.741388 5.928720 6.478343 42 H 3.737434 3.331876 1.083382 2.173844 2.846954 43 H 4.121773 2.788824 1.088239 2.147979 3.470749 16 17 18 19 20 16 C 0.000000 17 C 1.383012 0.000000 18 C 2.427539 1.393806 0.000000 19 C 2.784737 2.381596 1.377443 0.000000 20 C 2.393423 2.722087 2.371394 1.362401 0.000000 21 C 3.540930 4.672926 4.970260 4.253434 2.981672 22 C 4.475554 5.646692 6.063862 5.460197 4.269652 23 C 6.406369 7.598507 8.193291 7.753242 6.630811 24 C 6.516673 7.602291 7.966070 7.359098 6.275406 25 C 7.817026 8.813427 9.056712 8.389974 7.384312 26 C 8.934416 9.967559 10.304303 9.706320 8.691974 27 C 10.155467 11.125613 11.371288 10.730257 9.772575 28 C 10.391081 11.259537 11.334748 10.601733 9.725798 29 C 9.453999 10.257801 10.218531 9.415346 8.581520 30 C 8.132615 8.993800 9.022869 8.237184 7.334636 31 C 11.748461 12.568818 12.582603 11.830696 11.007380 32 H 4.706969 4.814670 5.008604 4.963005 4.781335 33 H 4.037991 5.137636 6.063948 6.005414 5.065887 34 H 1.079164 2.124401 3.390726 3.862278 3.389813 35 H 3.387241 2.134552 1.085078 2.169230 3.372197 36 H 3.943805 4.857293 4.845050 3.892671 2.680190 37 H 7.259224 8.456463 9.129698 8.760968 7.654968 38 H 8.976506 10.078352 10.552990 10.042104 8.984812 39 H 11.034128 12.028587 12.334439 11.735314 10.766430 40 H 9.868918 10.574688 10.395377 9.529465 8.786950 41 H 7.468369 8.260944 8.176837 7.318657 6.455029 42 H 4.063667 5.012010 5.101069 4.183468 2.937989 43 H 4.395625 5.620737 6.103852 5.458429 4.164095 21 22 23 24 25 21 C 0.000000 22 C 1.380762 0.000000 23 C 3.786445 2.420615 0.000000 24 C 3.523045 2.220489 1.396864 0.000000 25 C 4.796595 3.598137 2.546749 1.468055 0.000000 26 C 6.010970 4.719584 3.011790 2.500804 1.397172 27 C 7.205371 5.973276 4.392750 3.766594 2.414064 28 C 7.397476 6.315800 5.202589 4.253422 2.785579 29 C 6.455180 5.534532 4.955578 3.746985 2.414310 30 C 5.092804 4.153739 3.783110 2.471826 1.397865 31 C 8.775383 7.728071 6.605389 5.681462 4.213638 32 H 6.491901 7.732032 9.828095 9.945076 11.274326 33 H 4.645754 5.318965 6.721255 7.304383 8.753811 34 H 3.869507 4.581321 6.216996 6.556797 7.921733 35 H 5.999026 7.050050 9.125418 8.865611 9.893887 36 H 1.080595 2.085172 4.450130 3.861565 4.914816 37 H 4.829396 3.479527 1.077153 2.226952 2.930465 38 H 6.191292 4.831737 2.705154 2.735389 2.158487 39 H 8.137836 6.859622 5.045627 4.640010 3.394262 40 H 6.934421 6.174229 5.897554 4.612319 3.394964 41 H 4.461968 3.763262 4.053518 2.659028 2.141216 42 H 2.691185 3.886810 6.089795 5.901767 7.094444 43 H 2.826508 3.561940 5.291958 5.482250 6.803281 26 27 28 29 30 26 C 0.000000 27 C 1.382165 0.000000 28 C 2.403653 1.397484 0.000000 29 C 2.784444 2.422687 1.397919 0.000000 30 C 2.411637 2.784099 2.403348 1.381550 0.000000 31 C 3.708316 2.445283 1.428060 2.447353 3.709078 32 H 12.433743 13.669592 13.855354 12.830665 11.510062 33 H 9.623878 10.973397 11.514290 10.805039 9.432984 34 H 8.924420 10.200902 10.576797 9.752861 8.411581 35 H 11.137460 12.157877 12.067512 10.934675 9.794522 36 H 6.237732 7.306050 7.293546 6.204222 4.908855 37 H 2.876384 4.206308 5.250479 5.288206 4.301390 38 H 1.080439 2.124706 3.376516 3.864793 3.397440 39 H 2.141493 1.079938 2.150591 3.400116 3.864017 40 H 3.864510 3.399999 2.150809 1.080087 2.141485 41 H 3.385839 3.863753 3.386551 2.140739 1.079739 42 H 8.290232 9.438675 9.551728 8.539060 7.255194 43 H 7.803372 9.056665 9.422241 8.618127 7.292909 31 32 33 34 35 31 C 0.000000 32 H 15.207180 0.000000 33 H 12.933844 4.153366 0.000000 34 H 11.961105 4.989987 3.570690 0.000000 35 H 13.271366 5.610446 7.027438 4.251704 0.000000 36 H 8.608889 6.637825 5.409890 4.506985 5.821126 37 H 6.580802 10.689109 7.349616 6.961342 10.045623 38 H 4.567993 12.459232 9.363964 8.837440 11.415406 39 H 2.664432 14.568236 11.700403 11.011741 13.122284 40 H 2.667193 13.148610 11.420454 10.267875 11.052948 41 H 4.585086 10.738592 8.983160 7.861038 8.935284 42 H 10.873770 4.576628 3.828184 4.523991 6.135318 43 H 10.797733 5.146703 2.781394 4.432960 7.180979 36 37 38 39 40 36 H 0.000000 37 H 5.524457 0.000000 38 H 6.589343 2.206383 0.000000 39 H 8.303725 4.648906 2.447937 0.000000 40 H 6.526904 6.309309 4.944826 4.290264 0.000000 41 H 4.100963 4.781121 4.286248 4.943685 2.474141 42 H 2.673904 7.061563 8.454954 10.366336 8.879269 43 H 3.379949 6.115605 7.750016 9.872050 9.151707 41 42 43 41 H 0.000000 42 H 6.521081 0.000000 43 H 6.781625 1.779821 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): 0.3357474 0.0584831 0.0557209 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 2822.8991003234 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 = 2822.8638831519 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000180 -0.000209 0.000152 Rot= 1.000000 0.000004 -0.000003 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2797 1210. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1927 1812. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867343 A.U. after 7 cycles NFock= 7 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 -0.000004258 0.000014138 -0.000008925 2 9 -0.000008991 -0.000002254 -0.000002664 3 9 -0.000006755 -0.000007259 -0.000003999 4 8 0.000009809 0.000023206 -0.000002674 5 1 -0.000013838 -0.000003478 0.000006119 6 7 0.000010791 0.000003601 -0.000008813 7 7 0.000004860 -0.000000965 0.000003656 8 7 0.000010541 0.000007739 0.000000843 9 7 -0.000008837 0.000002701 0.000004990 10 7 0.000002065 -0.000002175 -0.000005296 11 6 -0.000015692 -0.000010911 -0.000001636 12 6 -0.000012620 0.000003262 0.000002326 13 6 0.000004004 0.000009006 -0.000002150 14 6 -0.000019021 -0.000040930 0.000018639 15 6 -0.000004225 0.000026773 -0.000010234 16 6 -0.000002874 -0.000008977 0.000002495 17 6 0.000013154 0.000015265 0.000008841 18 6 -0.000004859 -0.000007907 -0.000003885 19 6 -0.000008926 0.000000389 -0.000006207 20 6 0.000018495 -0.000008742 0.000015245 21 6 0.000010140 0.000002409 -0.000010959 22 6 0.000007090 -0.000016889 -0.000004288 23 6 0.000006601 -0.000005412 0.000008059 24 6 -0.000003544 0.000003721 -0.000003556 25 6 0.000003686 0.000001211 -0.000001405 26 6 -0.000004208 0.000002727 0.000004694 27 6 0.000003458 0.000000285 -0.000005328 28 6 0.000000695 -0.000001468 -0.000004719 29 6 0.000001784 -0.000004729 0.000002072 30 6 0.000006772 0.000001483 0.000002129 31 6 0.000005201 0.000003071 0.000011416 32 1 -0.000001404 -0.000000524 -0.000001821 33 1 0.000000152 -0.000001060 -0.000003793 34 1 -0.000003007 0.000000282 -0.000003903 35 1 -0.000000166 0.000004643 0.000001058 36 1 0.000000710 0.000002440 0.000000903 37 1 0.000003269 -0.000001858 -0.000001153 38 1 -0.000001733 -0.000001736 -0.000000330 39 1 0.000001372 -0.000001665 0.000002253 40 1 0.000002372 0.000001697 0.000001251 41 1 0.000001341 0.000000208 0.000000597 42 1 -0.000001933 0.000002736 0.000000091 43 1 -0.000001472 -0.000004050 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040930 RMS 0.000008145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019149 RMS 0.000004092 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 2 4 5 6 7 8 9 10 11 12 DE= -8.83D-08 DEPred=-9.50D-08 R= 9.30D-01 Trust test= 9.30D-01 RLast= 1.93D-03 DXMaxT set to 1.56D-01 ITU= 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00354 0.00524 0.00970 0.01208 0.01239 Eigenvalues --- 0.01340 0.01490 0.01633 0.01714 0.01825 Eigenvalues --- 0.01847 0.01883 0.02058 0.02101 0.02119 Eigenvalues --- 0.02124 0.02152 0.02182 0.02188 0.02204 Eigenvalues --- 0.02220 0.02226 0.02238 0.02256 0.02259 Eigenvalues --- 0.02274 0.02288 0.02307 0.02352 0.02375 Eigenvalues --- 0.02512 0.02536 0.02555 0.02671 0.03678 Eigenvalues --- 0.05259 0.05575 0.06207 0.07065 0.07168 Eigenvalues --- 0.08145 0.08201 0.09275 0.12216 0.12760 Eigenvalues --- 0.15819 0.15835 0.15995 0.16000 0.16001 Eigenvalues --- 0.16001 0.16008 0.16013 0.16065 0.16085 Eigenvalues --- 0.16255 0.17192 0.19375 0.22029 0.22176 Eigenvalues --- 0.22913 0.23003 0.23534 0.23612 0.23760 Eigenvalues --- 0.23836 0.24062 0.24747 0.24960 0.24991 Eigenvalues --- 0.25070 0.25093 0.25760 0.25865 0.26282 Eigenvalues --- 0.27617 0.28217 0.30690 0.33562 0.34855 Eigenvalues --- 0.34903 0.35375 0.35450 0.35627 0.35797 Eigenvalues --- 0.35876 0.35904 0.35951 0.35994 0.36074 Eigenvalues --- 0.36311 0.36408 0.36702 0.37565 0.38441 Eigenvalues --- 0.40477 0.41322 0.42179 0.42547 0.42934 Eigenvalues --- 0.43983 0.44668 0.44956 0.46117 0.46310 Eigenvalues --- 0.46992 0.47226 0.47335 0.47349 0.49056 Eigenvalues --- 0.49277 0.50674 0.52175 0.52478 0.52863 Eigenvalues --- 0.54194 0.54505 0.54662 0.56378 0.56979 Eigenvalues --- 0.60790 0.66876 1.28819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.49608418D-08. 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 9 DidBck=F Rises=F RFO-DIIS coefs: 1.71643 -0.54264 -0.03289 -0.09682 -0.04408 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00084472 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34109 -0.00001 -0.00001 -0.00005 -0.00006 3.34102 R2 3.18439 0.00000 -0.00004 0.00002 -0.00002 3.18437 R3 2.54226 0.00001 0.00000 0.00002 0.00002 2.54227 R4 2.58822 -0.00001 -0.00001 -0.00003 -0.00003 2.58818 R5 1.82312 0.00001 -0.00002 0.00003 0.00000 1.82312 R6 2.66234 -0.00002 0.00008 -0.00007 0.00002 2.66236 R7 2.56518 -0.00001 0.00002 -0.00002 0.00000 2.56518 R8 2.48829 0.00000 0.00001 0.00001 0.00002 2.48831 R9 2.55376 -0.00000 0.00001 -0.00000 0.00000 2.55376 R10 2.48859 0.00001 -0.00001 0.00001 0.00000 2.48860 R11 2.54131 0.00000 -0.00001 0.00000 -0.00001 2.54130 R12 2.71830 0.00000 0.00000 0.00001 0.00001 2.71831 R13 2.52759 0.00001 0.00001 0.00001 0.00002 2.52761 R14 2.52831 -0.00000 -0.00000 0.00000 -0.00000 2.52831 R15 2.18989 -0.00001 0.00000 -0.00000 -0.00000 2.18989 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91833 0.00001 0.00001 0.00004 0.00005 2.91838 R19 2.04729 0.00000 0.00001 0.00001 0.00001 2.04731 R20 2.05647 0.00000 -0.00000 0.00000 0.00000 2.05647 R21 2.94898 0.00001 -0.00010 0.00007 -0.00003 2.94894 R22 2.77747 -0.00001 0.00000 -0.00004 -0.00004 2.77743 R23 2.63477 0.00000 -0.00001 0.00001 0.00000 2.63478 R24 2.62756 -0.00002 0.00003 -0.00003 -0.00001 2.62756 R25 2.61351 -0.00000 0.00001 -0.00000 0.00000 2.61352 R26 2.03932 0.00000 0.00001 -0.00000 0.00001 2.03933 R27 2.63391 -0.00001 -0.00000 -0.00001 -0.00002 2.63390 R28 2.60299 -0.00000 0.00001 -0.00001 0.00000 2.60299 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57457 0.00001 -0.00001 0.00002 0.00001 2.57458 R31 2.60926 -0.00000 -0.00002 0.00000 -0.00002 2.60925 R32 2.04203 0.00000 0.00000 0.00001 0.00001 2.04204 R33 2.63969 0.00001 0.00002 0.00001 0.00003 2.63972 R34 2.03552 0.00000 0.00000 -0.00000 0.00000 2.03553 R35 2.77422 0.00000 -0.00001 0.00001 -0.00000 2.77422 R36 2.64027 0.00000 -0.00000 0.00001 0.00000 2.64028 R37 2.64158 0.00000 -0.00000 0.00000 0.00000 2.64158 R38 2.61191 -0.00000 0.00001 -0.00001 -0.00000 2.61191 R39 2.04173 0.00000 -0.00001 0.00000 -0.00000 2.04173 R40 2.64086 -0.00000 -0.00000 -0.00000 -0.00001 2.64086 R41 2.04079 0.00000 -0.00000 0.00001 0.00000 2.04079 R42 2.64168 -0.00000 0.00000 -0.00001 -0.00000 2.64168 R43 2.69864 0.00000 0.00000 0.00001 0.00001 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 -0.00000 0.00001 0.00000 2.04107 R46 2.04041 0.00000 -0.00000 -0.00000 -0.00000 2.04041 A1 1.55298 0.00000 -0.00000 0.00001 0.00000 1.55299 A2 1.90319 0.00000 -0.00002 0.00003 0.00000 1.90319 A3 1.78858 -0.00000 0.00000 -0.00001 -0.00001 1.78857 A4 1.78453 0.00000 0.00001 0.00000 0.00001 1.78454 A5 1.91554 -0.00000 0.00000 -0.00001 -0.00001 1.91553 A6 2.10483 0.00000 0.00001 0.00001 0.00002 2.10485 A7 2.25513 0.00000 -0.00003 -0.00001 -0.00004 2.25509 A8 1.95802 -0.00000 0.00000 -0.00001 -0.00001 1.95801 A9 2.01110 0.00000 -0.00001 0.00001 0.00000 2.01110 A10 2.15054 -0.00000 -0.00001 -0.00001 -0.00001 2.15053 A11 2.12152 -0.00000 0.00001 -0.00000 0.00001 2.12153 A12 1.92488 0.00000 -0.00000 0.00001 0.00001 1.92490 A13 2.21908 -0.00000 0.00002 -0.00003 -0.00000 2.21908 A14 2.13921 0.00000 -0.00002 0.00001 -0.00001 2.13921 A15 1.93268 0.00001 -0.00002 0.00004 0.00003 1.93271 A16 1.87809 -0.00000 0.00000 0.00000 0.00001 1.87810 A17 1.91815 -0.00000 -0.00001 -0.00001 -0.00002 1.91813 A18 1.92703 -0.00001 0.00003 -0.00003 0.00000 1.92704 A19 1.88683 -0.00000 0.00001 -0.00003 -0.00002 1.88681 A20 1.92136 0.00000 -0.00002 0.00002 -0.00000 1.92136 A21 1.83237 0.00001 -0.00002 0.00008 0.00005 1.83242 A22 1.94697 -0.00000 0.00004 0.00002 0.00006 1.94703 A23 1.95885 -0.00000 -0.00010 0.00005 -0.00005 1.95879 A24 1.91773 -0.00001 0.00001 -0.00005 -0.00004 1.91769 A25 1.96305 -0.00001 -0.00005 -0.00007 -0.00012 1.96294 A26 1.84693 0.00001 0.00012 -0.00003 0.00009 1.84702 A27 2.09291 0.00000 0.00006 -0.00002 0.00004 2.09295 A28 2.11817 -0.00001 -0.00002 -0.00002 -0.00003 2.11814 A29 2.06853 0.00000 -0.00004 0.00003 -0.00001 2.06852 A30 2.07135 -0.00000 0.00003 -0.00003 0.00000 2.07136 A31 2.13719 0.00001 0.00001 0.00003 0.00004 2.13723 A32 2.07258 -0.00000 -0.00004 -0.00000 -0.00005 2.07254 A33 2.06460 -0.00000 -0.00001 -0.00001 -0.00002 2.06458 A34 2.08942 -0.00000 0.00003 -0.00002 0.00001 2.08943 A35 2.12763 0.00000 -0.00001 0.00002 0.00001 2.12764 A36 2.06815 -0.00000 -0.00000 -0.00002 -0.00002 2.06813 A37 2.06555 0.00000 -0.00001 0.00003 0.00002 2.06557 A38 2.14785 -0.00000 0.00002 -0.00002 0.00000 2.14785 A39 2.09236 0.00000 -0.00000 0.00002 0.00001 2.09238 A40 2.04825 -0.00000 -0.00001 0.00001 -0.00001 2.04825 A41 2.10106 0.00001 -0.00001 0.00002 0.00002 2.10108 A42 2.13261 -0.00000 0.00002 -0.00003 -0.00001 2.13260 A43 2.22820 -0.00001 0.00000 -0.00005 -0.00004 2.22816 A44 2.04304 0.00001 0.00003 0.00002 0.00005 2.04309 A45 2.01180 0.00000 -0.00003 0.00002 -0.00001 2.01179 A46 1.96724 0.00000 0.00000 0.00001 0.00002 1.96726 A47 2.19257 -0.00001 0.00003 -0.00003 -0.00000 2.19257 A48 2.12212 0.00000 -0.00003 0.00002 -0.00001 2.12211 A49 1.94961 -0.00000 0.00002 -0.00002 0.00001 1.94961 A50 2.10157 -0.00000 -0.00003 -0.00001 -0.00004 2.10153 A51 2.23197 0.00000 0.00001 0.00002 0.00003 2.23200 A52 1.99690 -0.00000 -0.00003 0.00001 -0.00002 1.99688 A53 2.09649 -0.00000 -0.00000 -0.00000 -0.00001 2.09648 A54 2.18974 0.00000 0.00003 -0.00000 0.00003 2.18977 A55 2.12153 0.00000 0.00000 -0.00001 -0.00000 2.12152 A56 2.07998 0.00000 -0.00000 0.00001 0.00001 2.07999 A57 2.08167 -0.00000 0.00000 -0.00001 -0.00000 2.08167 A58 2.10462 0.00000 -0.00000 0.00001 0.00000 2.10463 A59 2.10593 -0.00000 0.00002 -0.00000 0.00001 2.10595 A60 2.07261 -0.00000 -0.00001 -0.00000 -0.00002 2.07260 A61 2.08922 0.00000 -0.00000 -0.00000 -0.00000 2.08921 A62 2.10086 0.00000 -0.00001 0.00000 -0.00001 2.10086 A63 2.09310 -0.00000 0.00001 -0.00000 0.00001 2.09311 A64 2.09697 -0.00000 0.00001 -0.00000 0.00001 2.09697 A65 2.09191 0.00000 -0.00001 0.00000 -0.00000 2.09191 A66 2.09431 -0.00000 -0.00000 -0.00000 -0.00000 2.09430 A67 2.08900 0.00000 -0.00001 0.00000 -0.00000 2.08900 A68 2.09261 -0.00000 0.00001 -0.00000 0.00001 2.09262 A69 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A70 2.10488 -0.00000 0.00001 -0.00000 0.00000 2.10488 A71 2.07750 0.00000 0.00001 0.00000 0.00001 2.07751 A72 2.10081 -0.00000 -0.00001 -0.00000 -0.00001 2.10079 A73 3.14095 0.00000 0.00007 -0.00001 0.00006 3.14102 A74 3.14139 -0.00000 0.00073 -0.00083 -0.00010 3.14129 D1 -0.00423 -0.00000 -0.00009 -0.00007 -0.00016 -0.00439 D2 3.08385 -0.00000 0.00002 -0.00001 0.00001 3.08386 D3 -0.00057 0.00000 0.00010 0.00008 0.00018 -0.00040 D4 3.13279 0.00000 0.00010 0.00008 0.00017 3.13296 D5 -2.85280 -0.00001 0.00072 -0.00049 0.00023 -2.85257 D6 -0.77657 -0.00001 0.00073 -0.00049 0.00024 -0.77633 D7 1.29277 -0.00000 0.00085 -0.00048 0.00037 1.29313 D8 0.00367 0.00001 0.00007 0.00019 0.00026 0.00393 D9 3.13800 0.00000 -0.00001 0.00002 0.00001 3.13801 D10 -0.01225 -0.00001 -0.00006 -0.00015 -0.00021 -0.01245 D11 3.13179 -0.00000 0.00001 -0.00004 -0.00004 3.13176 D12 -0.01353 0.00000 0.00002 0.00005 0.00006 -0.01347 D13 -3.03390 0.00000 0.00015 0.00011 0.00026 -3.03364 D14 0.00610 -0.00001 -0.00006 -0.00015 -0.00021 0.00590 D15 -3.12836 0.00000 0.00003 0.00002 0.00005 -3.12831 D16 0.01708 0.00000 0.00003 0.00007 0.00010 0.01718 D17 -3.12683 -0.00000 -0.00003 -0.00003 -0.00006 -3.12689 D18 3.02393 0.00000 -0.00012 0.00000 -0.00012 3.02381 D19 -0.11998 -0.00000 -0.00018 -0.00010 -0.00028 -0.12026 D20 1.74922 -0.00000 -0.00018 -0.00005 -0.00023 1.74900 D21 -0.35834 -0.00000 -0.00020 -0.00005 -0.00025 -0.35860 D22 -2.45052 -0.00000 -0.00018 -0.00006 -0.00024 -2.45077 D23 -1.24495 -0.00000 -0.00002 0.00003 0.00001 -1.24494 D24 2.93067 0.00000 -0.00005 0.00003 -0.00001 2.93066 D25 0.83849 0.00000 -0.00002 0.00002 -0.00000 0.83849 D26 0.00804 0.00000 0.00006 0.00004 0.00010 0.00814 D27 -3.08249 -0.00000 -0.00005 -0.00002 -0.00007 -3.08256 D28 -0.00864 0.00000 0.00002 0.00002 0.00004 -0.00860 D29 -3.13944 -0.00000 -0.00005 -0.00002 -0.00007 -3.13951 D30 1.21189 0.00000 0.00009 0.00004 0.00013 1.21202 D31 -0.88388 -0.00000 0.00005 -0.00000 0.00005 -0.88383 D32 -2.93640 0.00000 -0.00008 0.00011 0.00003 -2.93637 D33 -2.99304 0.00000 0.00010 0.00006 0.00016 -2.99288 D34 1.19438 -0.00000 0.00007 0.00001 0.00008 1.19446 D35 -0.85814 0.00000 -0.00006 0.00012 0.00006 -0.85808 D36 -0.89031 0.00000 0.00010 0.00005 0.00015 -0.89016 D37 -2.98607 -0.00000 0.00007 0.00000 0.00007 -2.98600 D38 1.24459 0.00000 -0.00006 0.00011 0.00005 1.24464 D39 -0.06829 -0.00000 -0.00010 0.00010 -0.00000 -0.06829 D40 -3.11778 -0.00000 -0.00010 0.00012 0.00001 -3.11776 D41 1.95639 0.00001 -0.00010 0.00017 0.00007 1.95647 D42 -1.09309 0.00001 -0.00011 0.00019 0.00009 -1.09300 D43 -2.20334 -0.00000 -0.00008 0.00004 -0.00003 -2.20337 D44 1.03037 -0.00000 -0.00008 0.00007 -0.00002 1.03035 D45 0.09134 -0.00000 -0.00002 -0.00010 -0.00012 0.09123 D46 -3.03142 0.00000 -0.00009 -0.00005 -0.00014 -3.03156 D47 -1.97038 -0.00001 0.00011 -0.00018 -0.00007 -1.97045 D48 1.19005 -0.00001 0.00004 -0.00013 -0.00009 1.18996 D49 2.21878 0.00000 0.00005 -0.00006 -0.00001 2.21877 D50 -0.90398 0.00000 -0.00002 -0.00001 -0.00003 -0.90401 D51 -3.08143 0.00000 -0.00010 0.00004 -0.00006 -3.08150 D52 -0.00974 -0.00000 -0.00003 0.00002 -0.00001 -0.00976 D53 -0.02935 -0.00000 -0.00010 0.00002 -0.00008 -0.02942 D54 3.04235 -0.00000 -0.00003 -0.00000 -0.00003 3.04232 D55 0.04935 -0.00000 0.00016 -0.00008 0.00008 0.04943 D56 3.13727 -0.00000 0.00016 -0.00004 0.00012 3.13739 D57 -3.00138 -0.00000 0.00015 -0.00006 0.00009 -3.00129 D58 0.08653 0.00000 0.00015 -0.00002 0.00013 0.08666 D59 3.13798 0.00000 -0.00006 0.00007 0.00001 3.13799 D60 -0.06334 -0.00000 0.00000 -0.00001 -0.00001 -0.06335 D61 0.06366 0.00000 -0.00013 0.00009 -0.00004 0.06362 D62 -3.13766 -0.00000 -0.00007 0.00001 -0.00006 -3.13771 D63 -3.10137 -0.00000 0.00011 -0.00008 0.00003 -3.10135 D64 0.09970 -0.00000 0.00008 -0.00007 0.00001 0.09971 D65 0.10077 -0.00000 0.00004 -0.00000 0.00004 0.10081 D66 -2.98134 0.00000 0.00001 0.00001 0.00002 -2.98132 D67 -0.04365 0.00000 0.00000 0.00001 0.00001 -0.04364 D68 3.03547 -0.00000 0.00004 -0.00001 0.00003 3.03550 D69 3.03697 0.00000 -0.00010 0.00005 -0.00006 3.03691 D70 -0.04936 -0.00000 -0.00010 0.00001 -0.00010 -0.04946 D71 0.09257 -0.00000 -0.00029 0.00003 -0.00025 0.09232 D72 -3.10697 0.00000 -0.00017 0.00010 -0.00006 -3.10704 D73 -3.06756 -0.00000 -0.00022 -0.00001 -0.00023 -3.06780 D74 0.01607 0.00000 -0.00010 0.00005 -0.00004 0.01603 D75 0.00535 -0.00000 -0.00009 -0.00007 -0.00016 0.00519 D76 3.13548 -0.00000 -0.00002 -0.00003 -0.00005 3.13543 D77 -3.12725 -0.00000 -0.00009 -0.00007 -0.00016 -3.12741 D78 0.00289 -0.00000 -0.00002 -0.00003 -0.00005 0.00284 D79 -3.06702 -0.00001 -0.00081 -0.00042 -0.00123 -3.06825 D80 0.07492 -0.00001 -0.00079 -0.00041 -0.00120 0.07373 D81 0.08664 -0.00001 -0.00088 -0.00047 -0.00135 0.08529 D82 -3.05461 -0.00001 -0.00086 -0.00045 -0.00132 -3.05592 D83 -3.13837 -0.00000 -0.00001 0.00000 -0.00001 -3.13837 D84 0.00961 -0.00000 -0.00008 -0.00003 -0.00011 0.00950 D85 0.00288 -0.00000 -0.00002 -0.00001 -0.00004 0.00284 D86 -3.13233 -0.00000 -0.00009 -0.00005 -0.00014 -3.13247 D87 3.13861 0.00000 0.00000 -0.00000 0.00000 3.13861 D88 -0.00160 -0.00000 0.00001 -0.00001 -0.00000 -0.00160 D89 -0.00265 0.00000 0.00002 0.00001 0.00004 -0.00261 D90 3.14033 0.00000 0.00002 0.00001 0.00003 3.14037 D91 -0.00104 0.00000 0.00002 -0.00000 0.00002 -0.00102 D92 -3.14056 -0.00000 -0.00002 0.00000 -0.00002 -3.14058 D93 3.13429 0.00000 0.00009 0.00003 0.00012 3.13441 D94 -0.00524 0.00000 0.00005 0.00003 0.00008 -0.00516 D95 -0.00106 0.00000 -0.00001 0.00002 0.00001 -0.00106 D96 3.14134 0.00000 -0.00004 0.00003 -0.00001 3.14133 D97 3.13847 0.00000 0.00003 0.00002 0.00004 3.13852 D98 -0.00231 0.00000 -0.00000 0.00003 0.00003 -0.00228 D99 0.00129 -0.00000 0.00001 -0.00002 -0.00001 0.00128 D100 -3.14118 -0.00000 0.00000 -0.00001 -0.00000 -3.14118 D101 -3.14111 -0.00000 0.00004 -0.00003 0.00000 -3.14111 D102 -0.00040 -0.00000 0.00003 -0.00002 0.00001 -0.00038 D103 0.00058 -0.00000 -0.00001 0.00000 -0.00001 0.00057 D104 3.14076 -0.00000 -0.00002 0.00001 -0.00001 3.14076 D105 -3.14013 -0.00000 -0.00001 -0.00001 -0.00002 -3.14015 D106 0.00005 -0.00000 -0.00001 -0.00001 -0.00002 0.00004 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.005115 0.000006 NO RMS Displacement 0.000845 0.000004 NO Predicted change in Energy=-3.197572D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230332 5.334825 7.762440 2 9 0 -0.209721 7.360132 1.458724 3 9 0 3.037654 10.099684 4.839653 4 8 0 2.785636 5.892985 5.091396 5 1 0 1.840101 5.708814 5.038510 6 7 0 4.846648 6.241128 1.500088 7 7 0 4.807021 8.241172 2.548399 8 7 0 4.711750 7.231809 3.441917 9 7 0 1.918536 7.708108 8.768177 10 7 0 -0.158902 9.190106 15.909893 11 6 0 4.889511 7.594491 1.404176 12 6 0 4.724478 6.051593 2.797391 13 6 0 4.467152 7.505741 4.832715 14 6 0 2.978471 7.285785 5.179763 15 6 0 2.077622 8.054944 4.163855 16 6 0 1.283607 7.346215 3.263181 17 6 0 0.550446 8.052007 2.326666 18 6 0 0.526500 9.445471 2.307743 19 6 0 1.350606 10.128718 3.174562 20 6 0 2.125797 9.440567 4.058689 21 6 0 2.627100 7.812758 6.506039 22 6 0 2.251642 7.097399 7.625759 23 6 0 1.774435 5.495617 9.376704 24 6 0 1.657068 6.836781 9.749231 25 6 0 1.270234 7.320366 11.080278 26 6 0 1.074737 6.441919 12.149019 27 6 0 0.706949 6.918758 13.393098 28 6 0 0.530262 8.291831 13.583904 29 6 0 0.725862 9.179183 12.521587 30 6 0 1.093139 8.692223 11.281965 31 6 0 0.149973 8.788069 14.867843 32 1 0 4.990693 8.116746 0.467549 33 1 0 4.645671 5.109840 3.311823 34 1 0 1.268544 6.267705 3.228653 35 1 0 -0.181242 9.939739 1.650325 36 1 0 2.645187 8.886175 6.629109 37 1 0 1.603533 4.622907 9.984513 38 1 0 1.213677 5.378197 12.020427 39 1 0 0.557670 6.236714 14.216992 40 1 0 0.588571 10.239661 12.673659 41 1 0 1.246339 9.367713 10.453668 42 1 0 4.750460 8.534737 5.018813 43 1 0 5.061254 6.836668 5.452108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056384 0.000000 3 F 5.647861 5.429665 0.000000 4 O 2.784670 4.931631 4.221753 0.000000 5 H 2.777038 4.443365 4.555592 0.964755 0.000000 6 N 6.847156 5.178875 5.414204 4.155293 4.673662 7 N 6.501724 5.208773 3.440141 4.008343 4.627754 8 N 5.331314 5.307579 3.602911 2.867603 3.621463 9 N 2.596381 7.620936 4.733430 4.191092 4.232463 10 N 9.324838 14.566662 11.558352 11.686795 11.588889 11 C 7.252920 5.104905 4.637658 4.573511 5.105200 12 C 5.602342 5.277369 4.837691 3.007777 3.668753 13 C 4.277795 5.768722 2.961765 2.344225 3.189466 14 C 3.322075 4.900635 2.834996 1.408859 1.950045 15 C 4.513555 3.610046 2.357823 2.456762 2.515107 16 C 5.018497 2.342282 3.625402 2.776749 2.478419 17 C 6.304977 1.345313 4.085864 4.159469 3.808919 18 C 7.039472 2.368859 3.625529 5.047036 4.810950 19 C 6.693576 3.611618 2.370549 4.865696 4.821770 20 C 5.530444 4.067268 1.369607 3.753292 3.868805 21 C 2.806443 5.807565 2.859270 2.389954 2.683205 22 C 1.767993 6.645273 4.170601 2.856354 2.965028 23 C 1.685094 8.373033 6.586196 4.420893 4.343925 24 C 2.555746 8.514182 6.054461 4.884654 4.847339 25 C 3.983994 9.734790 7.056470 6.340392 6.278917 26 C 4.669382 10.806264 8.405897 7.282757 7.189058 27 C 6.044324 11.977662 9.418699 8.619247 8.517461 28 C 6.747115 12.183416 9.274550 9.108451 9.022827 29 C 6.300158 11.250386 8.074887 8.381498 8.323546 30 C 4.995236 9.998398 6.874988 7.001673 6.959842 31 C 8.169426 13.489731 10.517776 10.531246 10.438109 32 H 8.280949 5.347822 5.182828 5.584563 6.051286 33 H 5.068774 5.663269 5.460634 2.690711 3.348349 34 H 4.727634 2.551727 4.517647 2.431418 1.978540 35 H 8.023645 2.586869 4.534170 6.084370 5.785012 36 H 3.750817 6.100179 2.197449 3.368007 3.643321 37 H 2.416052 9.136157 7.649926 5.191634 5.069329 38 H 4.377890 10.839912 8.785377 7.123731 7.017754 39 H 6.728480 12.830602 10.440658 9.399920 9.282663 40 H 7.132521 11.606192 8.209095 9.011736 8.966069 41 H 4.947235 9.330568 5.938161 6.572453 6.562319 42 H 4.911006 6.217501 2.326986 3.293122 4.056651 43 H 3.950607 6.633574 3.888101 2.489797 3.437869 6 7 8 9 10 6 N 0.000000 7 N 2.258474 0.000000 8 N 2.184112 1.351394 0.000000 9 N 7.971887 6.878455 6.033072 0.000000 10 N 15.536874 14.286021 13.528067 7.583941 0.000000 11 C 1.357434 1.316908 2.077384 7.941544 15.441771 12 C 1.316755 2.205237 1.344800 6.802032 14.339992 13 C 3.584643 2.423731 1.438467 4.693001 12.121935 14 C 4.256923 3.343716 2.455052 3.765440 11.340425 15 C 4.248892 3.177105 2.852609 4.620107 12.010830 16 C 4.126133 3.704904 3.434706 5.553295 12.861574 17 C 4.734962 4.266541 4.385540 6.594164 13.649267 18 C 5.439099 4.453214 4.868569 6.833257 13.621801 19 C 5.489948 3.987695 4.445318 6.121310 12.858782 20 C 4.917914 3.302800 3.456323 5.022315 12.072017 21 C 5.697014 4.538559 3.751282 2.372821 9.904108 22 C 6.707540 5.798083 4.855382 1.337552 8.877895 23 C 8.487364 7.959924 6.845720 2.299170 7.750458 24 C 8.864343 7.984140 7.019212 1.337924 6.840296 25 C 10.282778 9.281687 8.378332 2.432375 5.372479 26 C 11.298998 10.456537 9.469183 3.707468 4.818565 27 C 12.611105 11.669056 10.731377 4.845710 3.498996 28 C 12.994429 11.835354 11.021271 5.045717 2.586903 29 C 12.127921 10.816663 10.105443 4.204119 3.501934 30 C 10.760196 9.501134 8.757483 2.822923 4.820084 31 C 14.395920 13.181650 12.400949 6.442053 1.158838 32 H 2.145887 2.092643 3.115732 8.860337 16.313688 33 H 2.145364 3.227087 2.126980 6.630238 14.087010 34 H 3.973849 4.108302 3.581990 5.760519 13.091671 35 H 6.243555 5.345506 5.872313 7.749392 14.279276 36 H 6.176533 4.662805 4.143164 2.547838 9.699909 37 H 9.226153 8.868482 7.698893 3.331240 7.686066 38 H 11.163362 10.527491 9.447923 4.062319 5.616276 39 H 13.420693 12.578987 11.590895 5.805733 3.478780 40 H 12.608258 11.149447 10.548594 4.840491 3.483316 41 H 10.144178 8.743045 8.107763 2.459069 5.637077 42 H 4.201347 2.488438 2.045903 4.770833 11.964404 43 H 4.002397 3.235551 2.078258 4.651065 11.922834 11 12 13 14 15 11 C 0.000000 12 C 2.085383 0.000000 13 C 3.455597 2.514619 0.000000 14 C 4.242927 3.201167 1.544342 0.000000 15 C 3.966682 3.589775 2.541427 1.560514 0.000000 16 C 4.064491 3.705753 3.553005 2.559199 1.394263 17 C 4.459573 4.652503 4.681802 3.823946 2.389045 18 C 4.824772 5.420442 5.066238 4.350276 2.790107 19 C 4.698981 5.305490 4.397992 3.840969 2.409937 20 C 4.253534 4.452995 3.134423 2.574285 1.390443 21 C 5.585263 4.610290 2.506006 1.469753 2.417935 22 C 6.775954 5.524651 3.588359 2.558646 3.596103 23 C 8.813068 7.231820 5.651473 4.718974 5.815141 24 C 8.981244 7.638953 5.702298 4.777839 5.732121 25 C 10.334470 9.063543 7.020448 6.142910 7.002027 26 C 11.460042 10.046189 8.134402 7.273709 8.207951 27 C 12.715530 11.364925 9.368235 8.529561 9.399393 28 C 12.955120 11.788087 9.628102 8.811098 9.549229 29 C 11.976813 10.969537 8.713002 7.909588 8.540659 30 C 10.638993 9.599351 7.374586 6.539833 7.214071 31 C 14.323344 13.195083 10.999372 10.203732 10.900856 32 H 1.077153 3.124723 4.438705 5.190809 4.706642 33 H 3.141985 1.075987 2.843470 3.317151 3.999308 34 H 4.266202 3.489438 3.786402 2.786964 2.173346 35 H 5.592255 6.363925 6.136735 5.429935 3.869465 36 H 5.831412 5.200036 2.907264 2.184704 2.662809 37 H 9.656612 7.964682 6.561407 5.662773 6.773750 38 H 11.451136 9.891592 8.171582 7.317655 8.344885 39 H 13.593258 12.157461 10.244956 9.414475 10.328687 40 H 12.348937 11.497230 9.165048 8.402112 8.911062 41 H 9.915157 9.039507 6.740600 5.928641 6.478900 42 H 3.737512 3.331876 1.083388 2.173875 2.846967 43 H 4.121838 2.788778 1.088239 2.147991 3.470714 16 17 18 19 20 16 C 0.000000 17 C 1.383014 0.000000 18 C 2.427540 1.393798 0.000000 19 C 2.784721 2.381577 1.377444 0.000000 20 C 2.393414 2.722082 2.371411 1.362408 0.000000 21 C 3.541012 4.672996 4.970308 4.253452 2.981709 22 C 4.475610 5.646745 6.063897 5.460213 4.269691 23 C 6.406308 7.598441 8.193222 7.753181 6.630789 24 C 6.516735 7.602358 7.966127 7.359147 6.275481 25 C 7.817151 8.813575 9.056852 8.390092 7.384439 26 C 8.934175 9.967240 10.304008 9.706156 8.691953 27 C 10.155318 11.125407 11.371101 10.730174 9.772607 28 C 10.391297 11.259811 11.335021 10.601959 9.725998 29 C 9.454572 10.258543 10.219259 9.415880 8.581886 30 C 8.133198 8.994541 9.023587 8.237706 7.334992 31 C 11.748712 12.569140 12.582927 11.830963 11.007608 32 H 4.706567 4.814177 5.008078 4.962478 4.780839 33 H 4.038219 5.137874 6.064111 6.005450 5.065843 34 H 1.079167 2.124378 3.390708 3.862264 3.389823 35 H 3.387249 2.134558 1.085080 2.169233 3.372214 36 H 3.943964 4.857447 4.845188 3.892781 2.680330 37 H 7.259136 8.456378 9.129617 8.760900 7.654932 38 H 8.975931 10.077606 10.552306 10.041690 8.984658 39 H 11.033764 12.028100 12.333989 11.735063 10.766374 40 H 9.869761 10.575799 10.396479 9.530259 8.787452 41 H 7.469334 8.262173 8.178038 7.319521 6.455579 42 H 4.063730 5.012065 5.101095 4.183425 2.937894 43 H 4.395641 5.620749 6.103841 5.458362 4.163990 21 22 23 24 25 21 C 0.000000 22 C 1.380753 0.000000 23 C 3.786409 2.420586 0.000000 24 C 3.523036 2.220489 1.396879 0.000000 25 C 4.796581 3.598135 2.546781 1.468054 0.000000 26 C 6.011010 4.719601 3.011776 2.500801 1.397174 27 C 7.205400 5.973290 4.392754 3.766592 2.414067 28 C 7.397460 6.315799 5.202626 4.253420 2.785578 29 C 6.455124 5.534524 4.955648 3.746992 2.414313 30 C 5.092736 4.153726 3.783183 2.471832 1.397866 31 C 8.775371 7.728076 6.605432 5.681466 4.213643 32 H 6.491714 7.731846 9.827903 9.944897 11.274132 33 H 4.645795 5.319004 6.721279 7.304402 8.753793 34 H 3.869641 4.581420 6.216958 6.556884 7.921875 35 H 5.999067 7.050081 9.125340 8.865665 9.894034 36 H 1.080600 2.085164 4.450098 3.861548 4.914790 37 H 4.829349 3.479493 1.077155 2.226985 2.930542 38 H 6.191391 4.831784 2.705090 2.735397 2.158495 39 H 8.137889 6.859641 5.045605 4.640005 3.394263 40 H 6.934333 6.174213 5.897638 4.612327 3.394968 41 H 4.461856 3.763248 4.053624 2.659050 2.141224 42 H 2.691051 3.886670 6.089679 5.901609 7.094225 43 H 2.826417 3.561834 5.291885 5.482130 6.803095 26 27 28 29 30 26 C 0.000000 27 C 1.382164 0.000000 28 C 2.403647 1.397481 0.000000 29 C 2.784444 2.422686 1.397917 0.000000 30 C 2.411635 2.784098 2.403345 1.381551 0.000000 31 C 3.708317 2.445285 1.428065 2.447353 3.709079 32 H 12.433684 13.669509 13.855139 12.830331 11.509722 33 H 9.624034 10.973505 11.514222 10.804823 9.432768 34 H 8.924171 10.200745 10.577021 9.753452 8.412187 35 H 11.137091 12.157629 12.067815 10.935521 9.795348 36 H 6.237796 7.306097 7.293513 6.204108 4.908721 37 H 2.876372 4.206335 5.250574 5.288355 4.301536 38 H 1.080437 2.124695 3.376504 3.864792 3.397443 39 H 2.141490 1.079939 2.150594 3.400119 3.864017 40 H 3.864511 3.400000 2.150811 1.080087 2.141486 41 H 3.385842 3.863751 3.386542 2.140731 1.079738 42 H 8.290396 9.438752 9.551433 8.538403 7.254508 43 H 7.803638 9.056823 9.421969 8.617455 7.292205 31 32 33 34 35 31 C 0.000000 32 H 15.206963 0.000000 33 H 12.933764 4.153363 0.000000 34 H 11.961361 4.989694 3.571072 0.000000 35 H 13.271730 5.609918 7.027631 4.251686 0.000000 36 H 8.608859 6.637638 5.409901 4.507176 5.821253 37 H 6.580906 10.688890 7.349591 6.961265 10.045537 38 H 4.567983 12.459314 9.364314 8.836828 11.414574 39 H 2.664439 14.568233 11.700611 11.011353 13.121719 40 H 2.667195 13.148177 11.420117 10.268735 11.054251 41 H 4.585078 10.738142 8.982811 7.862022 8.936669 42 H 10.873457 4.576727 3.828147 4.524141 6.135343 43 H 10.797440 5.146786 2.781270 4.433072 7.180973 36 37 38 39 40 36 H 0.000000 37 H 5.524422 0.000000 38 H 6.589495 2.206218 0.000000 39 H 8.303815 4.648880 2.447916 0.000000 40 H 6.526728 6.309483 4.944825 4.290270 0.000000 41 H 4.100720 4.781305 4.286262 4.943685 2.474128 42 H 2.673713 7.061426 8.455483 10.366625 8.878331 43 H 3.379821 6.115494 7.750730 9.872457 9.150741 41 42 43 41 H 0.000000 42 H 6.519998 0.000000 43 H 6.780514 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): 0.3357611 0.0584816 0.0557221 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 2822.9136787958 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 = 2822.8784612206 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000886 -0.000573 0.000300 Rot= 1.000000 0.000010 -0.000004 -0.000035 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 638. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2910 1276. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 638. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2108 1789. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867347 A.U. after 7 cycles NFock= 7 Conv=0.94D-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 0.000012803 0.000004455 -0.000001410 2 9 -0.000006218 0.000001425 0.000000152 3 9 -0.000005058 0.000002632 0.000003512 4 8 0.000011161 0.000030777 -0.000020113 5 1 -0.000012124 -0.000001300 0.000004233 6 7 -0.000024391 0.000003903 0.000001025 7 7 -0.000018135 0.000004915 0.000002561 8 7 0.000002042 0.000006011 0.000000365 9 7 -0.000004468 -0.000003064 0.000004294 10 7 0.000005026 -0.000003289 -0.000001249 11 6 0.000023894 -0.000012619 0.000003020 12 6 0.000009334 -0.000001998 -0.000005323 13 6 0.000007538 0.000002064 -0.000005466 14 6 0.000002553 -0.000040739 0.000014174 15 6 -0.000008436 0.000022631 -0.000015327 16 6 -0.000005049 -0.000010803 0.000004926 17 6 0.000008703 0.000006701 0.000006969 18 6 -0.000002386 -0.000002669 -0.000002993 19 6 -0.000003929 0.000000207 -0.000004459 20 6 0.000004819 -0.000009563 0.000007634 21 6 -0.000000610 0.000012156 -0.000003371 22 6 -0.000007981 -0.000002446 -0.000004994 23 6 -0.000009945 -0.000001306 0.000014588 24 6 0.000006413 -0.000001440 -0.000007157 25 6 0.000003465 -0.000002416 -0.000000071 26 6 -0.000004358 0.000003510 0.000005380 27 6 0.000004327 -0.000002411 -0.000006182 28 6 0.000001848 0.000000494 0.000003621 29 6 0.000002559 -0.000005940 -0.000000327 30 6 0.000005166 0.000002930 0.000003422 31 6 -0.000000254 0.000004945 0.000002294 32 1 -0.000002657 0.000000702 -0.000000438 33 1 -0.000001562 -0.000002287 -0.000003219 34 1 0.000000100 0.000000688 -0.000000176 35 1 0.000000936 0.000003335 0.000001562 36 1 0.000003368 -0.000000859 -0.000001478 37 1 0.000001906 -0.000000140 -0.000001162 38 1 -0.000001357 -0.000000642 -0.000000217 39 1 0.000001396 -0.000000491 0.000001990 40 1 0.000002452 0.000001105 0.000001675 41 1 0.000001806 -0.000000764 -0.000000212 42 1 -0.000003599 -0.000004471 -0.000001880 43 1 -0.000001098 -0.000003932 -0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040739 RMS 0.000008014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027997 RMS 0.000004431 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 2 4 5 6 7 8 9 10 11 12 13 DE= -3.03D-08 DEPred=-3.20D-08 R= 9.49D-01 Trust test= 9.49D-01 RLast= 2.82D-03 DXMaxT set to 1.56D-01 ITU= 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00174 0.00518 0.00930 0.01195 0.01238 Eigenvalues --- 0.01249 0.01493 0.01633 0.01725 0.01832 Eigenvalues --- 0.01850 0.01882 0.02076 0.02118 0.02123 Eigenvalues --- 0.02146 0.02169 0.02182 0.02188 0.02208 Eigenvalues --- 0.02223 0.02226 0.02252 0.02258 0.02267 Eigenvalues --- 0.02277 0.02301 0.02335 0.02360 0.02468 Eigenvalues --- 0.02514 0.02540 0.02561 0.03400 0.04252 Eigenvalues --- 0.05265 0.05591 0.05912 0.06912 0.07871 Eigenvalues --- 0.08133 0.08321 0.09292 0.12234 0.12772 Eigenvalues --- 0.15757 0.15927 0.15993 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16054 0.16084 0.16097 Eigenvalues --- 0.16279 0.17128 0.21230 0.22038 0.22110 Eigenvalues --- 0.22982 0.23269 0.23593 0.23686 0.23761 Eigenvalues --- 0.24069 0.24405 0.24770 0.24962 0.24986 Eigenvalues --- 0.25085 0.25284 0.25794 0.25866 0.26393 Eigenvalues --- 0.27566 0.28295 0.31521 0.33702 0.34903 Eigenvalues --- 0.35071 0.35449 0.35481 0.35782 0.35811 Eigenvalues --- 0.35877 0.35907 0.35962 0.36004 0.36167 Eigenvalues --- 0.36331 0.36412 0.36965 0.38286 0.38834 Eigenvalues --- 0.40663 0.41323 0.42187 0.42766 0.42954 Eigenvalues --- 0.44516 0.44724 0.45354 0.46124 0.46393 Eigenvalues --- 0.47053 0.47275 0.47340 0.47368 0.49218 Eigenvalues --- 0.49393 0.51301 0.52239 0.52495 0.52832 Eigenvalues --- 0.54243 0.54441 0.54744 0.56204 0.57032 Eigenvalues --- 0.61041 0.68631 1.28806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.19111073D-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: 1.72152 -0.19978 -0.52174 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00086227 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34102 -0.00000 -0.00006 0.00001 -0.00005 3.34097 R2 3.18437 0.00001 -0.00003 0.00002 -0.00001 3.18435 R3 2.54227 0.00000 0.00002 -0.00000 0.00002 2.54229 R4 2.58818 -0.00000 -0.00004 0.00001 -0.00003 2.58815 R5 1.82312 0.00001 0.00000 0.00000 0.00001 1.82313 R6 2.66236 -0.00003 0.00001 -0.00003 -0.00002 2.66234 R7 2.56518 -0.00001 0.00000 -0.00001 -0.00000 2.56518 R8 2.48831 -0.00001 0.00002 -0.00000 0.00002 2.48832 R9 2.55376 -0.00000 -0.00000 0.00000 0.00000 2.55377 R10 2.48860 0.00000 -0.00000 0.00000 0.00000 2.48860 R11 2.54130 0.00001 -0.00001 0.00000 -0.00001 2.54130 R12 2.71831 -0.00000 0.00001 -0.00000 0.00001 2.71832 R13 2.52761 0.00000 0.00002 0.00000 0.00002 2.52762 R14 2.52831 -0.00000 -0.00000 0.00000 0.00000 2.52831 R15 2.18989 -0.00000 -0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03553 R17 2.03332 0.00000 0.00000 -0.00000 0.00000 2.03332 R18 2.91838 0.00000 0.00004 0.00000 0.00005 2.91843 R19 2.04731 -0.00000 0.00001 -0.00001 0.00000 2.04731 R20 2.05647 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94894 0.00001 -0.00002 0.00001 -0.00001 2.94893 R22 2.77743 0.00001 -0.00004 0.00002 -0.00002 2.77741 R23 2.63478 -0.00000 0.00001 -0.00001 -0.00000 2.63478 R24 2.62756 -0.00001 -0.00000 -0.00000 -0.00001 2.62755 R25 2.61352 -0.00000 0.00000 -0.00000 0.00000 2.61352 R26 2.03933 0.00000 0.00001 0.00000 0.00001 2.03934 R27 2.63390 -0.00000 -0.00002 0.00000 -0.00001 2.63388 R28 2.60299 -0.00000 0.00000 -0.00000 0.00000 2.60299 R29 2.05050 -0.00000 0.00000 -0.00000 0.00000 2.05051 R30 2.57458 0.00000 0.00002 -0.00000 0.00001 2.57459 R31 2.60925 0.00001 -0.00001 0.00001 0.00000 2.60925 R32 2.04204 -0.00000 0.00001 -0.00001 0.00001 2.04204 R33 2.63972 -0.00000 0.00003 -0.00001 0.00002 2.63974 R34 2.03553 -0.00000 0.00000 -0.00000 0.00000 2.03553 R35 2.77422 0.00000 -0.00001 0.00001 0.00000 2.77422 R36 2.64028 0.00000 0.00000 0.00000 0.00000 2.64028 R37 2.64158 0.00000 -0.00000 0.00000 -0.00000 2.64158 R38 2.61191 -0.00000 0.00000 -0.00000 -0.00000 2.61191 R39 2.04173 0.00000 -0.00000 -0.00000 -0.00000 2.04173 R40 2.64086 0.00000 -0.00001 0.00000 -0.00001 2.64085 R41 2.04079 0.00000 0.00000 -0.00000 0.00000 2.04079 R42 2.64168 -0.00000 -0.00000 -0.00000 -0.00000 2.64168 R43 2.69865 0.00000 0.00001 -0.00000 0.00001 2.69866 R44 2.61075 -0.00000 0.00001 -0.00000 0.00000 2.61076 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04041 0.00000 -0.00000 -0.00000 -0.00000 2.04041 A1 1.55299 0.00001 0.00000 0.00001 0.00002 1.55301 A2 1.90319 -0.00000 0.00001 -0.00001 -0.00000 1.90319 A3 1.78857 -0.00000 -0.00002 0.00002 0.00000 1.78857 A4 1.78454 -0.00000 -0.00001 0.00002 0.00001 1.78455 A5 1.91553 0.00000 0.00000 -0.00001 -0.00001 1.91552 A6 2.10485 -0.00000 0.00001 0.00001 0.00002 2.10487 A7 2.25509 0.00000 -0.00004 0.00000 -0.00004 2.25505 A8 1.95801 0.00001 -0.00001 0.00002 0.00001 1.95801 A9 2.01110 0.00000 0.00001 -0.00002 -0.00001 2.01110 A10 2.15053 -0.00000 -0.00002 0.00001 -0.00000 2.15052 A11 2.12153 -0.00000 0.00001 0.00001 0.00001 2.12154 A12 1.92490 -0.00000 0.00000 0.00000 0.00000 1.92490 A13 2.21908 -0.00000 -0.00000 -0.00000 -0.00000 2.21908 A14 2.13921 0.00000 -0.00000 0.00000 -0.00000 2.13921 A15 1.93271 0.00000 0.00002 -0.00000 0.00002 1.93273 A16 1.87810 -0.00000 0.00001 -0.00000 0.00001 1.87811 A17 1.91813 0.00000 -0.00002 0.00001 -0.00001 1.91812 A18 1.92704 -0.00000 0.00001 -0.00000 0.00001 1.92704 A19 1.88681 -0.00000 -0.00001 -0.00001 -0.00002 1.88679 A20 1.92136 0.00000 -0.00000 0.00001 0.00000 1.92136 A21 1.83242 -0.00000 0.00004 -0.00002 0.00002 1.83244 A22 1.94703 -0.00001 0.00006 -0.00008 -0.00002 1.94702 A23 1.95879 0.00001 -0.00002 0.00004 0.00002 1.95881 A24 1.91769 0.00001 -0.00005 0.00003 -0.00002 1.91766 A25 1.96294 -0.00000 -0.00013 0.00004 -0.00008 1.96286 A26 1.84702 -0.00001 0.00009 -0.00001 0.00008 1.84710 A27 2.09295 -0.00001 0.00004 -0.00006 -0.00001 2.09294 A28 2.11814 0.00001 -0.00003 0.00004 0.00001 2.11815 A29 2.06852 0.00001 -0.00001 0.00002 0.00000 2.06853 A30 2.07136 -0.00001 0.00001 -0.00001 -0.00000 2.07136 A31 2.13723 0.00000 0.00004 -0.00002 0.00003 2.13726 A32 2.07254 0.00000 -0.00005 0.00002 -0.00002 2.07251 A33 2.06458 0.00000 -0.00002 0.00000 -0.00001 2.06456 A34 2.08943 -0.00000 0.00001 -0.00001 0.00000 2.08944 A35 2.12764 0.00000 0.00001 0.00000 0.00001 2.12765 A36 2.06813 -0.00000 -0.00002 0.00000 -0.00002 2.06811 A37 2.06557 0.00000 0.00002 0.00000 0.00002 2.06559 A38 2.14785 -0.00000 0.00000 -0.00001 -0.00000 2.14785 A39 2.09238 0.00000 0.00002 0.00000 0.00002 2.09240 A40 2.04825 0.00001 -0.00000 0.00002 0.00002 2.04827 A41 2.10108 -0.00000 0.00001 -0.00001 0.00000 2.10108 A42 2.13260 -0.00000 -0.00001 -0.00001 -0.00002 2.13259 A43 2.22816 0.00001 -0.00001 0.00002 0.00001 2.22817 A44 2.04309 -0.00001 0.00004 -0.00002 0.00002 2.04311 A45 2.01179 -0.00000 -0.00003 0.00000 -0.00003 2.01177 A46 1.96726 -0.00001 0.00002 -0.00002 -0.00000 1.96725 A47 2.19257 0.00001 0.00002 0.00001 0.00002 2.19259 A48 2.12211 -0.00000 -0.00003 0.00001 -0.00002 2.12209 A49 1.94961 -0.00001 0.00001 -0.00001 -0.00000 1.94961 A50 2.10153 0.00000 -0.00004 0.00001 -0.00003 2.10150 A51 2.23200 0.00000 0.00003 0.00001 0.00004 2.23204 A52 1.99688 0.00000 -0.00002 0.00000 -0.00002 1.99686 A53 2.09648 -0.00000 -0.00001 -0.00000 -0.00001 2.09646 A54 2.18977 0.00000 0.00003 -0.00000 0.00003 2.18981 A55 2.12152 0.00001 -0.00001 0.00001 0.00001 2.12153 A56 2.07999 -0.00000 0.00001 -0.00001 0.00000 2.08000 A57 2.08167 -0.00000 -0.00000 -0.00001 -0.00001 2.08166 A58 2.10463 0.00000 -0.00000 0.00001 0.00001 2.10463 A59 2.10595 -0.00000 0.00001 -0.00000 0.00001 2.10596 A60 2.07260 -0.00000 -0.00001 -0.00000 -0.00002 2.07258 A61 2.08921 0.00000 -0.00000 0.00000 -0.00000 2.08921 A62 2.10086 0.00000 -0.00001 0.00000 -0.00000 2.10086 A63 2.09311 -0.00000 0.00001 -0.00000 0.00000 2.09311 A64 2.09697 -0.00000 0.00001 -0.00001 0.00000 2.09698 A65 2.09191 0.00000 -0.00000 0.00000 0.00000 2.09191 A66 2.09430 0.00000 -0.00001 0.00000 -0.00000 2.09430 A67 2.08900 0.00000 -0.00001 0.00001 -0.00000 2.08900 A68 2.09262 -0.00000 0.00001 -0.00001 0.00000 2.09262 A69 2.10157 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A70 2.10488 0.00000 0.00000 0.00000 0.00000 2.10489 A71 2.07751 -0.00000 0.00001 -0.00001 0.00001 2.07752 A72 2.10079 0.00000 -0.00002 0.00000 -0.00001 2.10078 A73 3.14102 -0.00000 0.00008 -0.00007 0.00002 3.14103 A74 3.14129 0.00000 0.00060 -0.00037 0.00023 3.14152 D1 -0.00439 0.00001 -0.00022 0.00028 0.00006 -0.00433 D2 3.08386 0.00000 -0.00003 0.00014 0.00011 3.08397 D3 -0.00040 -0.00000 0.00024 -0.00028 -0.00004 -0.00044 D4 3.13296 -0.00000 0.00018 -0.00007 0.00011 3.13308 D5 -2.85257 -0.00000 0.00022 -0.00003 0.00019 -2.85238 D6 -0.77633 -0.00000 0.00021 -0.00005 0.00016 -0.77616 D7 1.29313 -0.00000 0.00035 -0.00009 0.00027 1.29340 D8 0.00393 -0.00001 0.00027 -0.00039 -0.00012 0.00381 D9 3.13801 0.00000 -0.00000 0.00000 -0.00000 3.13801 D10 -0.01245 0.00001 -0.00020 0.00026 0.00006 -0.01240 D11 3.13176 0.00000 -0.00004 0.00010 0.00006 3.13182 D12 -0.01347 -0.00000 0.00007 -0.00016 -0.00009 -0.01356 D13 -3.03364 -0.00000 0.00027 -0.00014 0.00013 -3.03351 D14 0.00590 0.00001 -0.00021 0.00034 0.00013 0.00603 D15 -3.12831 -0.00000 0.00005 -0.00004 0.00001 -3.12830 D16 0.01718 -0.00000 0.00009 -0.00007 0.00002 0.01720 D17 -3.12689 0.00000 -0.00007 0.00008 0.00002 -3.12687 D18 3.02381 -0.00000 -0.00012 -0.00009 -0.00021 3.02360 D19 -0.12026 0.00000 -0.00028 0.00006 -0.00021 -0.12047 D20 1.74900 -0.00000 -0.00022 0.00002 -0.00020 1.74879 D21 -0.35860 0.00000 -0.00024 0.00002 -0.00022 -0.35882 D22 -2.45077 -0.00000 -0.00023 0.00001 -0.00023 -2.45099 D23 -1.24494 0.00000 0.00001 0.00004 0.00005 -1.24489 D24 2.93066 0.00000 -0.00001 0.00004 0.00003 2.93069 D25 0.83849 -0.00000 -0.00000 0.00003 0.00003 0.83851 D26 0.00814 -0.00000 0.00013 -0.00020 -0.00006 0.00807 D27 -3.08256 -0.00000 -0.00004 -0.00007 -0.00011 -3.08267 D28 -0.00860 0.00000 0.00005 -0.00002 0.00003 -0.00857 D29 -3.13951 0.00000 -0.00007 0.00006 -0.00002 -3.13953 D30 1.21202 -0.00001 0.00020 -0.00015 0.00006 1.21207 D31 -0.88383 0.00000 0.00013 -0.00005 0.00008 -0.88375 D32 -2.93637 0.00001 0.00013 -0.00009 0.00004 -2.93633 D33 -2.99288 -0.00001 0.00023 -0.00015 0.00008 -2.99280 D34 1.19446 0.00000 0.00015 -0.00005 0.00010 1.19456 D35 -0.85808 0.00001 0.00016 -0.00009 0.00007 -0.85802 D36 -0.89016 -0.00001 0.00022 -0.00015 0.00008 -0.89008 D37 -2.98600 0.00000 0.00015 -0.00006 0.00010 -2.98591 D38 1.24464 0.00001 0.00015 -0.00009 0.00006 1.24470 D39 -0.06829 0.00000 0.00004 -0.00004 -0.00000 -0.06830 D40 -3.11776 0.00000 0.00006 -0.00011 -0.00005 -3.11781 D41 1.95647 -0.00000 0.00010 -0.00010 -0.00000 1.95646 D42 -1.09300 -0.00000 0.00012 -0.00017 -0.00005 -1.09306 D43 -2.20337 -0.00000 -0.00003 -0.00004 -0.00007 -2.20343 D44 1.03035 -0.00001 -0.00001 -0.00010 -0.00011 1.03024 D45 0.09123 0.00000 -0.00011 0.00012 0.00001 0.09123 D46 -3.03156 0.00000 -0.00014 0.00011 -0.00003 -3.03158 D47 -1.97045 0.00000 -0.00006 0.00009 0.00003 -1.97042 D48 1.18996 0.00000 -0.00009 0.00009 -0.00001 1.18995 D49 2.21877 -0.00000 0.00001 0.00004 0.00005 2.21882 D50 -0.90401 -0.00000 -0.00002 0.00003 0.00002 -0.90400 D51 -3.08150 0.00000 -0.00007 0.00002 -0.00005 -3.08155 D52 -0.00976 -0.00000 -0.00001 -0.00001 -0.00002 -0.00978 D53 -0.02942 0.00000 -0.00009 0.00009 -0.00001 -0.02943 D54 3.04232 0.00000 -0.00003 0.00006 0.00003 3.04234 D55 0.04943 -0.00000 0.00012 -0.00010 0.00002 0.04945 D56 3.13739 -0.00000 0.00011 -0.00001 0.00009 3.13748 D57 -3.00129 -0.00001 0.00013 -0.00016 -0.00003 -3.00132 D58 0.08666 -0.00000 0.00013 -0.00008 0.00005 0.08671 D59 3.13799 0.00000 -0.00003 0.00002 -0.00001 3.13798 D60 -0.06335 -0.00000 0.00001 -0.00003 -0.00002 -0.06336 D61 0.06362 0.00000 -0.00009 0.00005 -0.00004 0.06358 D62 -3.13771 0.00000 -0.00005 0.00000 -0.00005 -3.13776 D63 -3.10135 -0.00000 0.00008 -0.00009 -0.00001 -3.10136 D64 0.09971 -0.00000 0.00003 -0.00004 -0.00000 0.09971 D65 0.10081 -0.00000 0.00004 -0.00005 -0.00000 0.10081 D66 -2.98132 -0.00000 -0.00000 0.00001 0.00001 -2.98131 D67 -0.04364 0.00000 -0.00001 0.00006 0.00005 -0.04360 D68 3.03550 0.00000 0.00003 0.00000 0.00003 3.03554 D69 3.03691 0.00000 -0.00008 0.00009 0.00001 3.03692 D70 -0.04946 0.00000 -0.00007 0.00000 -0.00007 -0.04953 D71 0.09232 0.00001 -0.00026 0.00019 -0.00007 0.09225 D72 -3.10704 0.00000 -0.00005 0.00004 -0.00002 -3.10705 D73 -3.06780 0.00001 -0.00023 0.00019 -0.00004 -3.06783 D74 0.01603 0.00000 -0.00003 0.00004 0.00002 0.01605 D75 0.00519 0.00000 -0.00022 0.00023 0.00001 0.00520 D76 3.13543 0.00000 -0.00009 0.00015 0.00007 3.13550 D77 -3.12741 -0.00000 -0.00016 0.00001 -0.00016 -3.12756 D78 0.00284 -0.00000 -0.00003 -0.00007 -0.00010 0.00274 D79 -3.06825 -0.00001 -0.00114 -0.00021 -0.00135 -3.06959 D80 0.07373 -0.00001 -0.00111 -0.00020 -0.00131 0.07242 D81 0.08529 -0.00001 -0.00127 -0.00013 -0.00140 0.08389 D82 -3.05592 -0.00001 -0.00124 -0.00012 -0.00136 -3.05728 D83 -3.13837 0.00000 -0.00001 0.00001 -0.00000 -3.13838 D84 0.00950 -0.00000 -0.00010 -0.00001 -0.00011 0.00939 D85 0.00284 -0.00000 -0.00004 -0.00000 -0.00004 0.00280 D86 -3.13247 -0.00000 -0.00014 -0.00001 -0.00015 -3.13262 D87 3.13861 -0.00000 0.00001 -0.00001 -0.00000 3.13861 D88 -0.00160 -0.00000 0.00000 -0.00001 -0.00001 -0.00160 D89 -0.00261 0.00000 0.00004 -0.00000 0.00004 -0.00257 D90 3.14037 0.00000 0.00003 0.00000 0.00003 3.14040 D91 -0.00102 0.00000 0.00003 -0.00000 0.00002 -0.00100 D92 -3.14058 -0.00000 -0.00002 0.00000 -0.00002 -3.14060 D93 3.13441 0.00000 0.00012 0.00001 0.00013 3.13454 D94 -0.00516 0.00000 0.00007 0.00001 0.00009 -0.00507 D95 -0.00106 -0.00000 -0.00001 0.00001 -0.00000 -0.00106 D96 3.14133 -0.00000 -0.00004 0.00001 -0.00003 3.14130 D97 3.13852 0.00000 0.00004 0.00001 0.00004 3.13856 D98 -0.00228 0.00000 0.00000 0.00001 0.00002 -0.00226 D99 0.00128 -0.00000 0.00000 -0.00001 -0.00001 0.00128 D100 -3.14118 0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14111 0.00000 0.00004 -0.00002 0.00002 -3.14109 D102 -0.00038 0.00000 0.00003 -0.00001 0.00002 -0.00036 D103 0.00057 -0.00000 -0.00002 0.00001 -0.00001 0.00055 D104 3.14076 -0.00000 -0.00002 0.00001 -0.00001 3.14075 D105 -3.14015 -0.00000 -0.00001 -0.00000 -0.00002 -3.14017 D106 0.00004 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.005169 0.000006 NO RMS Displacement 0.000862 0.000004 NO Predicted change in Energy=-2.698348D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230634 5.334805 7.762544 2 9 0 -0.209531 7.359362 1.458547 3 9 0 3.037018 10.099730 4.839607 4 8 0 2.785856 5.892972 5.091421 5 1 0 1.840360 5.708642 5.038323 6 7 0 4.846732 6.241589 1.500125 7 7 0 4.806750 8.241607 2.548461 8 7 0 4.711845 7.232217 3.441990 9 7 0 1.918571 7.708061 8.768207 10 7 0 -0.158651 9.190279 15.909924 11 6 0 4.889346 7.594960 1.404225 12 6 0 4.724766 6.052014 2.797451 13 6 0 4.467116 7.506043 4.832790 14 6 0 2.978438 7.285798 5.179773 15 6 0 2.077520 8.054752 4.163780 16 6 0 1.283711 7.345829 3.263077 17 6 0 0.550430 8.051444 2.326520 18 6 0 0.526139 9.444894 2.307585 19 6 0 1.350033 10.128335 3.174453 20 6 0 2.125389 9.440381 4.058601 21 6 0 2.627018 7.812737 6.506040 22 6 0 2.251729 7.097346 7.625796 23 6 0 1.774654 5.495574 9.376779 24 6 0 1.657151 6.836744 9.749283 25 6 0 1.270295 7.320359 11.080314 26 6 0 1.073295 6.441808 12.148696 27 6 0 0.705519 6.918683 13.392765 28 6 0 0.530332 8.291896 13.583920 29 6 0 0.727413 9.179351 12.521966 30 6 0 1.094672 8.692353 11.282351 31 6 0 0.150027 8.788175 14.867843 32 1 0 4.990314 8.117241 0.467588 33 1 0 4.646242 5.110237 3.311883 34 1 0 1.268858 6.267313 3.228559 35 1 0 -0.181689 9.938999 1.650135 36 1 0 2.644938 8.886159 6.629108 37 1 0 1.603952 4.622834 9.984602 38 1 0 1.210942 5.377954 12.019820 39 1 0 0.555059 6.236549 14.216370 40 1 0 0.591277 10.239940 12.674306 41 1 0 1.248996 9.367932 10.454336 42 1 0 4.750241 8.535077 5.018962 43 1 0 5.061296 6.837030 5.452175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056458 0.000000 3 F 5.647861 5.429665 0.000000 4 O 2.784730 4.931573 4.221766 0.000000 5 H 2.777309 4.443166 4.555561 0.964759 0.000000 6 N 6.847197 5.178507 5.414098 4.155255 4.673452 7 N 6.501733 5.208584 3.440047 4.008334 4.627612 8 N 5.331394 5.307556 3.602917 2.867687 3.621462 9 N 2.596361 7.621125 4.733382 4.191120 4.232710 10 N 9.324869 14.566988 11.558172 11.686846 11.589200 11 C 7.252949 5.104606 4.637548 4.573494 5.105016 12 C 5.602431 5.277226 4.837655 3.007817 3.668680 13 C 4.277801 5.768713 2.961831 2.344253 3.189473 14 C 3.322091 4.900620 2.835024 1.408850 1.950039 15 C 4.513608 3.610049 2.357820 2.456735 2.515016 16 C 5.018573 2.342281 3.625397 2.776702 2.478253 17 C 6.305042 1.345324 4.085853 4.159423 3.808741 18 C 7.039511 2.368864 3.625529 5.047000 4.810788 19 C 6.693576 3.611618 2.370542 4.865660 4.821630 20 C 5.530463 4.067281 1.369591 3.753271 3.868717 21 C 2.806434 5.807645 2.859272 2.389952 2.683326 22 C 1.767964 6.645405 4.170592 2.856373 2.965256 23 C 1.685087 8.373117 6.586179 4.420944 4.344182 24 C 2.555746 8.514337 6.054423 4.884707 4.847610 25 C 3.984003 9.734978 7.056390 6.340442 6.279193 26 C 4.669392 10.805870 8.405914 7.282803 7.189112 27 C 6.044339 11.977356 9.418676 8.619292 8.517556 28 C 6.747136 12.183665 9.274414 9.108500 9.023115 29 C 6.300183 11.251198 8.074653 8.381555 8.324024 30 C 4.995256 9.999247 6.874764 7.001732 6.960350 31 C 8.169454 13.489997 10.517624 10.531298 10.438401 32 H 8.280952 5.347408 5.182681 5.584518 6.051048 33 H 5.068922 5.663210 5.460640 2.690811 3.348381 34 H 4.727748 2.551694 4.517663 2.431392 1.978377 35 H 8.023681 2.586892 4.534163 6.084333 5.784844 36 H 3.750793 6.100312 2.197452 3.368013 3.643427 37 H 2.416025 9.136242 7.649906 5.191664 5.069571 38 H 4.377903 10.839013 8.785510 7.123785 7.017608 39 H 6.728490 12.829940 10.440689 9.399958 9.282631 40 H 7.132549 11.607423 8.208765 9.011795 8.966667 41 H 4.947269 9.331981 5.937822 6.572529 6.563026 42 H 4.910947 6.217571 2.327110 3.293141 4.056663 43 H 3.950587 6.633515 3.888208 2.489783 3.437873 6 7 8 9 10 6 N 0.000000 7 N 2.258468 0.000000 8 N 2.184120 1.351395 0.000000 9 N 7.971805 6.878335 6.033025 0.000000 10 N 15.536761 14.285793 13.527938 7.583927 0.000000 11 C 1.357433 1.316910 2.077397 7.941444 15.441588 12 C 1.316764 2.205229 1.344796 6.801996 14.339924 13 C 3.584635 2.423750 1.438471 4.692909 12.121768 14 C 4.256842 3.343665 2.455088 3.765433 11.340394 15 C 4.248664 3.176927 2.852579 4.620196 12.010903 16 C 4.125829 3.704713 3.434679 5.553442 12.861771 17 C 4.734629 4.266343 4.385519 6.594320 13.649491 18 C 5.438812 4.453039 4.868567 6.833381 13.621946 19 C 5.489724 3.987544 4.445318 6.121360 12.858783 20 C 4.917700 3.302617 3.456291 5.022360 12.072003 21 C 5.696913 4.538457 3.751254 2.372816 9.904071 22 C 6.707474 5.797999 4.855367 1.337561 8.877899 23 C 8.487395 7.959914 6.845782 2.299168 7.750517 24 C 8.864324 7.984074 7.019223 1.337925 6.840305 25 C 10.282736 9.281580 8.378306 2.432368 5.372488 26 C 11.299158 10.456695 9.469451 3.707505 4.818571 27 C 12.611224 11.669153 10.731582 4.845735 3.499005 28 C 12.994351 11.835186 11.021193 5.045707 2.586907 29 C 12.127663 10.816245 10.105097 4.204076 3.501927 30 C 10.759932 9.500712 8.757122 2.822864 4.820081 31 C 14.395834 13.181464 12.400859 6.442046 1.158837 32 H 2.145885 2.092653 3.115748 8.860210 16.313461 33 H 2.145372 3.227081 2.126977 6.630261 14.087029 34 H 3.973578 4.108168 3.582003 5.760693 13.091927 35 H 6.243266 5.345340 5.872316 7.749525 14.279451 36 H 6.176416 4.662677 4.143108 2.547797 9.699802 37 H 9.226177 8.868463 7.698938 3.331251 7.686206 38 H 11.163728 10.527915 9.448480 4.062404 5.616273 39 H 13.420930 12.579238 11.591268 5.805773 3.478798 40 H 12.607856 11.148824 10.548039 4.840426 3.483304 41 H 10.143747 8.742372 8.107132 2.458970 5.637063 42 H 4.201382 2.488512 2.045912 4.770654 11.964095 43 H 4.002410 3.235612 2.078252 4.650966 11.922674 11 12 13 14 15 11 C 0.000000 12 C 2.085389 0.000000 13 C 3.455611 2.514595 0.000000 14 C 4.242867 3.201147 1.544366 0.000000 15 C 3.966474 3.589669 2.541422 1.560508 0.000000 16 C 4.064235 3.705621 3.552989 2.559184 1.394263 17 C 4.459282 4.652373 4.681802 3.823935 2.389045 18 C 4.824510 5.420339 5.066271 4.350279 2.790114 19 C 4.698770 5.305408 4.398034 3.840967 2.409928 20 C 4.253323 4.452897 3.134440 2.574286 1.390440 21 C 5.585165 4.610241 2.505950 1.469743 2.417995 22 C 6.775883 5.524631 3.588293 2.558642 3.596183 23 C 8.813078 7.231897 5.651475 4.718989 5.815194 24 C 8.981201 7.638981 5.702259 4.777852 5.732198 25 C 10.334391 9.063547 7.020377 6.142909 7.002099 26 C 11.460177 10.046440 8.134684 7.273773 8.207859 27 C 12.715614 11.365128 9.368445 8.529605 9.399319 28 C 12.954988 11.788056 9.627985 8.811081 9.549297 29 C 11.976483 10.969287 8.712563 7.909516 8.540889 30 C 10.638666 9.599089 7.374113 6.539758 7.214332 31 C 14.323196 13.195044 10.999246 10.203713 10.900923 32 H 1.077154 3.124731 4.438727 5.190726 4.706390 33 H 3.141991 1.075988 2.843437 3.317175 3.999278 34 H 4.266002 3.489342 3.786405 2.786971 2.173363 35 H 5.591994 6.363827 6.136771 5.429938 3.869473 36 H 5.831293 5.199967 2.907200 2.184708 2.662902 37 H 9.656616 7.964746 6.561385 5.662771 6.773796 38 H 11.451491 9.892088 8.172198 7.317797 8.344673 39 H 13.593469 12.157805 10.245359 9.414552 10.328520 40 H 12.348444 11.496814 9.164370 8.401995 8.911399 41 H 9.914640 9.039036 6.739784 5.928513 6.479351 42 H 3.737579 3.331870 1.083388 2.173900 2.847013 43 H 4.121884 2.788739 1.088240 2.147998 3.470696 16 17 18 19 20 16 C 0.000000 17 C 1.383015 0.000000 18 C 2.427541 1.393790 0.000000 19 C 2.784707 2.381561 1.377445 0.000000 20 C 2.393413 2.722085 2.371430 1.362415 0.000000 21 C 3.541085 4.673069 4.970377 4.253487 2.981747 22 C 4.475725 5.646861 6.063993 5.460256 4.269737 23 C 6.406389 7.598509 8.193255 7.753169 6.630802 24 C 6.516862 7.602482 7.966210 7.359163 6.275511 25 C 7.817290 8.813716 9.056942 8.390097 7.384452 26 C 8.933966 9.966917 10.303658 9.705879 8.691834 27 C 10.155163 11.125150 11.370802 10.729919 9.772492 28 C 10.391459 11.259985 11.335130 10.601954 9.725993 29 C 9.455067 10.259172 10.219814 9.416168 8.582017 30 C 8.133733 8.995214 9.024189 8.238037 7.335155 31 C 11.748881 12.569323 12.583038 11.830952 11.007595 32 H 4.706245 4.813785 5.007705 4.962184 4.780572 33 H 4.038176 5.137831 6.064084 6.005430 5.065810 34 H 1.079170 2.124366 3.390699 3.862254 3.389834 35 H 3.387257 2.134564 1.085081 2.169232 3.372231 36 H 3.944074 4.857569 4.845313 3.892868 2.680410 37 H 7.259212 8.456447 9.129652 8.760888 7.654943 38 H 8.975432 10.076898 10.551610 10.041214 8.984461 39 H 11.033407 12.027568 12.333430 11.734646 10.766186 40 H 9.870490 10.576760 10.397368 9.530759 8.787672 41 H 7.470228 8.263324 8.179120 7.320185 6.455907 42 H 4.063775 5.012140 5.101213 4.183551 2.937978 43 H 4.395586 5.620714 6.103856 5.458405 4.164017 21 22 23 24 25 21 C 0.000000 22 C 1.380753 0.000000 23 C 3.786411 2.420582 0.000000 24 C 3.523043 2.220503 1.396890 0.000000 25 C 4.796574 3.598144 2.546812 1.468055 0.000000 26 C 6.011079 4.719646 3.011775 2.500809 1.397176 27 C 7.205447 5.973325 4.392770 3.766600 2.414072 28 C 7.397437 6.315806 5.202672 4.253426 2.785583 29 C 6.455037 5.534506 4.955717 3.746998 2.414318 30 C 5.092638 4.153700 3.783250 2.471835 1.397866 31 C 8.775348 7.728085 6.605485 5.681476 4.213652 32 H 6.491594 7.731751 9.827884 9.944823 11.274020 33 H 4.645795 5.319036 6.721418 7.304492 8.753867 34 H 3.869730 4.581559 6.217075 6.557047 7.922056 35 H 5.999136 7.050180 9.125368 8.865750 9.894130 36 H 1.080603 2.085150 4.450074 3.861517 4.914734 37 H 4.829342 3.479482 1.077156 2.227017 2.930624 38 H 6.191544 4.831873 2.705046 2.735418 2.158502 39 H 8.137972 6.859689 5.045602 4.640012 3.394268 40 H 6.934196 6.174176 5.897718 4.612331 3.394971 41 H 4.461683 3.763199 4.053715 2.659061 2.141228 42 H 2.690957 3.886542 6.089602 5.901480 7.094050 43 H 2.826366 3.561750 5.291884 5.482092 6.803032 26 27 28 29 30 26 C 0.000000 27 C 1.382163 0.000000 28 C 2.403644 1.397478 0.000000 29 C 2.784440 2.422682 1.397914 0.000000 30 C 2.411631 2.784096 2.403345 1.381554 0.000000 31 C 3.708319 2.445288 1.428070 2.447353 3.709082 32 H 12.433761 13.669536 13.854968 12.829982 11.509383 33 H 9.624359 10.973785 11.514270 10.804653 9.432580 34 H 8.923987 10.200623 10.577233 9.754001 8.412772 35 H 11.136656 12.157253 12.067939 10.936189 9.796061 36 H 6.237849 7.306118 7.293430 6.203921 4.908519 37 H 2.876380 4.206385 5.250692 5.288514 4.301686 38 H 1.080436 2.124682 3.376492 3.864786 3.397443 39 H 2.141490 1.079940 2.150594 3.400117 3.864017 40 H 3.864507 3.399997 2.150811 1.080088 2.141488 41 H 3.385842 3.863749 3.386537 2.140725 1.079737 42 H 8.290646 9.438912 9.551192 8.537757 7.253824 43 H 7.804085 9.057175 9.421865 8.616899 7.291590 31 32 33 34 35 31 C 0.000000 32 H 15.206771 0.000000 33 H 12.933809 4.153369 0.000000 34 H 11.961583 4.989432 3.571063 0.000000 35 H 13.271859 5.609531 7.027608 4.251681 0.000000 36 H 8.608771 6.637496 5.409879 4.507292 5.821380 37 H 6.581034 10.688868 7.349713 6.961374 10.045570 38 H 4.567974 12.459592 9.364888 8.836322 11.413717 39 H 2.664445 14.568374 11.701034 11.011015 13.121022 40 H 2.667195 13.147675 11.419788 10.269519 11.055333 41 H 4.585074 10.737636 8.982421 7.862956 8.937949 42 H 10.873200 4.576815 3.828115 4.524192 6.135465 43 H 10.797330 5.146853 2.781175 4.433016 7.180990 36 37 38 39 40 36 H 0.000000 37 H 5.524395 0.000000 38 H 6.589661 2.206077 0.000000 39 H 8.303889 4.648883 2.447897 0.000000 40 H 6.526459 6.309667 4.944820 4.290270 0.000000 41 H 4.100381 4.781485 4.286270 4.943684 2.474118 42 H 2.673598 7.061329 8.456126 10.367020 8.877377 43 H 3.379777 6.115455 7.751651 9.873088 9.149866 41 42 43 41 H 0.000000 42 H 6.518869 0.000000 43 H 6.779433 1.779829 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): 0.3357684 0.0584804 0.0557230 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 2822.9178621336 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 = 2822.8826442918 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.001237 -0.000725 0.000404 Rot= 1.000000 0.000013 -0.000005 -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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2086 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2959 849. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867349 A.U. after 7 cycles NFock= 7 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 0.000009187 -0.000004799 -0.000008786 2 9 -0.000003094 0.000005348 0.000003741 3 9 0.000001896 0.000005226 0.000007503 4 8 0.000009654 0.000024180 -0.000017814 5 1 -0.000007410 -0.000000249 0.000008562 6 7 -0.000009642 -0.000000474 0.000011335 7 7 -0.000003587 0.000010732 0.000005263 8 7 -0.000008602 0.000005501 -0.000001751 9 7 -0.000005152 -0.000006195 0.000001922 10 7 -0.000003740 -0.000003725 -0.000001023 11 6 0.000004648 -0.000014142 0.000007243 12 6 0.000006544 -0.000005320 -0.000017364 13 6 0.000006799 -0.000000206 -0.000008397 14 6 0.000015880 -0.000034756 0.000005490 15 6 -0.000010984 0.000022158 -0.000012556 16 6 -0.000006474 -0.000009866 0.000002876 17 6 0.000002908 -0.000001337 0.000002559 18 6 -0.000001106 0.000001823 -0.000000871 19 6 0.000000936 -0.000000432 -0.000004049 20 6 -0.000008370 -0.000010124 0.000001689 21 6 -0.000005518 0.000012908 0.000004150 22 6 -0.000007751 0.000008823 0.000000256 23 6 -0.000006498 0.000003506 0.000019625 24 6 0.000005729 -0.000004168 -0.000013057 25 6 0.000002353 -0.000005360 0.000001059 26 6 -0.000002784 0.000003973 0.000005383 27 6 0.000003521 -0.000004963 -0.000006860 28 6 -0.000006733 0.000002627 0.000007057 29 6 0.000002488 -0.000006286 -0.000003209 30 6 0.000004461 0.000005345 0.000005302 31 6 0.000017174 0.000005227 0.000001061 32 1 -0.000002356 0.000001191 0.000001487 33 1 -0.000003233 -0.000002079 -0.000003524 34 1 0.000002145 0.000002959 -0.000000511 35 1 0.000001682 0.000002026 0.000001365 36 1 0.000003607 -0.000002262 -0.000003829 37 1 0.000001737 0.000000927 -0.000001111 38 1 -0.000000688 -0.000000015 0.000000005 39 1 0.000001165 0.000000182 0.000001366 40 1 0.000002216 0.000000598 0.000001712 41 1 0.000002126 -0.000001562 -0.000000496 42 1 -0.000004289 -0.000004604 -0.000001973 43 1 -0.000000847 -0.000002333 -0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034756 RMS 0.000007535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023374 RMS 0.000004181 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 2 4 5 6 7 8 9 10 11 12 13 14 DE= -2.85D-08 DEPred=-2.70D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.85D-03 DXMaxT set to 1.56D-01 ITU= 0 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00136 0.00519 0.00846 0.01115 0.01237 Eigenvalues --- 0.01257 0.01496 0.01633 0.01765 0.01836 Eigenvalues --- 0.01855 0.01896 0.02074 0.02118 0.02123 Eigenvalues --- 0.02152 0.02163 0.02182 0.02188 0.02210 Eigenvalues --- 0.02223 0.02226 0.02253 0.02258 0.02266 Eigenvalues --- 0.02278 0.02305 0.02355 0.02390 0.02461 Eigenvalues --- 0.02535 0.02546 0.02577 0.03580 0.04474 Eigenvalues --- 0.05301 0.05592 0.06526 0.06848 0.07893 Eigenvalues --- 0.08133 0.08373 0.09280 0.12243 0.12777 Eigenvalues --- 0.15803 0.15938 0.15983 0.16000 0.16002 Eigenvalues --- 0.16003 0.16010 0.16045 0.16085 0.16241 Eigenvalues --- 0.16276 0.17401 0.20857 0.22040 0.22352 Eigenvalues --- 0.22985 0.23079 0.23446 0.23643 0.23783 Eigenvalues --- 0.24063 0.24341 0.24911 0.24964 0.25010 Eigenvalues --- 0.25071 0.25315 0.25854 0.25883 0.26704 Eigenvalues --- 0.28114 0.28706 0.31886 0.33733 0.34898 Eigenvalues --- 0.35178 0.35443 0.35485 0.35781 0.35821 Eigenvalues --- 0.35875 0.35901 0.35957 0.36019 0.36205 Eigenvalues --- 0.36339 0.36422 0.37240 0.38394 0.39160 Eigenvalues --- 0.41054 0.41303 0.41923 0.42217 0.42947 Eigenvalues --- 0.44317 0.44833 0.45291 0.46130 0.46492 Eigenvalues --- 0.47103 0.47213 0.47293 0.47404 0.49252 Eigenvalues --- 0.49458 0.51099 0.52259 0.52547 0.53300 Eigenvalues --- 0.54198 0.54392 0.54783 0.56668 0.57194 Eigenvalues --- 0.60965 0.71565 1.28801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.08954239D-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: 2.47905 -1.47905 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00124825 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34097 0.00001 -0.00008 0.00002 -0.00006 3.34091 R2 3.18435 0.00001 -0.00002 0.00003 0.00001 3.18436 R3 2.54229 -0.00000 0.00003 -0.00000 0.00002 2.54232 R4 2.58815 0.00001 -0.00004 0.00001 -0.00003 2.58812 R5 1.82313 0.00001 0.00001 0.00000 0.00001 1.82314 R6 2.66234 -0.00002 -0.00003 -0.00005 -0.00008 2.66226 R7 2.56518 -0.00000 -0.00000 -0.00000 -0.00001 2.56517 R8 2.48832 -0.00002 0.00003 -0.00002 0.00001 2.48833 R9 2.55377 -0.00001 0.00001 -0.00000 0.00000 2.55377 R10 2.48860 0.00000 0.00000 -0.00000 0.00000 2.48860 R11 2.54130 0.00001 -0.00001 0.00001 -0.00000 2.54130 R12 2.71832 -0.00001 0.00001 -0.00002 -0.00001 2.71831 R13 2.52762 -0.00000 0.00003 -0.00001 0.00002 2.52764 R14 2.52831 -0.00000 0.00000 -0.00000 0.00000 2.52831 R15 2.18988 -0.00000 -0.00000 0.00000 -0.00000 2.18988 R16 2.03553 -0.00000 0.00000 -0.00000 0.00000 2.03553 R17 2.03332 0.00000 0.00000 0.00000 0.00001 2.03333 R18 2.91843 -0.00000 0.00007 -0.00003 0.00004 2.91847 R19 2.04731 -0.00001 0.00000 -0.00001 -0.00000 2.04730 R20 2.05648 0.00000 0.00000 0.00000 0.00001 2.05648 R21 2.94893 0.00001 -0.00002 0.00007 0.00006 2.94899 R22 2.77741 0.00001 -0.00003 0.00001 -0.00001 2.77740 R23 2.63478 0.00000 -0.00000 0.00000 0.00000 2.63478 R24 2.62755 -0.00001 -0.00001 -0.00001 -0.00002 2.62753 R25 2.61352 -0.00000 0.00000 -0.00000 0.00000 2.61352 R26 2.03934 -0.00000 0.00001 -0.00001 -0.00000 2.03933 R27 2.63388 0.00000 -0.00002 0.00000 -0.00002 2.63386 R28 2.60299 -0.00000 0.00000 -0.00001 -0.00000 2.60299 R29 2.05051 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57459 -0.00000 0.00002 -0.00000 0.00002 2.57461 R31 2.60925 0.00001 0.00000 0.00001 0.00001 2.60926 R32 2.04204 -0.00000 0.00001 -0.00001 0.00000 2.04204 R33 2.63974 -0.00001 0.00003 -0.00002 0.00001 2.63975 R34 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R35 2.77422 0.00001 0.00000 0.00001 0.00001 2.77423 R36 2.64028 0.00000 0.00001 -0.00000 0.00001 2.64029 R37 2.64158 0.00000 -0.00000 -0.00000 -0.00000 2.64158 R38 2.61191 -0.00000 -0.00000 -0.00000 -0.00000 2.61191 R39 2.04173 -0.00000 -0.00001 0.00000 -0.00001 2.04172 R40 2.64085 0.00000 -0.00001 0.00000 -0.00000 2.64085 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04080 R42 2.64168 -0.00000 -0.00001 -0.00000 -0.00001 2.64167 R43 2.69866 -0.00000 0.00001 -0.00001 0.00001 2.69867 R44 2.61076 -0.00000 0.00001 -0.00000 0.00001 2.61076 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04041 -0.00000 -0.00000 0.00000 -0.00000 2.04041 A1 1.55301 0.00000 0.00003 -0.00000 0.00002 1.55303 A2 1.90319 -0.00000 -0.00000 -0.00000 -0.00000 1.90319 A3 1.78857 -0.00000 0.00000 0.00001 0.00001 1.78857 A4 1.78455 -0.00001 0.00002 -0.00002 -0.00001 1.78455 A5 1.91552 0.00000 -0.00001 0.00002 0.00001 1.91553 A6 2.10487 -0.00001 0.00003 -0.00002 0.00001 2.10488 A7 2.25505 0.00000 -0.00006 0.00001 -0.00005 2.25500 A8 1.95801 0.00000 0.00001 0.00000 0.00001 1.95802 A9 2.01110 0.00001 -0.00001 0.00001 0.00000 2.01110 A10 2.15052 -0.00000 -0.00001 0.00001 0.00000 2.15052 A11 2.12154 -0.00001 0.00002 -0.00002 -0.00000 2.12154 A12 1.92490 -0.00000 0.00001 -0.00002 -0.00001 1.92489 A13 2.21908 -0.00000 -0.00001 -0.00000 -0.00001 2.21907 A14 2.13921 0.00000 -0.00000 0.00002 0.00002 2.13922 A15 1.93273 -0.00000 0.00002 -0.00002 0.00001 1.93273 A16 1.87811 0.00000 0.00001 0.00001 0.00002 1.87813 A17 1.91812 0.00000 -0.00002 0.00000 -0.00002 1.91810 A18 1.92704 -0.00000 0.00001 -0.00001 -0.00000 1.92704 A19 1.88679 0.00000 -0.00003 0.00000 -0.00003 1.88677 A20 1.92136 0.00000 0.00001 0.00002 0.00002 1.92138 A21 1.83244 -0.00001 0.00003 -0.00003 -0.00001 1.83243 A22 1.94702 -0.00000 -0.00002 -0.00000 -0.00003 1.94699 A23 1.95881 0.00001 0.00003 0.00004 0.00007 1.95888 A24 1.91766 0.00001 -0.00003 -0.00000 -0.00004 1.91763 A25 1.96286 0.00001 -0.00012 0.00005 -0.00007 1.96279 A26 1.84710 -0.00001 0.00012 -0.00005 0.00006 1.84717 A27 2.09294 -0.00001 -0.00002 -0.00003 -0.00005 2.09289 A28 2.11815 0.00000 0.00002 0.00001 0.00003 2.11818 A29 2.06853 0.00001 0.00001 0.00002 0.00003 2.06855 A30 2.07136 -0.00001 -0.00000 -0.00001 -0.00001 2.07134 A31 2.13726 0.00000 0.00004 -0.00002 0.00002 2.13728 A32 2.07251 0.00000 -0.00003 0.00003 -0.00001 2.07251 A33 2.06456 0.00000 -0.00002 0.00001 -0.00001 2.06456 A34 2.08944 -0.00000 0.00001 -0.00001 -0.00001 2.08943 A35 2.12765 0.00000 0.00001 0.00000 0.00002 2.12767 A36 2.06811 0.00000 -0.00002 0.00000 -0.00002 2.06809 A37 2.06559 0.00000 0.00003 0.00000 0.00003 2.06562 A38 2.14785 -0.00000 -0.00001 -0.00000 -0.00001 2.14783 A39 2.09240 -0.00000 0.00003 0.00001 0.00003 2.09243 A40 2.04827 0.00000 0.00003 0.00001 0.00004 2.04831 A41 2.10108 -0.00000 0.00000 -0.00001 -0.00000 2.10108 A42 2.13259 -0.00000 -0.00003 -0.00001 -0.00004 2.13255 A43 2.22817 0.00000 0.00001 -0.00001 0.00001 2.22817 A44 2.04311 -0.00001 0.00003 -0.00002 0.00001 2.04312 A45 2.01177 0.00000 -0.00004 0.00003 -0.00001 2.01176 A46 1.96725 -0.00000 -0.00000 -0.00000 -0.00001 1.96725 A47 2.19259 0.00000 0.00004 -0.00002 0.00002 2.19261 A48 2.12209 0.00000 -0.00003 0.00002 -0.00001 2.12208 A49 1.94961 -0.00000 -0.00001 -0.00001 -0.00002 1.94959 A50 2.10150 0.00000 -0.00005 0.00000 -0.00005 2.10145 A51 2.23204 0.00000 0.00006 0.00001 0.00007 2.23211 A52 1.99686 0.00000 -0.00003 0.00002 -0.00001 1.99685 A53 2.09646 -0.00000 -0.00002 -0.00001 -0.00003 2.09644 A54 2.18981 -0.00000 0.00005 -0.00001 0.00004 2.18984 A55 2.12153 0.00001 0.00001 0.00002 0.00003 2.12155 A56 2.08000 -0.00000 0.00000 -0.00001 -0.00001 2.07999 A57 2.08166 -0.00000 -0.00001 -0.00001 -0.00002 2.08164 A58 2.10463 0.00000 0.00001 0.00001 0.00001 2.10465 A59 2.10596 -0.00000 0.00002 -0.00000 0.00001 2.10597 A60 2.07258 -0.00000 -0.00002 -0.00000 -0.00003 2.07255 A61 2.08921 0.00000 -0.00000 0.00000 0.00000 2.08922 A62 2.10086 0.00000 -0.00000 0.00000 0.00000 2.10086 A63 2.09311 -0.00000 0.00000 -0.00001 -0.00000 2.09311 A64 2.09698 -0.00000 0.00000 -0.00001 -0.00001 2.09697 A65 2.09191 0.00000 0.00000 0.00000 0.00001 2.09192 A66 2.09430 0.00000 -0.00000 0.00001 0.00000 2.09430 A67 2.08900 0.00000 -0.00000 0.00001 0.00001 2.08900 A68 2.09262 -0.00000 0.00000 -0.00001 -0.00000 2.09262 A69 2.10156 -0.00000 -0.00000 0.00000 -0.00000 2.10156 A70 2.10489 0.00000 0.00001 0.00000 0.00001 2.10489 A71 2.07752 -0.00000 0.00001 -0.00001 0.00000 2.07752 A72 2.10078 0.00000 -0.00002 0.00001 -0.00001 2.10077 A73 3.14103 -0.00001 0.00002 -0.00004 -0.00002 3.14102 A74 3.14152 -0.00001 0.00034 -0.00036 -0.00001 3.14151 D1 -0.00433 0.00000 0.00009 -0.00013 -0.00003 -0.00437 D2 3.08397 0.00000 0.00016 -0.00016 0.00001 3.08398 D3 -0.00044 -0.00000 -0.00006 0.00014 0.00007 -0.00036 D4 3.13308 0.00000 0.00017 0.00006 0.00023 3.13331 D5 -2.85238 -0.00000 0.00028 -0.00045 -0.00017 -2.85256 D6 -0.77616 -0.00000 0.00024 -0.00048 -0.00024 -0.77640 D7 1.29340 -0.00001 0.00039 -0.00052 -0.00013 1.29327 D8 0.00381 -0.00000 -0.00018 0.00021 0.00003 0.00384 D9 3.13801 0.00000 -0.00000 -0.00002 -0.00002 3.13799 D10 -0.01240 0.00000 0.00009 -0.00011 -0.00002 -0.01242 D11 3.13182 0.00000 0.00009 -0.00009 0.00000 3.13182 D12 -0.01356 -0.00000 -0.00013 0.00014 0.00001 -0.01354 D13 -3.03351 -0.00000 0.00019 0.00003 0.00022 -3.03329 D14 0.00603 0.00000 0.00019 -0.00022 -0.00003 0.00600 D15 -3.12830 -0.00000 0.00002 0.00001 0.00002 -3.12828 D16 0.01720 -0.00000 0.00002 -0.00002 0.00001 0.01721 D17 -3.12687 0.00000 0.00002 -0.00004 -0.00002 -3.12689 D18 3.02360 -0.00000 -0.00031 0.00010 -0.00022 3.02338 D19 -0.12047 0.00000 -0.00032 0.00007 -0.00024 -0.12071 D20 1.74879 0.00000 -0.00030 0.00013 -0.00017 1.74863 D21 -0.35882 0.00000 -0.00033 0.00015 -0.00018 -0.35900 D22 -2.45099 0.00000 -0.00033 0.00013 -0.00021 -2.45120 D23 -1.24489 -0.00000 0.00007 0.00001 0.00008 -1.24480 D24 2.93069 0.00000 0.00004 0.00003 0.00007 2.93075 D25 0.83851 -0.00000 0.00004 0.00000 0.00004 0.83855 D26 0.00807 -0.00000 -0.00010 0.00008 -0.00002 0.00806 D27 -3.08267 0.00000 -0.00017 0.00011 -0.00006 -3.08273 D28 -0.00857 0.00000 0.00005 0.00003 0.00008 -0.00849 D29 -3.13953 0.00000 -0.00002 -0.00002 -0.00004 -3.13957 D30 1.21207 -0.00000 0.00008 -0.00013 -0.00005 1.21203 D31 -0.88375 -0.00000 0.00011 -0.00010 0.00001 -0.88374 D32 -2.93633 0.00000 0.00006 -0.00007 -0.00001 -2.93634 D33 -2.99280 -0.00000 0.00012 -0.00014 -0.00002 -2.99282 D34 1.19456 -0.00000 0.00015 -0.00011 0.00004 1.19460 D35 -0.85802 0.00000 0.00010 -0.00008 0.00002 -0.85800 D36 -0.89008 -0.00000 0.00011 -0.00012 -0.00001 -0.89009 D37 -2.98591 -0.00000 0.00014 -0.00010 0.00005 -2.98586 D38 1.24470 0.00000 0.00009 -0.00006 0.00003 1.24473 D39 -0.06830 0.00000 -0.00000 -0.00002 -0.00002 -0.06832 D40 -3.11781 -0.00000 -0.00007 0.00002 -0.00006 -3.11787 D41 1.95646 -0.00001 -0.00001 -0.00006 -0.00007 1.95639 D42 -1.09306 -0.00001 -0.00008 -0.00003 -0.00010 -1.09316 D43 -2.20343 -0.00000 -0.00010 -0.00003 -0.00013 -2.20356 D44 1.03024 -0.00000 -0.00017 0.00001 -0.00016 1.03007 D45 0.09123 0.00000 0.00001 -0.00002 -0.00001 0.09123 D46 -3.03158 0.00000 -0.00004 0.00003 -0.00000 -3.03159 D47 -1.97042 0.00000 0.00004 -0.00004 0.00000 -1.97042 D48 1.18995 0.00000 -0.00001 0.00001 0.00000 1.18995 D49 2.21882 -0.00000 0.00007 -0.00003 0.00004 2.21886 D50 -0.90400 -0.00000 0.00002 0.00002 0.00004 -0.90395 D51 -3.08155 0.00000 -0.00008 0.00007 -0.00000 -3.08155 D52 -0.00978 -0.00000 -0.00003 0.00002 -0.00001 -0.00979 D53 -0.02943 0.00000 -0.00001 0.00004 0.00003 -0.02940 D54 3.04234 0.00000 0.00004 -0.00002 0.00002 3.04236 D55 0.04945 -0.00000 0.00003 -0.00006 -0.00003 0.04942 D56 3.13748 -0.00000 0.00014 -0.00017 -0.00003 3.13745 D57 -3.00132 -0.00000 -0.00004 -0.00002 -0.00006 -3.00138 D58 0.08671 -0.00000 0.00007 -0.00013 -0.00006 0.08666 D59 3.13798 0.00000 -0.00001 -0.00001 -0.00002 3.13796 D60 -0.06336 0.00000 -0.00003 0.00005 0.00003 -0.06333 D61 0.06358 0.00000 -0.00006 0.00005 -0.00001 0.06357 D62 -3.13776 0.00000 -0.00007 0.00011 0.00004 -3.13773 D63 -3.10136 -0.00000 -0.00002 0.00000 -0.00002 -3.10138 D64 0.09971 -0.00000 -0.00000 -0.00003 -0.00003 0.09967 D65 0.10081 -0.00000 -0.00000 -0.00006 -0.00007 0.10074 D66 -2.98131 -0.00000 0.00001 -0.00009 -0.00008 -2.98139 D67 -0.04360 0.00000 0.00007 -0.00002 0.00004 -0.04355 D68 3.03554 0.00000 0.00005 0.00001 0.00006 3.03559 D69 3.03692 0.00000 0.00001 0.00001 0.00002 3.03694 D70 -0.04953 0.00000 -0.00010 0.00012 0.00002 -0.04951 D71 0.09225 0.00001 -0.00010 0.00015 0.00005 0.09230 D72 -3.10705 0.00000 -0.00002 0.00012 0.00009 -3.10696 D73 -3.06783 0.00000 -0.00005 0.00010 0.00004 -3.06779 D74 0.01605 0.00000 0.00003 0.00006 0.00009 0.01614 D75 0.00520 0.00000 0.00002 -0.00013 -0.00010 0.00510 D76 3.13550 0.00000 0.00010 -0.00007 0.00002 3.13552 D77 -3.12756 -0.00000 -0.00023 -0.00004 -0.00027 -3.12784 D78 0.00274 -0.00000 -0.00015 0.00001 -0.00015 0.00259 D79 -3.06959 -0.00001 -0.00199 -0.00011 -0.00210 -3.07170 D80 0.07242 -0.00001 -0.00193 -0.00012 -0.00205 0.07037 D81 0.08389 -0.00000 -0.00207 -0.00017 -0.00224 0.08165 D82 -3.05728 -0.00000 -0.00201 -0.00017 -0.00218 -3.05947 D83 -3.13838 0.00000 -0.00000 -0.00000 -0.00000 -3.13838 D84 0.00939 -0.00000 -0.00016 -0.00001 -0.00017 0.00922 D85 0.00280 -0.00000 -0.00006 0.00000 -0.00006 0.00274 D86 -3.13262 -0.00000 -0.00022 -0.00000 -0.00022 -3.13284 D87 3.13861 -0.00000 -0.00000 0.00000 -0.00000 3.13860 D88 -0.00160 -0.00000 -0.00001 -0.00000 -0.00001 -0.00161 D89 -0.00257 0.00000 0.00005 -0.00000 0.00005 -0.00253 D90 3.14040 0.00000 0.00005 -0.00000 0.00005 3.14045 D91 -0.00100 -0.00000 0.00004 -0.00001 0.00003 -0.00097 D92 -3.14060 -0.00000 -0.00003 -0.00000 -0.00003 -3.14064 D93 3.13454 0.00000 0.00019 0.00000 0.00019 3.13473 D94 -0.00507 0.00000 0.00013 0.00001 0.00013 -0.00494 D95 -0.00106 0.00000 -0.00000 0.00001 0.00001 -0.00105 D96 3.14130 0.00000 -0.00004 0.00002 -0.00002 3.14128 D97 3.13856 0.00000 0.00007 0.00000 0.00007 3.13863 D98 -0.00226 0.00000 0.00003 0.00001 0.00004 -0.00222 D99 0.00128 -0.00000 -0.00001 -0.00001 -0.00002 0.00126 D100 -3.14118 -0.00000 -0.00000 0.00000 -0.00000 -3.14118 D101 -3.14109 -0.00000 0.00003 -0.00002 0.00001 -3.14107 D102 -0.00036 -0.00000 0.00004 -0.00001 0.00003 -0.00033 D103 0.00055 0.00000 -0.00002 0.00000 -0.00001 0.00054 D104 3.14075 0.00000 -0.00002 0.00001 -0.00001 3.14074 D105 -3.14017 -0.00000 -0.00002 -0.00000 -0.00003 -3.14020 D106 0.00002 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.007512 0.000006 NO RMS Displacement 0.001248 0.000004 NO Predicted change in Energy=-2.544782D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.231309 5.334802 7.762717 2 9 0 -0.209278 7.358373 1.458344 3 9 0 3.036057 10.099906 4.839644 4 8 0 2.786241 5.893034 5.091404 5 1 0 1.840779 5.708449 5.038462 6 7 0 4.846749 6.242043 1.500182 7 7 0 4.806362 8.242102 2.548422 8 7 0 4.711907 7.232725 3.442016 9 7 0 1.918578 7.708002 8.768240 10 7 0 -0.158762 9.190432 15.909856 11 6 0 4.888929 7.595418 1.404202 12 6 0 4.725058 6.052491 2.797540 13 6 0 4.467089 7.506510 4.832803 14 6 0 2.978448 7.285868 5.179789 15 6 0 2.077355 8.054581 4.163724 16 6 0 1.283838 7.345370 3.262990 17 6 0 0.550392 8.050732 2.326372 18 6 0 0.525664 9.444163 2.307370 19 6 0 1.349249 10.127878 3.174314 20 6 0 2.124768 9.440216 4.058563 21 6 0 2.626977 7.812757 6.506053 22 6 0 2.251920 7.097310 7.625860 23 6 0 1.775320 5.495514 9.376962 24 6 0 1.657365 6.836679 9.749366 25 6 0 1.270412 7.320321 11.080365 26 6 0 1.071189 6.441625 12.148219 27 6 0 0.703371 6.918549 13.392254 28 6 0 0.530343 8.291962 13.583918 29 6 0 0.729611 9.179557 12.522494 30 6 0 1.096904 8.692509 11.282906 31 6 0 0.149976 8.788301 14.867805 32 1 0 4.989599 8.117682 0.467521 33 1 0 4.646912 5.110708 3.312024 34 1 0 1.269334 6.266850 3.228478 35 1 0 -0.182222 9.938046 1.649817 36 1 0 2.644640 8.886187 6.629096 37 1 0 1.605094 4.622722 9.984844 38 1 0 1.206967 5.377583 12.018935 39 1 0 0.551164 6.236288 14.215437 40 1 0 0.595140 10.240305 12.675221 41 1 0 1.252895 9.368209 10.455302 42 1 0 4.749939 8.535616 5.018982 43 1 0 5.061423 6.837630 5.452191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056658 0.000000 3 F 5.647849 5.429677 0.000000 4 O 2.784867 4.931478 4.221796 0.000000 5 H 2.777353 4.443223 4.555559 0.964766 0.000000 6 N 6.847113 5.177968 5.414215 4.155043 4.673330 7 N 6.501704 5.208252 3.440220 4.008212 4.627567 8 N 5.331411 5.307429 3.603133 2.867655 3.621524 9 N 2.596335 7.621324 4.733268 4.191189 4.232671 10 N 9.324923 14.567264 11.557837 11.686949 11.589200 11 C 7.252865 5.104002 4.637657 4.573278 5.104873 12 C 5.602396 5.276973 4.837818 3.007698 3.668673 13 C 4.277783 5.768650 2.962027 2.344233 3.189487 14 C 3.322107 4.900613 2.835106 1.408809 1.950005 15 C 4.513718 3.610052 2.357824 2.456704 2.515050 16 C 5.018727 2.342287 3.625408 2.776615 2.478305 17 C 6.305204 1.345337 4.085852 4.159337 3.808782 18 C 7.039665 2.368861 3.625533 5.046937 4.810816 19 C 6.693657 3.611608 2.370534 4.865602 4.821619 20 C 5.530510 4.067306 1.369572 3.753240 3.868714 21 C 2.806424 5.807768 2.859252 2.389965 2.683290 22 C 1.767933 6.645593 4.170546 2.856440 2.965232 23 C 1.685093 8.373373 6.586132 4.421084 4.344215 24 C 2.555742 8.514550 6.054322 4.884817 4.847593 25 C 3.984017 9.735204 7.056216 6.340547 6.279174 26 C 4.669429 10.805251 8.405890 7.282925 7.188773 27 C 6.044381 11.976835 9.418577 8.619405 8.517270 28 C 6.747182 12.183930 9.274135 9.108607 9.023114 29 C 6.300215 11.252272 8.074213 8.381650 8.324303 30 C 4.995278 10.000402 6.874351 7.001829 6.960678 31 C 8.169508 13.490270 10.517308 10.531404 10.438404 32 H 8.280850 5.346644 5.182760 5.584276 6.050866 33 H 5.068928 5.663100 5.460823 2.690785 3.348472 34 H 4.727941 2.551684 4.517687 2.431304 1.978486 35 H 8.023873 2.586911 4.534150 6.084276 5.784890 36 H 3.750770 6.100470 2.197376 3.368013 3.643395 37 H 2.415999 9.136571 7.649855 5.191778 5.069619 38 H 4.377956 10.837682 8.785677 7.123937 7.016992 39 H 6.728533 12.828903 10.440676 9.400073 9.282165 40 H 7.132580 11.609089 8.208170 9.011879 8.967130 41 H 4.947290 9.333951 5.937227 6.572624 6.563658 42 H 4.910885 6.217546 2.327350 3.293113 4.056657 43 H 3.950515 6.633421 3.888414 2.489755 3.437844 6 7 8 9 10 6 N 0.000000 7 N 2.258467 0.000000 8 N 2.184114 1.351396 0.000000 9 N 7.971693 6.878276 6.033012 0.000000 10 N 15.536629 14.285646 13.527863 7.583905 0.000000 11 C 1.357430 1.316912 2.077395 7.941330 15.441414 12 C 1.316768 2.205236 1.344796 6.801934 14.339846 13 C 3.584604 2.423757 1.438466 4.692885 12.121683 14 C 4.256716 3.343612 2.455109 3.765435 11.340361 15 C 4.248446 3.176766 2.852573 4.620270 12.010912 16 C 4.125428 3.704445 3.434589 5.553573 12.861904 17 C 4.734198 4.266053 4.385431 6.594471 13.649646 18 C 5.438464 4.452800 4.868522 6.833542 13.622058 19 C 5.489530 3.987420 4.445340 6.121433 12.858730 20 C 4.917602 3.302567 3.456362 5.022364 12.071870 21 C 5.696778 4.538381 3.751226 2.372823 9.904031 22 C 6.707351 5.797939 4.855351 1.337570 8.877901 23 C 8.487322 7.959894 6.845804 2.299168 7.750600 24 C 8.864243 7.984046 7.019241 1.337926 6.840330 25 C 10.282644 9.281522 8.378301 2.432352 5.372508 26 C 11.299353 10.457023 9.469881 3.707565 4.818571 27 C 12.611369 11.669405 10.731930 4.845769 3.499006 28 C 12.994238 11.835074 11.021145 5.045687 2.586909 29 C 12.127291 10.815767 10.104648 4.203991 3.501935 30 C 10.759545 9.500218 8.756642 2.822755 4.820092 31 C 14.395709 13.181329 12.400793 6.442025 1.158836 32 H 2.145883 2.092656 3.115747 8.860076 16.313250 33 H 2.145373 3.227095 2.126989 6.630237 14.087016 34 H 3.973100 4.107878 3.581875 5.760850 13.092140 35 H 6.242866 5.345062 5.872243 7.749735 14.279642 36 H 6.176289 4.662594 4.143067 2.547787 9.699698 37 H 9.226051 8.868393 7.698896 3.331269 7.686412 38 H 11.164205 10.528614 9.449322 4.062544 5.616253 39 H 13.421244 12.579715 11.591862 5.805835 3.478795 40 H 12.607291 11.148061 10.547293 4.840304 3.483312 41 H 10.143120 8.741510 8.106247 2.458780 5.637068 42 H 4.201405 2.488573 2.045921 4.770586 11.963916 43 H 4.002397 3.235656 2.078236 4.650936 11.922616 11 12 13 14 15 11 C 0.000000 12 C 2.085394 0.000000 13 C 3.455598 2.514561 0.000000 14 C 4.242737 3.201089 1.544388 0.000000 15 C 3.966200 3.589589 2.541432 1.560537 0.000000 16 C 4.063779 3.705425 3.552938 2.559172 1.394264 17 C 4.458768 4.652182 4.681762 3.823933 2.389036 18 C 4.824069 5.420204 5.066275 4.350308 2.790113 19 C 4.698509 5.305358 4.398077 3.840995 2.409903 20 C 4.253175 4.452906 3.134508 2.574322 1.390429 21 C 5.585029 4.610157 2.505907 1.469735 2.418072 22 C 6.775763 5.524557 3.588257 2.558645 3.596280 23 C 8.813005 7.231871 5.651469 4.719019 5.815316 24 C 8.981117 7.638951 5.702264 4.777872 5.732283 25 C 10.334286 9.063506 7.020358 6.142912 7.002158 26 C 11.460379 10.046760 8.135197 7.273885 8.207689 27 C 12.715756 11.365386 9.368857 8.529683 9.399158 28 C 12.954842 11.787994 9.627924 8.811063 9.549327 29 C 11.976053 10.968904 8.712013 7.909402 8.541137 30 C 10.638226 9.598678 7.373504 6.539639 7.214637 31 C 14.323032 13.194973 10.999168 10.203686 10.900939 32 H 1.077156 3.124737 4.438720 5.190579 4.706066 33 H 3.141997 1.075991 2.843410 3.317174 3.999301 34 H 4.265507 3.489081 3.786325 2.786949 2.173377 35 H 5.591494 6.363663 6.136763 5.429971 3.869478 36 H 5.831161 5.199884 2.907146 2.184705 2.662975 37 H 9.656496 7.964656 6.561309 5.662774 6.773930 38 H 11.451995 9.892754 8.173201 7.318033 8.344353 39 H 13.593792 12.158270 10.246060 9.414683 10.328232 40 H 12.347790 11.496199 9.163468 8.401807 8.911787 41 H 9.913927 9.038319 6.738654 5.928298 6.479916 42 H 3.737636 3.331866 1.083386 2.173915 2.847028 43 H 4.121918 2.788683 1.088243 2.148000 3.470702 16 17 18 19 20 16 C 0.000000 17 C 1.383015 0.000000 18 C 2.427544 1.393780 0.000000 19 C 2.784689 2.381536 1.377443 0.000000 20 C 2.393425 2.722097 2.371460 1.362426 0.000000 21 C 3.541177 4.673176 4.970507 4.253571 2.981786 22 C 4.475864 5.647015 6.064159 5.460350 4.269777 23 C 6.406573 7.598710 8.193449 7.753269 6.630849 24 C 6.517005 7.602640 7.966368 7.359228 6.275517 25 C 7.817426 8.813870 9.057085 8.390127 7.384415 26 C 8.933603 9.966400 10.303162 9.705501 8.691612 27 C 10.154857 11.124702 11.370355 10.729551 9.772256 28 C 10.391600 11.260147 11.335260 10.601936 9.725897 29 C 9.455677 10.259983 10.220586 9.416567 8.582106 30 C 8.134419 8.996113 9.025051 8.238521 7.335306 31 C 11.749018 12.569481 12.583156 11.830911 11.007475 32 H 4.705717 4.813146 5.007125 4.961831 4.780370 33 H 4.038116 5.137775 6.064062 6.005459 5.065884 34 H 1.079169 2.124360 3.390693 3.862235 3.389847 35 H 3.387275 2.134574 1.085080 2.169223 3.372253 36 H 3.944182 4.857704 4.845484 3.892988 2.680458 37 H 7.259431 8.456703 9.129900 8.761023 7.655007 38 H 8.974668 10.075841 10.550627 10.040561 8.984145 39 H 11.032813 12.026723 12.332606 11.734045 10.765848 40 H 9.871426 10.578039 10.398607 9.531451 8.787873 41 H 7.471425 8.264911 8.180675 7.321146 6.456286 42 H 4.063749 5.012131 5.101255 4.183634 2.938066 43 H 4.395514 5.620654 6.103852 5.458451 4.164084 21 22 23 24 25 21 C 0.000000 22 C 1.380761 0.000000 23 C 3.786429 2.420590 0.000000 24 C 3.523060 2.220518 1.396897 0.000000 25 C 4.796570 3.598151 2.546848 1.468060 0.000000 26 C 6.011199 4.719722 3.011776 2.500833 1.397179 27 C 7.205528 5.973379 4.392799 3.766622 2.414082 28 C 7.397410 6.315811 5.202747 4.253448 2.785600 29 C 6.454897 5.534455 4.955811 3.747005 2.414325 30 C 5.092485 4.153637 3.783339 2.471835 1.397866 31 C 8.775312 7.728090 6.605569 5.681502 4.213673 32 H 6.491443 7.731615 9.827792 9.944717 11.273890 33 H 4.645754 5.319000 6.721427 7.304501 8.753871 34 H 3.869822 4.581715 6.217301 6.557229 7.922242 35 H 5.999290 7.050385 9.125614 8.865960 9.894335 36 H 1.080603 2.085150 4.450073 3.861513 4.914695 37 H 4.829343 3.479479 1.077155 2.227058 2.930737 38 H 6.191798 4.832027 2.704987 2.735464 2.158510 39 H 8.138111 6.859770 5.045607 4.640037 3.394278 40 H 6.933973 6.174089 5.897829 4.612334 3.394977 41 H 4.461401 3.763080 4.053827 2.659057 2.141227 42 H 2.690888 3.886469 6.089546 5.901435 7.093970 43 H 2.826310 3.561682 5.291840 5.482091 6.803021 26 27 28 29 30 26 C 0.000000 27 C 1.382161 0.000000 28 C 2.403642 1.397476 0.000000 29 C 2.784426 2.422671 1.397910 0.000000 30 C 2.411619 2.784089 2.403349 1.381556 0.000000 31 C 3.708324 2.445295 1.428074 2.447354 3.709090 32 H 12.433898 13.669616 13.854790 12.829554 11.508955 33 H 9.624733 10.974099 11.514267 10.804330 9.432223 34 H 8.923653 10.200362 10.577444 9.754686 8.413522 35 H 11.136088 12.156746 12.068144 10.937177 9.797139 36 H 6.237976 7.306192 7.293347 6.203672 4.908253 37 H 2.876397 4.206468 5.250881 5.288751 4.301905 38 H 1.080433 2.124662 3.376477 3.864770 3.397438 39 H 2.141490 1.079942 2.150592 3.400108 3.864012 40 H 3.864495 3.399987 2.150806 1.080089 2.141490 41 H 3.385834 3.863742 3.386536 2.140723 1.079737 42 H 8.291202 9.439349 9.551047 8.537002 7.253002 43 H 7.804843 9.057802 9.421823 8.616171 7.290763 31 32 33 34 35 31 C 0.000000 32 H 15.206573 0.000000 33 H 12.933800 4.153375 0.000000 34 H 11.961797 4.988871 3.570949 0.000000 35 H 13.272056 5.608857 7.027564 4.251690 0.000000 36 H 8.608673 6.637352 5.409834 4.507393 5.821578 37 H 6.581240 10.688735 7.349647 6.961636 10.045887 38 H 4.567962 12.460000 9.365615 8.835542 11.412549 39 H 2.664452 14.568615 11.701560 11.010448 13.120048 40 H 2.667191 13.147043 11.419242 10.270533 11.056907 41 H 4.585074 10.736971 8.981765 7.864203 8.939846 42 H 10.873032 4.576888 3.828096 4.524137 6.135495 43 H 10.797278 5.146904 2.781078 4.432903 7.180977 36 37 38 39 40 36 H 0.000000 37 H 5.524385 0.000000 38 H 6.589959 2.205866 0.000000 39 H 8.304046 4.648901 2.447871 0.000000 40 H 6.526080 6.309943 4.944806 4.290262 0.000000 41 H 4.099897 4.781738 4.286274 4.943679 2.474113 42 H 2.673510 7.061202 8.457255 10.367806 8.876166 43 H 3.379723 6.115307 7.753109 9.874134 9.148664 41 42 43 41 H 0.000000 42 H 6.517370 0.000000 43 H 6.777893 1.779844 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): 0.3357766 0.0584793 0.0557238 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 2822.9225495851 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 = 2822.8873313944 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.001872 -0.001031 0.000544 Rot= 1.000000 0.000017 -0.000005 -0.000070 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1497. 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 3.55D-15 for 1497. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3041 2919. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867353 A.U. after 8 cycles NFock= 8 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 0.000012626 -0.000015609 -0.000008939 2 9 0.000000875 0.000009119 0.000009421 3 9 0.000010651 0.000006568 0.000012006 4 8 -0.000002934 0.000002710 -0.000009210 5 1 -0.000000861 -0.000000471 0.000008274 6 7 -0.000011605 -0.000005231 0.000012451 7 7 -0.000008682 0.000008294 0.000004419 8 7 -0.000013567 0.000003576 0.000001647 9 7 -0.000001480 -0.000008901 -0.000004916 10 7 -0.000004133 -0.000001941 0.000001710 11 6 0.000011872 -0.000010955 0.000008458 12 6 0.000008877 -0.000003912 -0.000026509 13 6 0.000004940 -0.000002566 -0.000006953 14 6 0.000028826 -0.000008579 -0.000003931 15 6 -0.000010262 0.000012424 -0.000003074 16 6 -0.000007413 -0.000003999 -0.000000149 17 6 -0.000002259 -0.000012011 -0.000008140 18 6 0.000000435 0.000008142 0.000002709 19 6 0.000005976 -0.000001260 0.000000852 20 6 -0.000019630 -0.000007664 -0.000011412 21 6 -0.000012402 0.000006947 0.000010251 22 6 -0.000010837 0.000023153 0.000003718 23 6 -0.000009788 0.000008285 0.000014626 24 6 0.000008828 -0.000007270 -0.000011313 25 6 0.000001694 -0.000007275 0.000003195 26 6 -0.000001256 0.000002265 0.000003700 27 6 0.000003088 -0.000006591 -0.000004773 28 6 -0.000007039 0.000004918 0.000009924 29 6 0.000003076 -0.000003798 -0.000006043 30 6 0.000002091 0.000008112 0.000006693 31 6 0.000018012 0.000001053 -0.000004481 32 1 -0.000003009 0.000000638 0.000002395 33 1 -0.000003984 0.000000575 -0.000003555 34 1 0.000003601 0.000003536 0.000001661 35 1 0.000000875 0.000000309 0.000001193 36 1 0.000002566 -0.000002589 -0.000004879 37 1 0.000000697 0.000001611 -0.000001187 38 1 -0.000000314 0.000000839 0.000000681 39 1 0.000001355 0.000000489 0.000000060 40 1 0.000002428 -0.000000252 0.000001211 41 1 0.000002022 -0.000001972 0.000000141 42 1 -0.000003168 -0.000002152 -0.000001349 43 1 -0.000000789 0.000001437 -0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028826 RMS 0.000007840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020760 RMS 0.000004208 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 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -3.52D-08 DEPred=-2.54D-08 R= 1.38D+00 Trust test= 1.38D+00 RLast= 4.39D-03 DXMaxT set to 1.56D-01 ITU= 0 0 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00525 0.00763 0.01064 0.01233 Eigenvalues --- 0.01262 0.01530 0.01632 0.01778 0.01836 Eigenvalues --- 0.01856 0.01904 0.02073 0.02118 0.02123 Eigenvalues --- 0.02146 0.02164 0.02182 0.02188 0.02214 Eigenvalues --- 0.02223 0.02225 0.02253 0.02258 0.02262 Eigenvalues --- 0.02290 0.02318 0.02339 0.02362 0.02470 Eigenvalues --- 0.02527 0.02548 0.02566 0.03737 0.04567 Eigenvalues --- 0.05295 0.05601 0.06509 0.06814 0.07892 Eigenvalues --- 0.08174 0.08404 0.09259 0.12245 0.12774 Eigenvalues --- 0.15826 0.15944 0.15974 0.16001 0.16002 Eigenvalues --- 0.16003 0.16010 0.16034 0.16086 0.16222 Eigenvalues --- 0.16308 0.18152 0.20496 0.22039 0.22550 Eigenvalues --- 0.22980 0.23062 0.23363 0.23639 0.23806 Eigenvalues --- 0.24046 0.24217 0.24942 0.24956 0.25026 Eigenvalues --- 0.25165 0.25355 0.25852 0.26009 0.27103 Eigenvalues --- 0.28237 0.29389 0.32524 0.33689 0.34875 Eigenvalues --- 0.35076 0.35436 0.35468 0.35755 0.35812 Eigenvalues --- 0.35875 0.35903 0.35952 0.36020 0.36177 Eigenvalues --- 0.36332 0.36420 0.37160 0.38511 0.39286 Eigenvalues --- 0.41055 0.41429 0.42118 0.42203 0.42949 Eigenvalues --- 0.44056 0.45089 0.45244 0.46131 0.46595 Eigenvalues --- 0.47188 0.47213 0.47307 0.47715 0.49293 Eigenvalues --- 0.49606 0.51001 0.52248 0.52543 0.53420 Eigenvalues --- 0.54266 0.54768 0.54889 0.56981 0.58959 Eigenvalues --- 0.60917 0.70522 1.28899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.34108615D-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: 2.00608 -1.00608 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00121791 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34091 0.00001 -0.00006 0.00004 -0.00002 3.34089 R2 3.18436 0.00001 0.00001 0.00001 0.00003 3.18439 R3 2.54232 -0.00001 0.00002 -0.00002 0.00001 2.54233 R4 2.58812 0.00002 -0.00003 0.00003 -0.00001 2.58811 R5 1.82314 -0.00000 0.00001 0.00000 0.00001 1.82316 R6 2.66226 -0.00000 -0.00008 0.00002 -0.00006 2.66220 R7 2.56517 -0.00000 -0.00001 -0.00000 -0.00001 2.56516 R8 2.48833 -0.00002 0.00001 -0.00002 -0.00001 2.48832 R9 2.55377 -0.00001 0.00000 -0.00001 -0.00000 2.55377 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48861 R11 2.54130 0.00001 -0.00000 0.00001 0.00001 2.54131 R12 2.71831 -0.00001 -0.00001 -0.00000 -0.00001 2.71829 R13 2.52764 -0.00001 0.00002 -0.00002 -0.00000 2.52764 R14 2.52831 -0.00000 0.00000 -0.00000 -0.00000 2.52831 R15 2.18988 0.00000 -0.00000 0.00000 -0.00000 2.18988 R16 2.03553 -0.00000 0.00000 -0.00000 0.00000 2.03553 R17 2.03333 -0.00000 0.00001 -0.00000 0.00000 2.03333 R18 2.91847 -0.00001 0.00004 -0.00002 0.00002 2.91849 R19 2.04730 -0.00000 -0.00000 0.00001 0.00000 2.04730 R20 2.05648 -0.00000 0.00001 -0.00000 0.00000 2.05648 R21 2.94899 0.00001 0.00006 0.00001 0.00007 2.94906 R22 2.77740 0.00001 -0.00001 0.00000 -0.00001 2.77739 R23 2.63478 -0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62753 -0.00000 -0.00002 -0.00001 -0.00003 2.62750 R25 2.61352 -0.00000 0.00000 0.00000 0.00000 2.61352 R26 2.03933 -0.00000 -0.00000 -0.00001 -0.00001 2.03933 R27 2.63386 0.00001 -0.00002 0.00001 -0.00001 2.63385 R28 2.60299 -0.00000 -0.00000 -0.00000 -0.00000 2.60299 R29 2.05050 -0.00000 -0.00000 -0.00000 -0.00000 2.05050 R30 2.57461 -0.00001 0.00002 -0.00001 0.00001 2.57462 R31 2.60926 -0.00000 0.00001 -0.00001 0.00001 2.60927 R32 2.04204 -0.00000 0.00000 -0.00000 -0.00000 2.04204 R33 2.63975 -0.00001 0.00001 -0.00001 -0.00000 2.63975 R34 2.03553 -0.00000 -0.00000 -0.00000 -0.00000 2.03553 R35 2.77423 0.00001 0.00001 0.00001 0.00001 2.77425 R36 2.64029 0.00000 0.00001 -0.00000 0.00000 2.64029 R37 2.64158 0.00000 -0.00000 0.00001 0.00001 2.64159 R38 2.61191 -0.00000 -0.00000 -0.00000 -0.00001 2.61190 R39 2.04172 -0.00000 -0.00001 0.00000 -0.00000 2.04172 R40 2.64085 0.00000 -0.00000 0.00001 0.00000 2.64085 R41 2.04080 -0.00000 0.00000 -0.00000 0.00000 2.04080 R42 2.64167 0.00000 -0.00001 0.00000 -0.00001 2.64166 R43 2.69867 -0.00001 0.00001 -0.00001 -0.00000 2.69867 R44 2.61076 -0.00000 0.00001 -0.00001 -0.00000 2.61076 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04108 R46 2.04041 -0.00000 -0.00000 -0.00000 -0.00000 2.04040 A1 1.55303 -0.00000 0.00002 -0.00002 0.00000 1.55303 A2 1.90319 0.00000 -0.00000 0.00002 0.00001 1.90320 A3 1.78857 -0.00000 0.00001 -0.00001 -0.00000 1.78857 A4 1.78455 -0.00001 -0.00001 -0.00000 -0.00001 1.78454 A5 1.91553 0.00000 0.00001 -0.00001 -0.00000 1.91553 A6 2.10488 -0.00001 0.00001 -0.00002 -0.00001 2.10488 A7 2.25500 0.00001 -0.00005 0.00004 -0.00001 2.25500 A8 1.95802 0.00000 0.00001 -0.00001 0.00000 1.95803 A9 2.01110 0.00001 0.00000 0.00001 0.00001 2.01111 A10 2.15052 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12154 -0.00001 -0.00000 -0.00001 -0.00001 2.12153 A12 1.92489 0.00000 -0.00001 0.00001 0.00000 1.92489 A13 2.21907 -0.00000 -0.00001 -0.00001 -0.00002 2.21905 A14 2.13922 0.00000 0.00002 -0.00000 0.00001 2.13924 A15 1.93273 -0.00000 0.00001 -0.00000 0.00001 1.93274 A16 1.87813 0.00000 0.00002 -0.00001 0.00001 1.87813 A17 1.91810 0.00000 -0.00002 0.00003 0.00001 1.91810 A18 1.92704 -0.00000 -0.00000 -0.00002 -0.00003 1.92701 A19 1.88677 0.00000 -0.00003 0.00002 -0.00001 1.88675 A20 1.92138 -0.00000 0.00002 -0.00000 0.00002 1.92141 A21 1.83243 -0.00000 -0.00001 0.00004 0.00003 1.83246 A22 1.94699 0.00000 -0.00003 0.00004 0.00002 1.94701 A23 1.95888 -0.00000 0.00007 -0.00002 0.00004 1.95892 A24 1.91763 0.00000 -0.00004 -0.00002 -0.00006 1.91757 A25 1.96279 0.00001 -0.00007 0.00004 -0.00002 1.96277 A26 1.84717 -0.00001 0.00006 -0.00007 -0.00001 1.84716 A27 2.09289 0.00000 -0.00005 0.00003 -0.00002 2.09286 A28 2.11818 -0.00000 0.00003 -0.00005 -0.00002 2.11816 A29 2.06855 0.00000 0.00003 0.00001 0.00004 2.06859 A30 2.07134 -0.00000 -0.00001 -0.00001 -0.00002 2.07132 A31 2.13728 -0.00000 0.00002 -0.00002 0.00001 2.13728 A32 2.07251 0.00001 -0.00001 0.00003 0.00002 2.07252 A33 2.06456 0.00000 -0.00001 0.00001 0.00000 2.06456 A34 2.08943 -0.00000 -0.00001 -0.00001 -0.00002 2.08941 A35 2.12767 -0.00000 0.00002 -0.00000 0.00001 2.12768 A36 2.06809 0.00000 -0.00002 0.00001 -0.00001 2.06808 A37 2.06562 -0.00000 0.00003 -0.00001 0.00002 2.06565 A38 2.14783 -0.00000 -0.00001 0.00000 -0.00001 2.14783 A39 2.09243 -0.00000 0.00003 -0.00001 0.00002 2.09245 A40 2.04831 -0.00000 0.00004 -0.00003 0.00001 2.04832 A41 2.10108 0.00000 -0.00000 0.00002 0.00002 2.10109 A42 2.13255 0.00000 -0.00004 0.00001 -0.00003 2.13252 A43 2.22817 -0.00001 0.00001 -0.00004 -0.00003 2.22814 A44 2.04312 -0.00000 0.00001 -0.00000 0.00000 2.04312 A45 2.01176 0.00001 -0.00001 0.00004 0.00003 2.01179 A46 1.96725 -0.00000 -0.00001 0.00001 0.00000 1.96725 A47 2.19261 -0.00001 0.00002 -0.00004 -0.00002 2.19259 A48 2.12208 0.00001 -0.00001 0.00002 0.00001 2.12209 A49 1.94959 -0.00000 -0.00002 0.00001 -0.00001 1.94958 A50 2.10145 0.00000 -0.00005 -0.00000 -0.00005 2.10140 A51 2.23211 0.00000 0.00007 -0.00000 0.00006 2.23217 A52 1.99685 0.00000 -0.00001 0.00001 0.00000 1.99685 A53 2.09644 -0.00000 -0.00003 -0.00000 -0.00003 2.09640 A54 2.18984 -0.00000 0.00004 -0.00001 0.00003 2.18988 A55 2.12155 0.00000 0.00003 0.00000 0.00003 2.12158 A56 2.07999 -0.00000 -0.00001 -0.00000 -0.00001 2.07998 A57 2.08164 -0.00000 -0.00002 -0.00000 -0.00002 2.08162 A58 2.10465 0.00000 0.00001 0.00000 0.00001 2.10466 A59 2.10597 0.00000 0.00001 0.00000 0.00001 2.10599 A60 2.07255 -0.00000 -0.00003 -0.00000 -0.00003 2.07253 A61 2.08922 0.00000 0.00000 0.00000 0.00001 2.08922 A62 2.10086 0.00000 0.00000 -0.00000 -0.00000 2.10086 A63 2.09311 -0.00000 -0.00000 -0.00000 -0.00001 2.09310 A64 2.09697 -0.00000 -0.00001 -0.00001 -0.00001 2.09695 A65 2.09192 0.00000 0.00001 -0.00000 0.00001 2.09193 A66 2.09430 0.00000 0.00000 0.00001 0.00001 2.09431 A67 2.08900 0.00000 0.00001 0.00000 0.00001 2.08901 A68 2.09262 -0.00000 -0.00000 -0.00000 -0.00001 2.09261 A69 2.10156 -0.00000 -0.00000 0.00000 -0.00000 2.10156 A70 2.10489 0.00000 0.00001 0.00000 0.00001 2.10490 A71 2.07752 -0.00000 0.00000 -0.00001 -0.00001 2.07751 A72 2.10077 0.00000 -0.00001 0.00001 -0.00000 2.10077 A73 3.14102 -0.00000 -0.00002 -0.00002 -0.00004 3.14098 A74 3.14151 -0.00001 -0.00001 -0.00004 -0.00005 3.14146 D1 -0.00437 0.00000 -0.00003 0.00014 0.00010 -0.00426 D2 3.08398 0.00000 0.00001 0.00004 0.00005 3.08403 D3 -0.00036 -0.00000 0.00008 -0.00015 -0.00007 -0.00044 D4 3.13331 -0.00000 0.00023 -0.00004 0.00019 3.13350 D5 -2.85256 -0.00000 -0.00018 -0.00027 -0.00045 -2.85301 D6 -0.77640 -0.00000 -0.00024 -0.00026 -0.00049 -0.77689 D7 1.29327 -0.00001 -0.00013 -0.00034 -0.00047 1.29280 D8 0.00384 -0.00001 0.00003 -0.00015 -0.00012 0.00373 D9 3.13799 0.00000 -0.00002 0.00003 0.00001 3.13800 D10 -0.01242 0.00000 -0.00002 0.00006 0.00004 -0.01238 D11 3.13182 0.00000 0.00000 0.00005 0.00005 3.13186 D12 -0.01354 -0.00000 0.00001 -0.00011 -0.00010 -0.01365 D13 -3.03329 -0.00001 0.00022 -0.00022 0.00001 -3.03328 D14 0.00600 0.00001 -0.00003 0.00016 0.00014 0.00614 D15 -3.12828 -0.00000 0.00002 -0.00001 0.00001 -3.12827 D16 0.01721 -0.00000 0.00001 0.00003 0.00004 0.01724 D17 -3.12689 0.00000 -0.00002 0.00005 0.00003 -3.12685 D18 3.02338 0.00000 -0.00022 0.00014 -0.00008 3.02330 D19 -0.12071 0.00000 -0.00024 0.00016 -0.00009 -0.12080 D20 1.74863 0.00000 -0.00017 0.00008 -0.00009 1.74854 D21 -0.35900 0.00000 -0.00018 0.00012 -0.00006 -0.35906 D22 -2.45120 0.00000 -0.00021 0.00011 -0.00009 -2.45130 D23 -1.24480 -0.00000 0.00008 -0.00004 0.00004 -1.24476 D24 2.93075 0.00000 0.00007 0.00000 0.00007 2.93083 D25 0.83855 -0.00000 0.00004 -0.00000 0.00004 0.83859 D26 0.00806 -0.00000 -0.00002 -0.00009 -0.00011 0.00795 D27 -3.08273 0.00000 -0.00006 0.00001 -0.00005 -3.08278 D28 -0.00849 -0.00000 0.00008 -0.00003 0.00005 -0.00844 D29 -3.13957 0.00000 -0.00004 0.00002 -0.00003 -3.13960 D30 1.21203 0.00000 -0.00005 0.00010 0.00005 1.21208 D31 -0.88374 -0.00000 0.00001 0.00004 0.00005 -0.88370 D32 -2.93634 0.00000 -0.00001 0.00012 0.00011 -2.93622 D33 -2.99282 0.00000 -0.00002 0.00007 0.00005 -2.99277 D34 1.19460 -0.00000 0.00004 0.00000 0.00004 1.19464 D35 -0.85800 0.00000 0.00002 0.00009 0.00011 -0.85789 D36 -0.89009 -0.00000 -0.00001 0.00006 0.00005 -0.89004 D37 -2.98586 -0.00000 0.00005 -0.00000 0.00004 -2.98582 D38 1.24473 0.00000 0.00003 0.00008 0.00011 1.24484 D39 -0.06832 -0.00000 -0.00002 0.00004 0.00002 -0.06829 D40 -3.11787 -0.00000 -0.00006 0.00014 0.00009 -3.11778 D41 1.95639 -0.00000 -0.00007 0.00010 0.00003 1.95643 D42 -1.09316 -0.00000 -0.00010 0.00020 0.00010 -1.09306 D43 -2.20356 0.00000 -0.00013 0.00009 -0.00003 -2.20359 D44 1.03007 0.00000 -0.00016 0.00019 0.00003 1.03010 D45 0.09123 0.00000 -0.00001 0.00008 0.00007 0.09130 D46 -3.03159 0.00000 -0.00000 0.00011 0.00010 -3.03148 D47 -1.97042 0.00000 0.00000 0.00002 0.00002 -1.97040 D48 1.18995 0.00000 0.00000 0.00005 0.00005 1.19000 D49 2.21886 0.00000 0.00004 0.00007 0.00011 2.21897 D50 -0.90395 0.00000 0.00004 0.00010 0.00014 -0.90381 D51 -3.08155 0.00000 -0.00000 0.00009 0.00009 -3.08146 D52 -0.00979 0.00000 -0.00001 0.00006 0.00004 -0.00975 D53 -0.02940 0.00000 0.00003 -0.00001 0.00002 -0.02938 D54 3.04236 -0.00000 0.00002 -0.00004 -0.00002 3.04234 D55 0.04942 -0.00000 -0.00003 -0.00008 -0.00011 0.04930 D56 3.13745 -0.00000 -0.00003 -0.00012 -0.00015 3.13731 D57 -3.00138 -0.00000 -0.00006 0.00001 -0.00005 -3.00143 D58 0.08666 -0.00000 -0.00006 -0.00002 -0.00008 0.08657 D59 3.13796 0.00000 -0.00002 0.00005 0.00003 3.13799 D60 -0.06333 0.00000 0.00003 0.00002 0.00005 -0.06329 D61 0.06357 0.00000 -0.00001 0.00009 0.00008 0.06365 D62 -3.13773 0.00000 0.00004 0.00005 0.00009 -3.13764 D63 -3.10138 -0.00000 -0.00002 -0.00002 -0.00005 -3.10143 D64 0.09967 -0.00000 -0.00003 -0.00005 -0.00008 0.09960 D65 0.10074 -0.00000 -0.00007 0.00001 -0.00006 0.10069 D66 -2.98139 -0.00000 -0.00008 -0.00001 -0.00009 -2.98148 D67 -0.04355 -0.00000 0.00004 -0.00005 -0.00000 -0.04355 D68 3.03559 -0.00000 0.00006 -0.00002 0.00004 3.03563 D69 3.03694 0.00000 0.00002 0.00001 0.00004 3.03698 D70 -0.04951 0.00000 0.00002 0.00005 0.00007 -0.04944 D71 0.09230 0.00001 0.00005 0.00014 0.00019 0.09249 D72 -3.10696 0.00000 0.00009 0.00003 0.00013 -3.10683 D73 -3.06779 0.00000 0.00004 0.00012 0.00016 -3.06763 D74 0.01614 0.00000 0.00009 0.00001 0.00010 0.01624 D75 0.00510 0.00000 -0.00010 0.00014 0.00003 0.00513 D76 3.13552 0.00000 0.00002 0.00009 0.00011 3.13564 D77 -3.12784 -0.00000 -0.00028 0.00002 -0.00026 -3.12810 D78 0.00259 -0.00000 -0.00015 -0.00003 -0.00018 0.00241 D79 -3.07170 -0.00000 -0.00212 -0.00004 -0.00216 -3.07386 D80 0.07037 -0.00000 -0.00206 -0.00004 -0.00211 0.06826 D81 0.08165 -0.00000 -0.00225 0.00001 -0.00225 0.07941 D82 -3.05947 -0.00000 -0.00220 0.00001 -0.00219 -3.06166 D83 -3.13838 0.00000 -0.00000 -0.00000 -0.00001 -3.13839 D84 0.00922 -0.00000 -0.00017 -0.00000 -0.00017 0.00905 D85 0.00274 -0.00000 -0.00006 -0.00000 -0.00006 0.00268 D86 -3.13284 -0.00000 -0.00023 -0.00000 -0.00023 -3.13307 D87 3.13860 -0.00000 -0.00000 0.00000 0.00000 3.13861 D88 -0.00161 -0.00000 -0.00001 -0.00000 -0.00001 -0.00162 D89 -0.00253 0.00000 0.00005 0.00001 0.00005 -0.00247 D90 3.14045 0.00000 0.00005 -0.00000 0.00004 3.14049 D91 -0.00097 -0.00000 0.00003 -0.00000 0.00003 -0.00094 D92 -3.14064 -0.00000 -0.00003 -0.00000 -0.00003 -3.14067 D93 3.13473 0.00000 0.00019 -0.00000 0.00019 3.13492 D94 -0.00494 0.00000 0.00013 -0.00000 0.00013 -0.00481 D95 -0.00105 0.00000 0.00001 0.00000 0.00001 -0.00104 D96 3.14128 0.00000 -0.00002 0.00000 -0.00002 3.14127 D97 3.13863 0.00000 0.00007 0.00000 0.00007 3.13870 D98 -0.00222 0.00000 0.00004 0.00000 0.00004 -0.00218 D99 0.00126 -0.00000 -0.00002 -0.00000 -0.00002 0.00124 D100 -3.14118 -0.00000 -0.00000 0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00001 -0.00000 0.00001 -3.14107 D102 -0.00033 -0.00000 0.00003 0.00000 0.00003 -0.00031 D103 0.00054 0.00000 -0.00001 -0.00000 -0.00001 0.00053 D104 3.14074 0.00000 -0.00001 0.00000 -0.00000 3.14073 D105 -3.14020 -0.00000 -0.00003 -0.00000 -0.00003 -3.14023 D106 -0.00000 -0.00000 -0.00002 0.00000 -0.00002 -0.00002 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.007340 0.000006 NO RMS Displacement 0.001218 0.000004 NO Predicted change in Energy=-2.170554D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232380 5.334812 7.762987 2 9 0 -0.209321 7.357499 1.458388 3 9 0 3.035472 10.099886 4.839540 4 8 0 2.786597 5.893016 5.091514 5 1 0 1.841154 5.708161 5.039040 6 7 0 4.846721 6.242593 1.500088 7 7 0 4.805890 8.242628 2.548365 8 7 0 4.711852 7.233212 3.441955 9 7 0 1.918585 7.707966 8.768270 10 7 0 -0.159127 9.190537 15.909726 11 6 0 4.888594 7.595974 1.404135 12 6 0 4.725231 6.052987 2.797453 13 6 0 4.467037 7.506907 4.832754 14 6 0 2.978465 7.285868 5.179828 15 6 0 2.077164 8.054356 4.163721 16 6 0 1.283789 7.344902 3.263049 17 6 0 0.550253 8.050058 2.326347 18 6 0 0.525335 9.443478 2.307162 19 6 0 1.348780 10.127404 3.174069 20 6 0 2.124350 9.439974 4.058460 21 6 0 2.626934 7.812786 6.506059 22 6 0 2.252174 7.097305 7.625948 23 6 0 1.776191 5.495478 9.377194 24 6 0 1.657674 6.836630 9.749464 25 6 0 1.270553 7.320288 11.080417 26 6 0 1.069136 6.441457 12.147750 27 6 0 0.701212 6.918423 13.391732 28 6 0 0.530246 8.292028 13.583885 29 6 0 0.731669 9.179754 12.522982 30 6 0 1.099058 8.692662 11.283440 31 6 0 0.149757 8.788412 14.867716 32 1 0 4.989022 8.118285 0.467454 33 1 0 4.647395 5.111166 3.311916 34 1 0 1.269499 6.266380 3.228630 35 1 0 -0.182550 9.937200 1.649489 36 1 0 2.644261 8.886235 6.628985 37 1 0 1.606514 4.622638 9.985160 38 1 0 1.203117 5.377237 12.018076 39 1 0 0.547280 6.236041 14.214495 40 1 0 0.598790 10.240650 12.676079 41 1 0 1.256697 9.368472 10.456240 42 1 0 4.749600 8.536091 5.018936 43 1 0 5.061573 6.838170 5.452104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056992 0.000000 3 F 5.647781 5.429692 0.000000 4 O 2.784873 4.931515 4.221752 0.000000 5 H 2.777109 4.443628 4.555595 0.964773 0.000000 6 N 6.847098 5.177674 5.413988 4.155075 4.673673 7 N 6.501587 5.208056 3.439952 4.008220 4.627812 8 N 5.331325 5.307346 3.602959 2.867713 3.621790 9 N 2.596328 7.621364 4.733248 4.191185 4.232302 10 N 9.324981 14.567214 11.557742 11.686944 11.588783 11 C 7.252815 5.103778 4.637417 4.573316 5.105218 12 C 5.602376 5.276803 4.837644 3.007758 3.668994 13 C 4.277611 5.768621 2.961920 2.344244 3.189561 14 C 3.322043 4.900635 2.835092 1.408776 1.949989 15 C 4.513837 3.610048 2.357813 2.456722 2.515256 16 C 5.018936 2.342293 3.625418 2.776632 2.478652 17 C 6.305487 1.345341 4.085860 4.159353 3.809148 18 C 7.039969 2.368849 3.625548 5.046950 4.811146 19 C 6.693867 3.611594 2.370545 4.865589 4.821852 20 C 5.530600 4.067320 1.369567 3.753223 3.868871 21 C 2.806402 5.807806 2.859199 2.389968 2.683103 22 C 1.767923 6.645709 4.170506 2.856445 2.964920 23 C 1.685107 8.373581 6.586097 4.421087 4.343851 24 C 2.555746 8.514630 6.054298 4.884811 4.847186 25 C 3.984039 9.735237 7.056178 6.340541 6.278756 26 C 4.669469 10.804445 8.405981 7.282920 7.188010 27 C 6.044425 11.976083 9.418624 8.619392 8.516553 28 C 6.747239 12.183923 9.274054 9.108608 9.022706 29 C 6.300258 11.253058 8.073997 8.381652 8.324200 30 C 4.995313 10.001308 6.874142 7.001839 6.960638 31 C 8.169569 13.490238 10.517207 10.531400 10.437991 32 H 8.280797 5.346355 5.182493 5.584301 6.051211 33 H 5.068960 5.662974 5.460702 2.690879 3.348783 34 H 4.728144 2.551707 4.517684 2.431321 1.978884 35 H 8.024258 2.586908 4.534155 6.084308 5.785258 36 H 3.750761 6.100412 2.197296 3.368002 3.643221 37 H 2.415978 9.136879 7.649809 5.191746 5.069272 38 H 4.378009 10.836209 8.785917 7.123953 7.015950 39 H 6.728576 12.827641 10.440795 9.400053 9.281258 40 H 7.132625 11.610434 8.207837 9.011884 8.967235 41 H 4.947321 9.335661 5.936862 6.572647 6.563957 42 H 4.910641 6.217513 2.327203 3.293098 4.056679 43 H 3.950266 6.633385 3.888331 2.489751 3.437825 6 7 8 9 10 6 N 0.000000 7 N 2.258472 0.000000 8 N 2.184115 1.351395 0.000000 9 N 7.971685 6.878198 6.033023 0.000000 10 N 15.536620 14.285514 13.527856 7.583884 0.000000 11 C 1.357425 1.316914 2.077388 7.941283 15.441317 12 C 1.316763 2.205239 1.344802 6.801976 14.339905 13 C 3.584593 2.423745 1.438459 4.692901 12.121688 14 C 4.256676 3.343571 2.455118 3.765426 11.340325 15 C 4.248278 3.176597 2.852508 4.620282 12.010851 16 C 4.125239 3.704306 3.434544 5.553579 12.861836 17 C 4.733843 4.265774 4.385285 6.594523 13.649620 18 C 5.437960 4.452344 4.868260 6.833672 13.622123 19 C 5.489040 3.986916 4.445039 6.121556 12.858790 20 C 4.917297 3.302223 3.456160 5.022400 12.071827 21 C 5.696727 4.538277 3.751203 2.372835 9.904004 22 C 6.707336 5.797851 4.855335 1.337569 8.877893 23 C 8.487351 7.959825 6.845794 2.299168 7.750671 24 C 8.864260 7.983979 7.019256 1.337925 6.840356 25 C 10.282660 9.281445 8.378319 2.432337 5.372527 26 C 11.299663 10.457329 9.470328 3.707626 4.818562 27 C 12.611629 11.669641 10.732306 4.845800 3.498997 28 C 12.994240 11.834960 11.021146 5.045667 2.586908 29 C 12.127025 10.815288 10.104253 4.203901 3.501953 30 C 10.759265 9.499719 8.756207 2.822645 4.820107 31 C 14.395699 13.181194 12.400782 6.442000 1.158835 32 H 2.145880 2.092651 3.115739 8.859994 16.313091 33 H 2.145361 3.227102 2.127003 6.630353 14.087184 34 H 3.973026 4.107844 3.581908 5.760824 13.092054 35 H 6.242276 5.344538 5.871938 7.749923 14.279791 36 H 6.176184 4.662438 4.143015 2.547835 9.699678 37 H 9.226030 8.868272 7.698815 3.331285 7.686591 38 H 11.164800 10.529287 9.450171 4.062688 5.616218 39 H 13.421676 12.580173 11.592482 5.805894 3.478774 40 H 12.606829 11.147303 10.546612 4.840177 3.483339 41 H 10.142586 8.740640 8.105408 2.458581 5.637085 42 H 4.201411 2.488575 2.045920 4.770529 11.963830 43 H 4.002411 3.235672 2.078235 4.651009 11.922719 11 12 13 14 15 11 C 0.000000 12 C 2.085385 0.000000 13 C 3.455585 2.514557 0.000000 14 C 4.242713 3.201078 1.544398 0.000000 15 C 3.966052 3.589488 2.541416 1.560573 0.000000 16 C 4.063646 3.705313 3.552926 2.559190 1.394266 17 C 4.458460 4.651954 4.681697 3.823945 2.389021 18 C 4.823562 5.419865 5.066156 4.350326 2.790098 19 C 4.697987 5.305011 4.397928 3.840999 2.409873 20 C 4.252860 4.452684 3.134400 2.574325 1.390411 21 C 5.584956 4.610152 2.505891 1.469730 2.418088 22 C 6.775716 5.524579 3.588220 2.558624 3.596330 23 C 8.812990 7.231918 5.651410 4.718987 5.815388 24 C 8.981089 7.639009 5.702266 4.777853 5.732308 25 C 10.334246 9.063572 7.020373 6.142890 7.002154 26 C 11.460646 10.047188 8.135729 7.273960 8.207452 27 C 12.715963 11.365758 9.369305 8.529729 9.398924 28 C 12.954767 11.788058 9.627930 8.811033 9.549289 29 C 11.975689 10.968642 8.711544 7.909286 8.541318 30 C 10.637855 9.598384 7.372967 6.539520 7.214882 31 C 14.322936 13.195028 10.999166 10.203647 10.900883 32 H 1.077156 3.124729 4.438704 5.190542 4.705889 33 H 3.141986 1.075991 2.843423 3.317191 3.999253 34 H 4.265495 3.489059 3.786340 2.786951 2.173379 35 H 5.590889 6.363274 6.136625 5.429998 3.869467 36 H 5.831025 5.199842 2.907147 2.184701 2.662921 37 H 9.656436 7.964636 6.561165 5.662707 6.774020 38 H 11.452567 9.893524 8.174199 7.318222 8.343969 39 H 13.594181 12.158850 10.246788 9.414776 10.327869 40 H 12.347204 11.495707 9.162666 8.401629 8.912110 41 H 9.913275 9.037710 6.737604 5.928090 6.480422 42 H 3.737636 3.331874 1.083386 2.173905 2.846994 43 H 4.121921 2.788693 1.088245 2.148001 3.470697 16 17 18 19 20 16 C 0.000000 17 C 1.383016 0.000000 18 C 2.427549 1.393775 0.000000 19 C 2.784683 2.381522 1.377441 0.000000 20 C 2.393438 2.722106 2.371477 1.362431 0.000000 21 C 3.541196 4.673211 4.970575 4.253622 2.981790 22 C 4.475931 5.647127 6.064321 5.460481 4.269825 23 C 6.406683 7.598898 8.193699 7.753463 6.630927 24 C 6.517032 7.602727 7.966537 7.359378 6.275565 25 C 7.817417 8.813917 9.057223 8.390254 7.384438 26 C 8.933095 9.965781 10.302671 9.705223 8.691444 27 C 10.154383 11.124124 11.369896 10.729285 9.772079 28 C 10.391560 11.260156 11.335359 10.602023 9.725877 29 C 9.456102 10.260628 10.221306 9.417061 8.582273 30 C 8.134940 8.996869 9.025877 8.239099 7.335533 31 C 11.748960 12.569468 12.583231 11.830974 11.007433 32 H 4.705552 4.812775 5.006512 4.961218 4.780013 33 H 4.038045 5.137607 6.063814 6.005207 5.065734 34 H 1.079166 2.124368 3.390699 3.862224 3.389850 35 H 3.387291 2.134583 1.085079 2.169215 3.372264 36 H 3.944124 4.857649 4.845464 3.892971 2.680398 37 H 7.259589 8.456968 9.130230 8.761269 7.655106 38 H 8.973779 10.074712 10.549672 10.040009 8.983874 39 H 11.032053 12.025753 12.331777 11.733547 10.765565 40 H 9.872168 10.579131 10.399775 9.532235 8.788161 41 H 7.472454 8.266344 8.182176 7.322191 6.456743 42 H 4.063731 5.012063 5.101126 4.183466 2.937934 43 H 4.395497 5.620591 6.103749 5.458328 4.164002 21 22 23 24 25 21 C 0.000000 22 C 1.380764 0.000000 23 C 3.786436 2.420594 0.000000 24 C 3.523070 2.220519 1.396897 0.000000 25 C 4.796569 3.598147 2.546875 1.468068 0.000000 26 C 6.011318 4.719789 3.011774 2.500862 1.397180 27 C 7.205608 5.973421 4.392820 3.766647 2.414089 28 C 7.397391 6.315807 5.202819 4.253476 2.785621 29 C 6.454765 5.534390 4.955895 3.747014 2.414332 30 C 5.092343 4.153563 3.783420 2.471838 1.397869 31 C 8.775282 7.728080 6.605645 5.681529 4.213693 32 H 6.491343 7.731543 9.827760 9.944658 11.273810 33 H 4.645812 5.319089 6.721541 7.304635 8.754022 34 H 3.869825 4.581756 6.217384 6.557221 7.922202 35 H 5.999385 7.050600 9.125952 8.866203 9.894551 36 H 1.080603 2.085171 4.450105 3.861557 4.914724 37 H 4.829331 3.479473 1.077154 2.227090 2.930832 38 H 6.192050 4.832178 2.704932 2.735517 2.158518 39 H 8.138248 6.859839 5.045606 4.640063 3.394284 40 H 6.933761 6.173988 5.897930 4.612338 3.394984 41 H 4.461126 3.762942 4.053924 2.659048 2.141225 42 H 2.690802 3.886354 6.089409 5.901362 7.093906 43 H 2.826335 3.561667 5.291776 5.482139 6.803101 26 27 28 29 30 26 C 0.000000 27 C 1.382157 0.000000 28 C 2.403643 1.397477 0.000000 29 C 2.784413 2.422659 1.397908 0.000000 30 C 2.411607 2.784080 2.403352 1.381556 0.000000 31 C 3.708326 2.445300 1.428073 2.447356 3.709094 32 H 12.434088 13.669746 13.854661 12.829166 11.508574 33 H 9.625257 10.974573 11.514432 10.804169 9.432020 34 H 8.923087 10.199841 10.577384 9.755100 8.414027 35 H 11.135548 12.156247 12.068326 10.938116 9.798184 36 H 6.238167 7.306331 7.293338 6.203496 4.908062 37 H 2.876399 4.206535 5.251056 5.288969 4.302108 38 H 1.080430 2.124639 3.376465 3.864755 3.397434 39 H 2.141487 1.079944 2.150591 3.400098 3.864004 40 H 3.864483 3.399977 2.150800 1.080091 2.141490 41 H 3.385824 3.863731 3.386536 2.140721 1.079736 42 H 8.291760 9.439810 9.550962 8.536321 7.252240 43 H 7.805678 9.058526 9.421916 8.615591 7.290072 31 32 33 34 35 31 C 0.000000 32 H 15.206417 0.000000 33 H 12.933964 4.153364 0.000000 34 H 11.961722 4.988837 3.570944 0.000000 35 H 13.272215 5.608103 7.027279 4.251712 0.000000 36 H 8.608648 6.637176 5.409865 4.507330 5.821578 37 H 6.581427 10.688668 7.349680 6.961764 10.046329 38 H 4.567946 12.460469 9.366487 8.834554 11.411439 39 H 2.664456 14.568907 11.702245 11.009621 13.119094 40 H 2.667190 13.146448 11.418860 10.271269 11.058403 41 H 4.585074 10.736343 8.981251 7.865208 8.941687 42 H 10.872934 4.576884 3.828116 4.524145 6.135339 43 H 10.797368 5.146910 2.781095 4.432901 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524408 0.000000 38 H 6.590316 2.205651 0.000000 39 H 8.304266 4.648906 2.447840 0.000000 40 H 6.525775 6.310199 4.944792 4.290253 0.000000 41 H 4.099485 4.781969 4.286276 4.943671 2.474110 42 H 2.673445 7.060983 8.458361 10.368608 8.875054 43 H 3.379795 6.115113 7.754612 9.875268 9.147630 41 42 43 41 H 0.000000 42 H 6.515943 0.000000 43 H 6.776496 1.779859 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): 0.3357861 0.0584784 0.0557246 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 2822.9343392958 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 = 2822.8991206462 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.001973 -0.001070 0.000566 Rot= 1.000000 0.000018 -0.000006 -0.000072 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 919. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3200 1100. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1993. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3192 998. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867355 A.U. after 7 cycles NFock= 7 Conv=0.81D-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 0.000000574 -0.000018666 -0.000003620 2 9 0.000003402 0.000008902 0.000009863 3 9 0.000010379 0.000011691 0.000011086 4 8 -0.000008515 -0.000011129 -0.000011107 5 1 0.000004717 0.000001230 0.000003627 6 7 0.000001003 -0.000006670 0.000011617 7 7 0.000009852 0.000003757 0.000002424 8 7 -0.000021756 -0.000002581 -0.000000357 9 7 0.000000195 -0.000010604 -0.000013035 10 7 -0.000002989 0.000000287 0.000003531 11 6 -0.000007557 -0.000001595 0.000003393 12 6 0.000008245 -0.000002920 -0.000021747 13 6 0.000000190 -0.000006543 -0.000002860 14 6 0.000030684 0.000019401 -0.000008755 15 6 -0.000005818 -0.000007307 0.000003409 16 6 -0.000005855 0.000003309 -0.000001057 17 6 -0.000006274 -0.000017668 -0.000012129 18 6 0.000003284 0.000012690 0.000004718 19 6 0.000009286 -0.000000841 0.000006464 20 6 -0.000025563 0.000000066 -0.000019521 21 6 -0.000014470 0.000003134 0.000010828 22 6 -0.000003460 0.000029207 0.000008341 23 6 0.000000345 0.000009045 0.000009810 24 6 0.000001629 -0.000009781 -0.000003359 25 6 0.000000419 -0.000005740 0.000003435 26 6 0.000001043 -0.000000743 0.000000727 27 6 0.000001675 -0.000005514 0.000000077 28 6 -0.000005091 0.000004542 0.000008506 29 6 0.000003204 0.000000064 -0.000005939 30 6 0.000001202 0.000006723 0.000005383 31 6 0.000015348 -0.000003148 -0.000006447 32 1 -0.000002601 0.000000052 0.000002102 33 1 -0.000005152 0.000001637 -0.000001395 34 1 0.000002981 0.000001725 0.000006099 35 1 -0.000000793 -0.000000985 0.000001618 36 1 0.000001217 -0.000003967 -0.000003489 37 1 0.000000178 0.000001728 -0.000000706 38 1 0.000000100 0.000001882 0.000001284 39 1 0.000001567 0.000000616 -0.000000929 40 1 0.000002604 -0.000001186 0.000000616 41 1 0.000001618 -0.000001726 0.000000850 42 1 -0.000000787 -0.000005403 -0.000001866 43 1 -0.000000259 0.000003031 -0.000001489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030684 RMS 0.000008253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018674 RMS 0.000004329 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.51D-08 DEPred=-2.17D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 4.52D-03 DXMaxT set to 1.56D-01 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00078 0.00528 0.00685 0.01047 0.01234 Eigenvalues --- 0.01293 0.01525 0.01632 0.01750 0.01838 Eigenvalues --- 0.01862 0.01934 0.02073 0.02118 0.02123 Eigenvalues --- 0.02143 0.02173 0.02182 0.02188 0.02223 Eigenvalues --- 0.02225 0.02226 0.02245 0.02253 0.02259 Eigenvalues --- 0.02288 0.02305 0.02351 0.02382 0.02451 Eigenvalues --- 0.02527 0.02554 0.02575 0.03844 0.05165 Eigenvalues --- 0.05337 0.05644 0.06406 0.06803 0.07817 Eigenvalues --- 0.08196 0.08347 0.09294 0.12255 0.12778 Eigenvalues --- 0.15812 0.15915 0.15978 0.16000 0.16003 Eigenvalues --- 0.16004 0.16010 0.16024 0.16097 0.16188 Eigenvalues --- 0.16403 0.18170 0.20868 0.22038 0.22491 Eigenvalues --- 0.22991 0.23175 0.23523 0.23643 0.23834 Eigenvalues --- 0.24004 0.24299 0.24903 0.24986 0.25022 Eigenvalues --- 0.25169 0.25381 0.25865 0.25927 0.27062 Eigenvalues --- 0.28196 0.28925 0.32494 0.33700 0.34800 Eigenvalues --- 0.34934 0.35449 0.35463 0.35775 0.35819 Eigenvalues --- 0.35877 0.35921 0.35953 0.36028 0.36144 Eigenvalues --- 0.36329 0.36426 0.36908 0.38599 0.39946 Eigenvalues --- 0.41056 0.41400 0.42207 0.42928 0.42983 Eigenvalues --- 0.44051 0.45196 0.45497 0.46134 0.46745 Eigenvalues --- 0.47167 0.47248 0.47422 0.47646 0.49267 Eigenvalues --- 0.49831 0.51054 0.52265 0.52527 0.53527 Eigenvalues --- 0.54353 0.54829 0.55291 0.56999 0.60368 Eigenvalues --- 0.61480 0.67442 1.29005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.50769184D-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: 1.51543 -0.51543 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00054442 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34089 0.00002 -0.00001 0.00004 0.00003 3.34092 R2 3.18439 0.00001 0.00001 0.00002 0.00003 3.18442 R3 2.54233 -0.00001 0.00000 -0.00002 -0.00001 2.54231 R4 2.58811 0.00002 -0.00000 0.00002 0.00002 2.58812 R5 1.82316 -0.00001 0.00001 -0.00000 0.00001 1.82316 R6 2.66220 0.00001 -0.00003 0.00001 -0.00002 2.66218 R7 2.56516 0.00000 -0.00001 0.00000 -0.00000 2.56516 R8 2.48832 -0.00002 -0.00000 -0.00001 -0.00002 2.48830 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00001 2.55376 R10 2.48861 -0.00000 0.00000 -0.00000 0.00000 2.48861 R11 2.54131 0.00001 0.00001 0.00001 0.00001 2.54132 R12 2.71829 -0.00000 -0.00001 -0.00000 -0.00001 2.71829 R13 2.52764 -0.00001 -0.00000 -0.00002 -0.00002 2.52762 R14 2.52831 0.00000 -0.00000 0.00001 0.00001 2.52832 R15 2.18988 0.00000 -0.00000 0.00000 0.00000 2.18988 R16 2.03553 -0.00000 0.00000 -0.00000 -0.00000 2.03553 R17 2.03333 -0.00000 0.00000 -0.00000 -0.00000 2.03333 R18 2.91849 -0.00001 0.00001 -0.00001 -0.00001 2.91848 R19 2.04730 -0.00000 0.00000 -0.00001 -0.00001 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00004 0.00001 0.00004 2.94910 R22 2.77739 0.00001 -0.00001 0.00003 0.00002 2.77741 R23 2.63478 -0.00001 0.00000 -0.00001 -0.00000 2.63478 R24 2.62750 0.00001 -0.00002 0.00001 -0.00000 2.62749 R25 2.61352 -0.00000 0.00000 -0.00000 -0.00000 2.61352 R26 2.03933 -0.00000 -0.00000 0.00000 -0.00000 2.03933 R27 2.63385 0.00001 -0.00000 0.00001 0.00001 2.63386 R28 2.60299 -0.00000 -0.00000 -0.00000 -0.00001 2.60298 R29 2.05050 -0.00000 -0.00000 -0.00000 -0.00000 2.05050 R30 2.57462 -0.00001 0.00001 -0.00001 -0.00001 2.57461 R31 2.60927 0.00000 0.00000 0.00001 0.00001 2.60928 R32 2.04204 -0.00000 -0.00000 -0.00001 -0.00001 2.04204 R33 2.63975 -0.00001 -0.00000 -0.00002 -0.00002 2.63974 R34 2.03553 -0.00000 -0.00000 -0.00000 -0.00000 2.03552 R35 2.77425 0.00001 0.00001 0.00001 0.00002 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64159 0.00000 0.00000 0.00001 0.00001 2.64160 R38 2.61190 -0.00000 -0.00000 -0.00000 -0.00001 2.61189 R39 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04171 R40 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04080 -0.00000 0.00000 -0.00000 0.00000 2.04080 R42 2.64166 0.00000 -0.00000 0.00000 0.00000 2.64166 R43 2.69867 -0.00001 -0.00000 -0.00001 -0.00001 2.69866 R44 2.61076 -0.00000 -0.00000 -0.00001 -0.00001 2.61076 R45 2.04108 -0.00000 0.00000 -0.00000 0.00000 2.04108 R46 2.04040 -0.00000 -0.00000 -0.00000 -0.00000 2.04040 A1 1.55303 -0.00000 0.00000 -0.00000 0.00000 1.55303 A2 1.90320 0.00000 0.00001 -0.00000 0.00001 1.90320 A3 1.78857 -0.00000 -0.00000 -0.00001 -0.00001 1.78856 A4 1.78454 -0.00001 -0.00000 -0.00001 -0.00001 1.78453 A5 1.91553 0.00000 -0.00000 0.00000 0.00000 1.91553 A6 2.10488 -0.00001 -0.00000 -0.00001 -0.00001 2.10486 A7 2.25500 0.00001 -0.00000 0.00003 0.00003 2.25502 A8 1.95803 0.00001 0.00000 0.00002 0.00002 1.95805 A9 2.01111 0.00000 0.00000 0.00001 0.00002 2.01112 A10 2.15053 -0.00000 0.00000 -0.00000 0.00000 2.15053 A11 2.12153 -0.00000 -0.00001 -0.00001 -0.00002 2.12151 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21905 -0.00000 -0.00001 0.00000 -0.00001 2.21905 A14 2.13924 -0.00000 0.00001 -0.00000 0.00000 2.13924 A15 1.93274 -0.00000 0.00000 0.00001 0.00001 1.93275 A16 1.87813 0.00000 0.00000 0.00000 0.00000 1.87814 A17 1.91810 0.00000 0.00000 -0.00001 -0.00000 1.91810 A18 1.92701 0.00000 -0.00001 0.00001 -0.00000 1.92701 A19 1.88675 0.00000 -0.00001 -0.00000 -0.00001 1.88675 A20 1.92141 -0.00000 0.00001 -0.00001 0.00000 1.92141 A21 1.83246 -0.00001 0.00002 -0.00004 -0.00003 1.83243 A22 1.94701 -0.00000 0.00001 -0.00006 -0.00005 1.94695 A23 1.95892 0.00000 0.00002 0.00002 0.00004 1.95896 A24 1.91757 0.00001 -0.00003 0.00005 0.00001 1.91758 A25 1.96277 0.00001 -0.00001 0.00008 0.00007 1.96284 A26 1.84716 -0.00001 -0.00000 -0.00004 -0.00004 1.84712 A27 2.09286 -0.00001 -0.00001 -0.00004 -0.00005 2.09281 A28 2.11816 0.00001 -0.00001 0.00004 0.00003 2.11819 A29 2.06859 0.00000 0.00002 0.00000 0.00002 2.06861 A30 2.07132 0.00000 -0.00001 0.00000 -0.00001 2.07131 A31 2.13728 -0.00001 0.00000 -0.00004 -0.00003 2.13725 A32 2.07252 0.00001 0.00001 0.00003 0.00004 2.07256 A33 2.06456 0.00000 0.00000 0.00001 0.00001 2.06457 A34 2.08941 0.00000 -0.00001 -0.00000 -0.00001 2.08940 A35 2.12768 -0.00000 0.00001 -0.00001 -0.00000 2.12768 A36 2.06808 0.00000 -0.00001 0.00001 0.00000 2.06808 A37 2.06565 -0.00000 0.00001 -0.00001 0.00000 2.06565 A38 2.14783 0.00000 -0.00000 0.00000 -0.00000 2.14782 A39 2.09245 -0.00000 0.00001 0.00000 0.00001 2.09246 A40 2.04832 0.00000 0.00001 0.00002 0.00002 2.04834 A41 2.10109 -0.00001 0.00001 -0.00002 -0.00001 2.10109 A42 2.13252 0.00000 -0.00001 -0.00000 -0.00002 2.13250 A43 2.22814 0.00000 -0.00002 0.00003 0.00001 2.22816 A44 2.04312 -0.00001 0.00000 -0.00002 -0.00002 2.04309 A45 2.01179 0.00000 0.00001 -0.00000 0.00001 2.01180 A46 1.96725 -0.00001 0.00000 -0.00002 -0.00002 1.96724 A47 2.19259 0.00000 -0.00001 0.00001 -0.00000 2.19259 A48 2.12209 0.00001 0.00001 0.00001 0.00002 2.12211 A49 1.94958 0.00000 -0.00001 -0.00000 -0.00001 1.94958 A50 2.10140 0.00000 -0.00003 0.00000 -0.00002 2.10138 A51 2.23217 -0.00000 0.00003 -0.00000 0.00003 2.23220 A52 1.99685 0.00000 0.00000 0.00000 0.00000 1.99685 A53 2.09640 0.00000 -0.00002 0.00000 -0.00001 2.09639 A54 2.18988 -0.00000 0.00002 -0.00000 0.00001 2.18989 A55 2.12158 0.00000 0.00002 0.00001 0.00002 2.12161 A56 2.07998 -0.00000 -0.00000 -0.00000 -0.00001 2.07997 A57 2.08162 -0.00000 -0.00001 -0.00000 -0.00001 2.08161 A58 2.10466 0.00000 0.00001 0.00000 0.00001 2.10467 A59 2.10599 0.00000 0.00001 0.00000 0.00001 2.10600 A60 2.07253 -0.00000 -0.00001 -0.00000 -0.00002 2.07251 A61 2.08922 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10086 -0.00000 -0.00000 0.00000 0.00000 2.10086 A63 2.09310 -0.00000 -0.00000 -0.00000 -0.00000 2.09310 A64 2.09695 -0.00000 -0.00001 -0.00000 -0.00001 2.09694 A65 2.09193 -0.00000 0.00000 -0.00000 0.00000 2.09193 A66 2.09431 0.00000 0.00000 0.00000 0.00001 2.09432 A67 2.08901 0.00000 0.00000 0.00000 0.00001 2.08902 A68 2.09261 -0.00000 -0.00000 -0.00000 -0.00001 2.09261 A69 2.10156 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A70 2.10490 0.00000 0.00000 0.00000 0.00001 2.10491 A71 2.07751 -0.00000 -0.00000 -0.00001 -0.00001 2.07750 A72 2.10077 0.00000 -0.00000 0.00000 0.00000 2.10078 A73 3.14098 -0.00000 -0.00002 -0.00001 -0.00003 3.14095 A74 3.14146 -0.00001 -0.00002 -0.00008 -0.00010 3.14136 D1 -0.00426 -0.00000 0.00005 -0.00011 -0.00006 -0.00432 D2 3.08403 -0.00000 0.00003 -0.00013 -0.00011 3.08392 D3 -0.00044 0.00000 -0.00004 0.00011 0.00007 -0.00037 D4 3.13350 0.00000 0.00010 0.00003 0.00013 3.13363 D5 -2.85301 0.00000 -0.00023 -0.00010 -0.00034 -2.85334 D6 -0.77689 0.00000 -0.00025 -0.00011 -0.00036 -0.77725 D7 1.29280 -0.00001 -0.00024 -0.00018 -0.00042 1.29238 D8 0.00373 0.00000 -0.00006 0.00013 0.00007 0.00380 D9 3.13800 0.00000 0.00001 -0.00001 -0.00001 3.13800 D10 -0.01238 -0.00000 0.00002 -0.00002 0.00000 -0.01238 D11 3.13186 -0.00000 0.00002 -0.00007 -0.00004 3.13182 D12 -0.01365 0.00000 -0.00005 0.00015 0.00010 -0.01355 D13 -3.03328 -0.00000 0.00000 -0.00001 -0.00001 -3.03329 D14 0.00614 -0.00000 0.00007 -0.00017 -0.00010 0.00603 D15 -3.12827 -0.00000 0.00001 -0.00004 -0.00003 -3.12830 D16 0.01724 -0.00000 0.00002 -0.00008 -0.00006 0.01718 D17 -3.12685 -0.00000 0.00002 -0.00004 -0.00002 -3.12688 D18 3.02330 0.00000 -0.00004 0.00009 0.00005 3.02335 D19 -0.12080 0.00000 -0.00005 0.00014 0.00009 -0.12071 D20 1.74854 0.00000 -0.00005 0.00019 0.00014 1.74868 D21 -0.35906 0.00000 -0.00003 0.00017 0.00014 -0.35893 D22 -2.45130 0.00000 -0.00005 0.00018 0.00014 -2.45116 D23 -1.24476 -0.00000 0.00002 -0.00001 0.00002 -1.24474 D24 2.93083 -0.00000 0.00004 -0.00003 0.00001 2.93084 D25 0.83859 -0.00000 0.00002 -0.00001 0.00001 0.83860 D26 0.00795 0.00000 -0.00005 0.00008 0.00002 0.00798 D27 -3.08278 0.00000 -0.00003 0.00010 0.00007 -3.08271 D28 -0.00844 -0.00000 0.00003 0.00001 0.00003 -0.00841 D29 -3.13960 -0.00000 -0.00001 -0.00002 -0.00003 -3.13963 D30 1.21208 -0.00000 0.00003 -0.00017 -0.00015 1.21193 D31 -0.88370 -0.00000 0.00002 -0.00010 -0.00008 -0.88377 D32 -2.93622 0.00000 0.00006 -0.00013 -0.00008 -2.93630 D33 -2.99277 -0.00000 0.00002 -0.00016 -0.00014 -2.99291 D34 1.19464 -0.00000 0.00002 -0.00009 -0.00007 1.19457 D35 -0.85789 0.00000 0.00006 -0.00012 -0.00007 -0.85796 D36 -0.89004 -0.00000 0.00002 -0.00017 -0.00014 -0.89019 D37 -2.98582 -0.00000 0.00002 -0.00009 -0.00007 -2.98589 D38 1.24484 0.00000 0.00006 -0.00013 -0.00007 1.24477 D39 -0.06829 0.00000 0.00001 -0.00002 -0.00001 -0.06830 D40 -3.11778 0.00000 0.00004 -0.00005 -0.00000 -3.11779 D41 1.95643 -0.00001 0.00002 -0.00008 -0.00006 1.95636 D42 -1.09306 -0.00001 0.00005 -0.00011 -0.00006 -1.09312 D43 -2.20359 0.00001 -0.00002 0.00002 0.00000 -2.20359 D44 1.03010 0.00000 0.00002 -0.00001 0.00000 1.03011 D45 0.09130 0.00000 0.00004 0.00011 0.00015 0.09145 D46 -3.03148 0.00000 0.00005 0.00011 0.00017 -3.03132 D47 -1.97040 0.00001 0.00001 0.00010 0.00011 -1.97029 D48 1.19000 0.00001 0.00003 0.00010 0.00013 1.19013 D49 2.21897 -0.00000 0.00006 0.00002 0.00008 2.21905 D50 -0.90381 -0.00000 0.00007 0.00002 0.00010 -0.90371 D51 -3.08146 0.00000 0.00004 0.00004 0.00008 -3.08138 D52 -0.00975 0.00000 0.00002 0.00003 0.00005 -0.00970 D53 -0.02938 0.00000 0.00001 0.00007 0.00008 -0.02930 D54 3.04234 0.00000 -0.00001 0.00006 0.00005 3.04239 D55 0.04930 -0.00000 -0.00006 -0.00006 -0.00012 0.04918 D56 3.13731 -0.00000 -0.00008 -0.00004 -0.00012 3.13719 D57 -3.00143 -0.00000 -0.00002 -0.00009 -0.00012 -3.00155 D58 0.08657 -0.00000 -0.00004 -0.00007 -0.00011 0.08646 D59 3.13799 0.00000 0.00002 0.00003 0.00005 3.13804 D60 -0.06329 -0.00000 0.00002 -0.00003 -0.00001 -0.06329 D61 0.06365 0.00000 0.00004 0.00004 0.00008 0.06373 D62 -3.13764 0.00000 0.00004 -0.00002 0.00003 -3.13761 D63 -3.10143 -0.00000 -0.00002 -0.00007 -0.00010 -3.10152 D64 0.09960 -0.00000 -0.00004 -0.00002 -0.00006 0.09953 D65 0.10069 -0.00000 -0.00003 -0.00001 -0.00004 0.10064 D66 -2.98148 0.00000 -0.00005 0.00004 -0.00001 -2.98148 D67 -0.04355 0.00000 -0.00000 0.00001 0.00001 -0.04354 D68 3.03563 -0.00000 0.00002 -0.00004 -0.00002 3.03561 D69 3.03698 0.00000 0.00002 0.00005 0.00007 3.03705 D70 -0.04944 0.00000 0.00004 0.00003 0.00007 -0.04937 D71 0.09249 0.00000 0.00010 0.00008 0.00018 0.09267 D72 -3.10683 0.00000 0.00007 0.00006 0.00013 -3.10671 D73 -3.06763 0.00000 0.00008 0.00008 0.00016 -3.06746 D74 0.01624 0.00000 0.00005 0.00006 0.00011 0.01635 D75 0.00513 -0.00000 0.00002 -0.00009 -0.00008 0.00505 D76 3.13564 -0.00000 0.00006 -0.00007 -0.00001 3.13563 D77 -3.12810 -0.00000 -0.00013 -0.00000 -0.00014 -3.12824 D78 0.00241 0.00000 -0.00009 0.00002 -0.00007 0.00234 D79 -3.07386 -0.00000 -0.00111 0.00002 -0.00110 -3.07495 D80 0.06826 -0.00000 -0.00109 0.00002 -0.00107 0.06719 D81 0.07941 -0.00000 -0.00116 -0.00001 -0.00117 0.07824 D82 -3.06166 -0.00000 -0.00113 -0.00001 -0.00114 -3.06280 D83 -3.13839 0.00000 -0.00000 0.00000 -0.00000 -3.13839 D84 0.00905 -0.00000 -0.00009 0.00000 -0.00009 0.00896 D85 0.00268 0.00000 -0.00003 0.00000 -0.00003 0.00265 D86 -3.13307 -0.00000 -0.00012 0.00000 -0.00011 -3.13319 D87 3.13861 -0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00162 0.00000 -0.00000 0.00000 -0.00000 -0.00162 D89 -0.00247 -0.00000 0.00003 -0.00000 0.00003 -0.00244 D90 3.14049 -0.00000 0.00002 0.00000 0.00002 3.14051 D91 -0.00094 -0.00000 0.00002 -0.00000 0.00001 -0.00093 D92 -3.14067 -0.00000 -0.00002 -0.00000 -0.00002 -3.14069 D93 3.13492 -0.00000 0.00010 -0.00000 0.00010 3.13502 D94 -0.00481 0.00000 0.00007 -0.00000 0.00006 -0.00474 D95 -0.00104 0.00000 0.00001 0.00000 0.00001 -0.00103 D96 3.14127 0.00000 -0.00001 0.00000 -0.00000 3.14127 D97 3.13870 0.00000 0.00004 0.00000 0.00004 3.13874 D98 -0.00218 0.00000 0.00002 0.00000 0.00003 -0.00215 D99 0.00124 -0.00000 -0.00001 -0.00000 -0.00001 0.00123 D100 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D102 -0.00031 -0.00000 0.00001 -0.00000 0.00001 -0.00029 D103 0.00053 0.00000 -0.00001 -0.00000 -0.00001 0.00052 D104 3.14073 0.00000 -0.00000 -0.00000 -0.00000 3.14073 D105 -3.14023 -0.00000 -0.00002 0.00000 -0.00002 -3.14025 D106 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.003277 0.000006 NO RMS Displacement 0.000544 0.000004 NO Predicted change in Energy=-1.253850D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233072 5.334815 7.763150 2 9 0 -0.209391 7.357230 1.458462 3 9 0 3.035020 10.100087 4.839641 4 8 0 2.786701 5.893114 5.091406 5 1 0 1.841251 5.708176 5.039279 6 7 0 4.846752 6.242580 1.500061 7 7 0 4.805903 8.242674 2.548246 8 7 0 4.711809 7.233299 3.441872 9 7 0 1.918501 7.707934 8.768255 10 7 0 -0.159511 9.190536 15.909616 11 6 0 4.888572 7.595957 1.404049 12 6 0 4.725248 6.053038 2.797423 13 6 0 4.467019 7.507081 4.832654 14 6 0 2.978480 7.285962 5.179807 15 6 0 2.077051 8.054398 4.163739 16 6 0 1.283748 7.344826 3.263101 17 6 0 0.550163 8.049876 2.326359 18 6 0 0.525127 9.443297 2.307112 19 6 0 1.348463 10.127330 3.174032 20 6 0 2.124058 9.440022 4.058488 21 6 0 2.626895 7.812841 6.506052 22 6 0 2.252299 7.097320 7.625979 23 6 0 1.776904 5.495453 9.377382 24 6 0 1.657889 6.836589 9.749525 25 6 0 1.270641 7.320247 11.080450 26 6 0 1.068259 6.441365 12.147559 27 6 0 0.700240 6.918350 13.391503 28 6 0 0.530134 8.292036 13.583856 29 6 0 0.732503 9.179812 12.523174 30 6 0 1.099980 8.692700 11.283670 31 6 0 0.149545 8.788438 14.867646 32 1 0 4.989000 8.118230 0.467349 33 1 0 4.647402 5.111239 3.311922 34 1 0 1.269601 6.266301 3.228749 35 1 0 -0.182787 9.936930 1.649405 36 1 0 2.644021 8.886293 6.628930 37 1 0 1.607656 4.622593 9.985433 38 1 0 1.201475 5.377070 12.017732 39 1 0 0.545546 6.235919 14.214083 40 1 0 0.600286 10.240771 12.676420 41 1 0 1.258341 9.368551 10.456643 42 1 0 4.749514 8.536294 5.018753 43 1 0 5.061621 6.838430 5.452032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057258 0.000000 3 F 5.647818 5.429718 0.000000 4 O 2.785035 4.931378 4.221809 0.000000 5 H 2.777120 4.443734 4.555636 0.964776 0.000000 6 N 6.847018 5.177718 5.414382 4.154960 4.673830 7 N 6.501564 5.208149 3.440421 4.008151 4.627968 8 N 5.331212 5.307305 3.603311 2.867595 3.621852 9 N 2.596322 7.621286 4.733183 4.191249 4.232052 10 N 9.325017 14.567064 11.557537 11.687037 11.588533 11 C 7.252766 5.103840 4.637846 4.573198 5.105368 12 C 5.602252 5.276779 4.837988 3.007640 3.669098 13 C 4.277507 5.768574 2.962153 2.344208 3.189578 14 C 3.322089 4.900614 2.835174 1.408765 1.949986 15 C 4.514005 3.610040 2.357836 2.456689 2.515339 16 C 5.019144 2.342294 3.625451 2.776514 2.478758 17 C 6.305747 1.345335 4.085886 4.159231 3.809252 18 C 7.040245 2.368839 3.625553 5.046861 4.811242 19 C 6.694083 3.611585 2.370542 4.865536 4.821920 20 C 5.530744 4.067327 1.369576 3.753208 3.868928 21 C 2.806422 5.807776 2.859193 2.390003 2.682959 22 C 1.767940 6.645731 4.170484 2.856529 2.964742 23 C 1.685123 8.373821 6.586091 4.421246 4.343792 24 C 2.555748 8.514666 6.054245 4.884920 4.846994 25 C 3.984055 9.735221 7.056078 6.340647 6.278544 26 C 4.669506 10.804074 8.405954 7.283057 7.187679 27 C 6.044461 11.975705 9.418545 8.619515 8.516224 28 C 6.747279 12.183840 9.273877 9.108712 9.022480 29 C 6.300282 11.253303 8.073734 8.381725 8.324078 30 C 4.995333 10.001633 6.873909 7.001918 6.960552 31 C 8.169606 13.490123 10.516999 10.531494 10.437753 32 H 8.280777 5.346466 5.182927 5.584189 6.051382 33 H 5.068768 5.662883 5.460980 2.690743 3.348818 34 H 4.728291 2.551756 4.517698 2.431122 1.978967 35 H 8.024570 2.586894 4.534149 6.084215 5.785355 36 H 3.750778 6.100307 2.197210 3.368006 3.643056 37 H 2.415978 9.137240 7.649803 5.191905 5.069270 38 H 4.378064 10.835579 8.785999 7.124131 7.015537 39 H 6.728615 12.827047 10.440758 9.400188 9.280861 40 H 7.132644 11.610899 8.207486 9.011935 8.967180 41 H 4.947326 9.336323 5.936535 6.572695 6.563990 42 H 4.910567 6.217444 2.327449 3.293071 4.056681 43 H 3.950040 6.633350 3.888514 2.489767 3.437822 6 7 8 9 10 6 N 0.000000 7 N 2.258481 0.000000 8 N 2.184117 1.351392 0.000000 9 N 7.971736 6.878339 6.033093 0.000000 10 N 15.536679 14.285656 13.527940 7.583882 0.000000 11 C 1.357422 1.316915 2.077376 7.941373 15.441415 12 C 1.316753 2.205244 1.344809 6.802010 14.339957 13 C 3.584598 2.423729 1.438456 4.692999 12.121793 14 C 4.256714 3.343633 2.455121 3.765446 11.340335 15 C 4.248425 3.176775 2.852586 4.620254 12.010772 16 C 4.125318 3.704419 3.434530 5.553511 12.861726 17 C 4.733895 4.265879 4.385255 6.594490 13.649528 18 C 5.438048 4.452492 4.868273 6.833692 13.622067 19 C 5.489215 3.987157 4.445138 6.121581 12.858720 20 C 4.917544 3.302539 3.456341 5.022379 12.071709 21 C 5.696791 4.538398 3.751257 2.372845 9.903995 22 C 6.707357 5.797939 4.855350 1.337560 8.877895 23 C 8.487306 7.959846 6.845732 2.299164 7.750704 24 C 8.864275 7.984078 7.019281 1.337929 6.840374 25 C 10.282694 9.281565 8.378369 2.432338 5.372537 26 C 11.299812 10.457605 9.470565 3.707668 4.818551 27 C 12.611765 11.669898 10.732522 4.845825 3.498985 28 C 12.994290 11.835089 11.021214 5.045666 2.586904 29 C 12.126971 10.815267 10.104150 4.203860 3.501969 30 C 10.759201 9.499685 8.756081 2.822597 4.820118 31 C 14.395746 13.181318 12.400848 6.441992 1.158835 32 H 2.145877 2.092641 3.115723 8.860099 16.313204 33 H 2.145348 3.227106 2.127011 6.630332 14.087191 34 H 3.973026 4.107866 3.581802 5.760687 13.091902 35 H 6.242338 5.344665 5.871935 7.749959 14.279750 36 H 6.176289 4.662613 4.143124 2.547866 9.699664 37 H 9.225923 8.868231 7.698685 3.331288 7.686671 38 H 11.165060 10.529709 9.450577 4.062777 5.616188 39 H 13.421877 12.580519 11.592801 5.805934 3.478750 40 H 12.606705 11.147175 10.546392 4.840114 3.483367 41 H 10.142424 8.740454 8.105107 2.458478 5.637101 42 H 4.201402 2.488533 2.045916 4.770700 11.964006 43 H 4.002410 3.235625 2.078229 4.651084 11.922822 11 12 13 14 15 11 C 0.000000 12 C 2.085369 0.000000 13 C 3.455567 2.514575 0.000000 14 C 4.242746 3.201101 1.544395 0.000000 15 C 3.966196 3.589597 2.541447 1.560597 0.000000 16 C 4.063729 3.705333 3.552891 2.559168 1.394263 17 C 4.458530 4.651945 4.681656 3.823932 2.389011 18 C 4.823675 5.419896 5.066143 4.350335 2.790084 19 C 4.698197 5.305126 4.397968 3.841023 2.409856 20 C 4.253135 4.452879 3.134495 2.574367 1.390410 21 C 5.585038 4.610197 2.505954 1.469741 2.418079 22 C 6.775765 5.524577 3.588252 2.558649 3.596362 23 C 8.812981 7.231839 5.651364 4.719041 5.815528 24 C 8.981143 7.639003 5.702315 4.777889 5.732344 25 C 10.334321 9.063590 7.020448 6.142922 7.002155 26 C 11.460842 10.047358 8.136040 7.274054 8.207370 27 C 12.716144 11.365913 9.369585 8.529799 9.398821 28 C 12.954853 11.788097 9.628019 8.811052 9.549242 29 C 11.975661 10.968544 8.711414 7.909244 8.541342 30 C 10.637819 9.598269 7.372804 6.539482 7.214951 31 C 14.323018 13.195065 10.999251 10.203654 10.900813 32 H 1.077155 3.124713 4.438678 5.190580 4.706041 33 H 3.141969 1.075991 2.843453 3.317185 3.999311 34 H 4.265497 3.488986 3.786229 2.786863 2.173355 35 H 5.590978 6.363283 6.136606 5.430007 3.869453 36 H 5.831155 5.199932 2.907259 2.184693 2.662832 37 H 9.656369 7.964486 6.561049 5.662750 6.774197 38 H 11.452878 9.893837 8.174722 7.318391 8.343856 39 H 13.594431 12.159090 10.247195 9.414877 10.327719 40 H 12.347096 11.495520 9.162387 8.401542 8.912171 41 H 9.913129 9.037462 6.737205 5.927989 6.480581 42 H 3.737601 3.331885 1.083382 2.173898 2.846987 43 H 4.121889 2.788716 1.088244 2.147992 3.470726 16 17 18 19 20 16 C 0.000000 17 C 1.383014 0.000000 18 C 2.427551 1.393779 0.000000 19 C 2.784681 2.381523 1.377437 0.000000 20 C 2.393451 2.722118 2.371478 1.362426 0.000000 21 C 3.541159 4.673204 4.970604 4.253658 2.981800 22 C 4.475942 5.647177 6.064411 5.460560 4.269858 23 C 6.406857 7.599138 8.193969 7.753670 6.631046 24 C 6.517054 7.602797 7.966655 7.359473 6.275594 25 C 7.817399 8.813942 9.057295 8.390305 7.384424 26 C 8.932876 9.965526 10.302475 9.705104 8.691359 27 C 10.154156 11.123861 11.369685 10.729141 9.771963 28 C 10.391493 11.260119 11.335359 10.602000 9.725796 29 C 9.456215 10.260851 10.221563 9.417200 8.582252 30 C 8.135113 8.997163 9.026209 8.239304 7.335563 31 C 11.748868 12.569402 12.583200 11.830919 11.007323 32 H 4.705664 4.812885 5.006665 4.961464 4.780304 33 H 4.038002 5.137537 6.063788 6.005263 5.065865 34 H 1.079164 2.124391 3.390716 3.862222 3.389848 35 H 3.387292 2.134586 1.085078 2.169209 3.372259 36 H 3.944017 4.857567 4.845418 3.892938 2.680326 37 H 7.259836 8.457303 9.130590 8.761535 7.655258 38 H 8.973428 10.074265 10.549303 10.039802 8.983780 39 H 11.031710 12.025325 12.331408 11.733306 10.765411 40 H 9.872395 10.579522 10.400199 9.532471 8.788164 41 H 7.472828 8.266919 8.182789 7.322588 6.456854 42 H 4.063674 5.011999 5.101088 4.183484 2.938001 43 H 4.395473 5.620560 6.103740 5.458360 4.164075 21 22 23 24 25 21 C 0.000000 22 C 1.380771 0.000000 23 C 3.786463 2.420618 0.000000 24 C 3.523090 2.220530 1.396889 0.000000 25 C 4.796582 3.598155 2.546884 1.468076 0.000000 26 C 6.011397 4.719843 3.011778 2.500886 1.397181 27 C 7.205661 5.973457 4.392836 3.766666 2.414093 28 C 7.397388 6.315813 5.202858 4.253498 2.785635 29 C 6.454696 5.534354 4.955934 3.747021 2.414338 30 C 5.092274 4.153526 3.783457 2.471844 1.397873 31 C 8.775267 7.728079 6.605683 5.681547 4.213703 32 H 6.491436 7.731609 9.827778 9.944733 11.273903 33 H 4.645812 5.319034 6.721397 7.304571 8.753985 34 H 3.869722 4.581694 6.217496 6.557173 7.922122 35 H 5.999423 7.050707 9.126266 8.866350 9.894650 36 H 1.080599 2.085180 4.450132 3.861588 4.914743 37 H 4.829350 3.479492 1.077152 2.227095 2.930867 38 H 6.192207 4.832286 2.704918 2.735557 2.158523 39 H 8.138331 6.859893 5.045612 4.640084 3.394287 40 H 6.933645 6.173928 5.897976 4.612341 3.394989 41 H 4.460980 3.762858 4.053961 2.659039 2.141223 42 H 2.690902 3.886432 6.089398 5.901470 7.094046 43 H 2.826363 3.561651 5.291628 5.482139 6.803144 26 27 28 29 30 26 C 0.000000 27 C 1.382154 0.000000 28 C 2.403646 1.397480 0.000000 29 C 2.784406 2.422653 1.397908 0.000000 30 C 2.411602 2.784074 2.403354 1.381553 0.000000 31 C 3.708323 2.445300 1.428069 2.447358 3.709094 32 H 12.434284 13.669928 13.854763 12.829172 11.508575 33 H 9.625382 10.974684 11.514425 10.804022 9.431852 34 H 8.922800 10.199555 10.577271 9.755171 8.414151 35 H 11.135319 12.156004 12.068349 10.938457 9.798605 36 H 6.238266 7.306399 7.293329 6.203400 4.907967 37 H 2.876398 4.206568 5.251144 5.289071 4.302200 38 H 1.080428 2.124624 3.376458 3.864746 3.397433 39 H 2.141485 1.079944 2.150591 3.400093 3.863999 40 H 3.864477 3.399973 2.150798 1.080092 2.141488 41 H 3.385816 3.863724 3.386537 2.140719 1.079734 42 H 8.292180 9.440196 9.551116 8.536207 7.252085 43 H 7.806067 9.058875 9.421990 8.615358 7.289782 31 32 33 34 35 31 C 0.000000 32 H 15.206514 0.000000 33 H 12.933958 4.153346 0.000000 34 H 11.961590 4.988878 3.570803 0.000000 35 H 13.272203 5.608236 7.027232 4.251738 0.000000 36 H 8.608625 6.637314 5.409909 4.507175 5.821542 37 H 6.581516 10.688634 7.349461 6.961957 10.046752 38 H 4.567931 12.460765 9.366761 8.834116 11.410991 39 H 2.664454 14.569148 11.702445 11.009212 13.118654 40 H 2.667192 13.146384 11.418628 10.271459 11.058959 41 H 4.585075 10.736253 8.980951 7.865528 8.942446 42 H 10.873085 4.576835 3.828146 4.524023 6.135298 43 H 10.797445 5.146866 2.781158 4.432803 7.180842 36 37 38 39 40 36 H 0.000000 37 H 5.524428 0.000000 38 H 6.590507 2.205552 0.000000 39 H 8.304373 4.648911 2.447819 0.000000 40 H 6.525610 6.310319 4.944784 4.290250 0.000000 41 H 4.099276 4.782068 4.286276 4.943664 2.474108 42 H 2.673625 7.060895 8.459018 10.369144 8.874750 43 H 3.379885 6.114862 7.755303 9.875803 9.147197 41 42 43 41 H 0.000000 42 H 6.515488 0.000000 43 H 6.775883 1.779856 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): 0.3357729 0.0584783 0.0557243 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 2822.9190269915 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 = 2822.8838087115 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000940 -0.000457 0.000227 Rot= 1.000000 0.000007 -0.000002 -0.000034 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.77D-15 for 123. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3200 1100. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 123. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1691 219. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867357 A.U. after 7 cycles NFock= 7 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 0.000001912 -0.000013937 -0.000000806 2 9 0.000003621 0.000006104 0.000005740 3 9 0.000011223 0.000004210 0.000006272 4 8 -0.000010260 -0.000019100 0.000001821 5 1 0.000007701 0.000002103 0.000003262 6 7 -0.000003973 -0.000002482 0.000005773 7 7 -0.000005243 -0.000002249 -0.000003177 8 7 -0.000013302 -0.000004987 0.000000571 9 7 0.000003569 -0.000006127 -0.000011411 10 7 0.000000616 0.000001632 0.000003878 11 6 0.000005939 0.000006509 -0.000002424 12 6 0.000002804 -0.000002533 -0.000008342 13 6 -0.000003188 -0.000008308 0.000002311 14 6 0.000019655 0.000025400 -0.000011038 15 6 0.000001325 -0.000009335 0.000009510 16 6 -0.000003187 0.000006228 -0.000005317 17 6 -0.000009734 -0.000012771 -0.000008576 18 6 0.000001803 0.000009062 0.000004986 19 6 0.000007866 0.000001601 0.000005000 20 6 -0.000019238 0.000001295 -0.000015118 21 6 -0.000009297 -0.000003944 0.000004849 22 6 -0.000004832 0.000020917 0.000007827 23 6 -0.000000923 0.000006423 -0.000001892 24 6 0.000001602 -0.000005887 0.000002680 25 6 0.000000548 -0.000002455 0.000001993 26 6 0.000002243 -0.000002337 -0.000002372 27 6 0.000000833 -0.000002346 0.000003531 28 6 -0.000000494 0.000002608 0.000004580 29 6 0.000002499 0.000002250 -0.000002862 30 6 0.000001244 0.000002481 0.000002231 31 6 0.000007760 -0.000005007 -0.000005236 32 1 -0.000002010 -0.000000127 0.000000293 33 1 -0.000004176 0.000001818 -0.000000347 34 1 0.000000741 0.000002710 0.000003590 35 1 -0.000001281 -0.000000987 0.000000904 36 1 -0.000000185 -0.000001728 -0.000001873 37 1 -0.000000211 0.000000590 -0.000000779 38 1 0.000000354 0.000001532 0.000001105 39 1 0.000001775 0.000000412 -0.000001215 40 1 0.000002804 -0.000001482 0.000000329 41 1 0.000001521 -0.000000864 0.000000956 42 1 -0.000000414 -0.000000362 -0.000001238 43 1 -0.000000006 0.000003473 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025400 RMS 0.000006442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016837 RMS 0.000003231 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.40D-08 DEPred=-1.25D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.47D-03 DXMaxT set to 1.56D-01 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00078 0.00536 0.00634 0.01038 0.01232 Eigenvalues --- 0.01288 0.01511 0.01630 0.01664 0.01837 Eigenvalues --- 0.01860 0.01902 0.02073 0.02118 0.02123 Eigenvalues --- 0.02145 0.02176 0.02182 0.02188 0.02223 Eigenvalues --- 0.02225 0.02231 0.02253 0.02257 0.02266 Eigenvalues --- 0.02279 0.02309 0.02356 0.02437 0.02454 Eigenvalues --- 0.02527 0.02561 0.02595 0.04119 0.05311 Eigenvalues --- 0.05589 0.05740 0.06365 0.06949 0.07678 Eigenvalues --- 0.08169 0.08223 0.09315 0.12263 0.12788 Eigenvalues --- 0.15816 0.15884 0.15969 0.16000 0.16003 Eigenvalues --- 0.16004 0.16010 0.16015 0.16092 0.16169 Eigenvalues --- 0.16387 0.17825 0.21065 0.22036 0.22297 Eigenvalues --- 0.22995 0.23384 0.23614 0.23648 0.23891 Eigenvalues --- 0.23929 0.24248 0.24855 0.24985 0.25015 Eigenvalues --- 0.25141 0.25283 0.25867 0.26044 0.26584 Eigenvalues --- 0.27879 0.29189 0.32551 0.33900 0.34921 Eigenvalues --- 0.35001 0.35458 0.35474 0.35803 0.35848 Eigenvalues --- 0.35878 0.35936 0.35981 0.36073 0.36133 Eigenvalues --- 0.36329 0.36441 0.36904 0.38607 0.40267 Eigenvalues --- 0.41203 0.41399 0.42212 0.42940 0.43146 Eigenvalues --- 0.44307 0.45254 0.45833 0.46145 0.46627 Eigenvalues --- 0.47194 0.47267 0.47425 0.47992 0.49235 Eigenvalues --- 0.50050 0.51050 0.52305 0.52518 0.53532 Eigenvalues --- 0.54380 0.54828 0.55389 0.56888 0.57797 Eigenvalues --- 0.61597 0.68815 1.28989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-7.13060480D-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: 1.25044 -0.25044 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013916 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 3.34092 0.00001 0.00001 0.00004 0.00005 3.34097 R2 3.18442 -0.00000 0.00001 0.00001 0.00001 3.18443 R3 2.54231 -0.00001 -0.00000 -0.00001 -0.00002 2.54230 R4 2.58812 0.00001 0.00000 0.00003 0.00003 2.58815 R5 1.82316 -0.00001 0.00000 -0.00001 -0.00000 1.82316 R6 2.66218 0.00002 -0.00001 0.00002 0.00002 2.66220 R7 2.56516 0.00000 -0.00000 0.00000 0.00000 2.56516 R8 2.48830 -0.00000 -0.00000 -0.00001 -0.00002 2.48829 R9 2.55376 0.00000 -0.00000 0.00000 -0.00000 2.55376 R10 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R11 2.54132 0.00000 0.00000 0.00000 0.00001 2.54133 R12 2.71829 0.00000 -0.00000 -0.00000 -0.00000 2.71828 R13 2.52762 -0.00001 -0.00000 -0.00002 -0.00002 2.52760 R14 2.52832 0.00000 0.00000 0.00000 0.00000 2.52832 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03553 -0.00000 -0.00000 -0.00000 -0.00000 2.03552 R17 2.03333 -0.00000 -0.00000 -0.00000 -0.00000 2.03333 R18 2.91848 -0.00001 -0.00000 -0.00004 -0.00004 2.91844 R19 2.04729 0.00000 -0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 -0.00000 -0.00000 -0.00000 -0.00000 2.05648 R21 2.94910 -0.00000 0.00001 -0.00000 0.00001 2.94911 R22 2.77741 0.00000 0.00001 0.00001 0.00002 2.77742 R23 2.63478 -0.00000 -0.00000 0.00000 0.00000 2.63478 R24 2.62749 0.00000 -0.00000 0.00000 0.00000 2.62750 R25 2.61352 -0.00000 -0.00000 -0.00000 -0.00000 2.61352 R26 2.03933 -0.00000 -0.00000 -0.00000 -0.00001 2.03932 R27 2.63386 0.00001 0.00000 0.00001 0.00001 2.63387 R28 2.60298 0.00000 -0.00000 0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 -0.00000 -0.00000 -0.00000 2.05050 R30 2.57461 -0.00001 -0.00000 -0.00001 -0.00001 2.57460 R31 2.60928 -0.00000 0.00000 -0.00000 0.00000 2.60928 R32 2.04204 -0.00000 -0.00000 -0.00000 -0.00001 2.04203 R33 2.63974 -0.00000 -0.00000 -0.00001 -0.00001 2.63972 R34 2.03552 -0.00000 -0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00001 2.77427 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00001 2.64160 R38 2.61189 0.00000 -0.00000 0.00000 -0.00000 2.61189 R39 2.04171 -0.00000 -0.00000 -0.00000 -0.00000 2.04171 R40 2.64085 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04080 -0.00000 0.00000 -0.00000 -0.00000 2.04080 R42 2.64166 0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69866 -0.00000 -0.00000 -0.00001 -0.00001 2.69865 R44 2.61076 -0.00000 -0.00000 -0.00000 -0.00001 2.61075 R45 2.04108 -0.00000 0.00000 -0.00000 -0.00000 2.04108 R46 2.04040 -0.00000 -0.00000 -0.00000 -0.00000 2.04040 A1 1.55303 -0.00000 0.00000 -0.00001 -0.00001 1.55302 A2 1.90320 -0.00000 0.00000 -0.00001 -0.00001 1.90320 A3 1.78856 0.00000 -0.00000 0.00001 0.00000 1.78857 A4 1.78453 0.00000 -0.00000 -0.00000 -0.00000 1.78452 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10486 -0.00000 -0.00000 -0.00002 -0.00002 2.10484 A7 2.25502 0.00001 0.00001 0.00003 0.00004 2.25506 A8 1.95805 0.00000 0.00001 0.00001 0.00001 1.95806 A9 2.01112 -0.00000 0.00000 -0.00000 0.00000 2.01112 A10 2.15053 0.00000 0.00000 0.00001 0.00001 2.15053 A11 2.12151 0.00000 -0.00000 -0.00000 -0.00001 2.12151 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21905 0.00000 -0.00000 0.00001 0.00000 2.21905 A14 2.13924 -0.00000 0.00000 -0.00000 -0.00000 2.13924 A15 1.93275 -0.00000 0.00000 -0.00002 -0.00001 1.93274 A16 1.87814 0.00000 0.00000 -0.00002 -0.00001 1.87812 A17 1.91810 0.00000 -0.00000 0.00003 0.00003 1.91813 A18 1.92701 0.00000 -0.00000 -0.00001 -0.00001 1.92700 A19 1.88675 0.00000 -0.00000 0.00002 0.00002 1.88676 A20 1.92141 -0.00000 0.00000 -0.00000 -0.00000 1.92140 A21 1.83243 -0.00000 -0.00001 -0.00001 -0.00002 1.83242 A22 1.94695 0.00001 -0.00001 0.00003 0.00002 1.94697 A23 1.95896 -0.00001 0.00001 -0.00003 -0.00002 1.95894 A24 1.91758 -0.00000 0.00000 0.00000 0.00001 1.91759 A25 1.96284 0.00001 0.00002 0.00005 0.00007 1.96291 A26 1.84712 -0.00000 -0.00001 -0.00005 -0.00006 1.84706 A27 2.09281 0.00001 -0.00001 0.00003 0.00001 2.09282 A28 2.11819 -0.00000 0.00001 -0.00002 -0.00002 2.11817 A29 2.06861 -0.00000 0.00001 -0.00001 -0.00000 2.06861 A30 2.07131 0.00000 -0.00000 0.00000 -0.00000 2.07131 A31 2.13725 -0.00001 -0.00001 -0.00002 -0.00003 2.13722 A32 2.07256 0.00000 0.00001 0.00002 0.00003 2.07259 A33 2.06457 0.00000 0.00000 0.00001 0.00001 2.06458 A34 2.08940 0.00000 -0.00000 -0.00000 -0.00001 2.08939 A35 2.12768 -0.00000 -0.00000 -0.00001 -0.00001 2.12767 A36 2.06808 0.00000 0.00000 0.00001 0.00001 2.06810 A37 2.06565 -0.00000 0.00000 -0.00002 -0.00002 2.06563 A38 2.14782 0.00000 -0.00000 0.00000 0.00000 2.14783 A39 2.09246 -0.00000 0.00000 -0.00002 -0.00001 2.09245 A40 2.04834 -0.00001 0.00001 -0.00002 -0.00002 2.04833 A41 2.10109 -0.00000 -0.00000 0.00000 -0.00000 2.10109 A42 2.13250 0.00001 -0.00000 0.00002 0.00002 2.13252 A43 2.22816 -0.00001 0.00000 -0.00002 -0.00001 2.22814 A44 2.04309 0.00000 -0.00001 -0.00001 -0.00001 2.04308 A45 2.01180 0.00000 0.00000 0.00002 0.00002 2.01182 A46 1.96724 0.00000 -0.00000 -0.00000 -0.00001 1.96723 A47 2.19259 -0.00001 -0.00000 -0.00002 -0.00002 2.19256 A48 2.12211 0.00001 0.00000 0.00002 0.00003 2.12214 A49 1.94958 0.00000 -0.00000 0.00001 0.00001 1.94958 A50 2.10138 -0.00000 -0.00001 0.00000 -0.00000 2.10138 A51 2.23220 -0.00000 0.00001 -0.00001 -0.00000 2.23220 A52 1.99685 -0.00000 0.00000 0.00000 0.00000 1.99685 A53 2.09639 0.00000 -0.00000 0.00000 -0.00000 2.09639 A54 2.18989 0.00000 0.00000 -0.00000 0.00000 2.18989 A55 2.12161 0.00000 0.00001 0.00001 0.00001 2.12162 A56 2.07997 -0.00000 -0.00000 -0.00001 -0.00001 2.07997 A57 2.08161 0.00000 -0.00000 -0.00000 -0.00000 2.08160 A58 2.10467 -0.00000 0.00000 -0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10600 A60 2.07251 -0.00000 -0.00000 -0.00000 -0.00001 2.07250 A61 2.08923 -0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10086 A63 2.09310 0.00000 -0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 0.00000 -0.00000 -0.00000 -0.00001 2.09693 A65 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A66 2.09432 0.00000 0.00000 0.00000 0.00001 2.09432 A67 2.08902 -0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 -0.00000 -0.00000 -0.00000 2.09260 A69 2.10156 0.00000 -0.00000 0.00000 0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 -0.00000 -0.00001 -0.00001 2.07750 A72 2.10078 -0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14095 0.00000 -0.00001 0.00000 -0.00001 3.14094 A74 3.14136 -0.00000 -0.00003 -0.00003 -0.00005 3.14130 D1 -0.00432 0.00000 -0.00001 0.00002 0.00001 -0.00431 D2 3.08392 -0.00000 -0.00003 -0.00003 -0.00006 3.08386 D3 -0.00037 -0.00000 0.00002 -0.00003 -0.00001 -0.00037 D4 3.13363 -0.00000 0.00003 -0.00001 0.00002 3.13365 D5 -2.85334 0.00000 -0.00008 -0.00017 -0.00026 -2.85360 D6 -0.77725 -0.00000 -0.00009 -0.00016 -0.00025 -0.77750 D7 1.29238 -0.00001 -0.00011 -0.00022 -0.00032 1.29206 D8 0.00380 -0.00000 0.00002 -0.00007 -0.00006 0.00374 D9 3.13800 0.00000 -0.00000 0.00002 0.00002 3.13801 D10 -0.01238 0.00000 0.00000 0.00003 0.00003 -0.01235 D11 3.13182 0.00000 -0.00001 0.00001 0.00000 3.13182 D12 -0.01355 -0.00000 0.00002 -0.00006 -0.00004 -0.01359 D13 -3.03329 -0.00000 -0.00000 -0.00019 -0.00019 -3.03349 D14 0.00603 0.00000 -0.00003 0.00009 0.00006 0.00609 D15 -3.12830 0.00000 -0.00001 -0.00000 -0.00001 -3.12831 D16 0.01718 0.00000 -0.00002 0.00002 0.00001 0.01719 D17 -3.12688 0.00000 -0.00001 0.00004 0.00003 -3.12684 D18 3.02335 0.00000 0.00001 0.00016 0.00017 3.02352 D19 -0.12071 0.00000 0.00002 0.00018 0.00020 -0.12051 D20 1.74868 0.00000 0.00004 0.00011 0.00015 1.74883 D21 -0.35893 0.00000 0.00003 0.00015 0.00018 -0.35874 D22 -2.45116 0.00000 0.00003 0.00015 0.00018 -2.45098 D23 -1.24474 -0.00000 0.00000 -0.00004 -0.00004 -1.24478 D24 2.93084 -0.00000 0.00000 -0.00001 -0.00000 2.93083 D25 0.83860 -0.00000 0.00000 -0.00001 -0.00001 0.83859 D26 0.00798 -0.00000 0.00001 -0.00001 -0.00000 0.00797 D27 -3.08271 0.00000 0.00002 0.00005 0.00006 -3.08265 D28 -0.00841 -0.00000 0.00001 -0.00001 -0.00000 -0.00842 D29 -3.13963 -0.00000 -0.00001 -0.00000 -0.00001 -3.13964 D30 1.21193 0.00000 -0.00004 0.00005 0.00001 1.21194 D31 -0.88377 -0.00000 -0.00002 0.00002 -0.00000 -0.88377 D32 -2.93630 0.00000 -0.00002 0.00004 0.00002 -2.93628 D33 -2.99291 0.00000 -0.00003 0.00001 -0.00002 -2.99293 D34 1.19457 -0.00000 -0.00002 -0.00002 -0.00004 1.19453 D35 -0.85796 -0.00000 -0.00002 0.00000 -0.00001 -0.85797 D36 -0.89019 0.00000 -0.00004 0.00001 -0.00002 -0.89021 D37 -2.98589 -0.00000 -0.00002 -0.00002 -0.00004 -2.98593 D38 1.24477 -0.00000 -0.00002 0.00000 -0.00002 1.24475 D39 -0.06830 -0.00000 -0.00000 0.00003 0.00003 -0.06827 D40 -3.11779 0.00000 -0.00000 0.00008 0.00008 -3.11770 D41 1.95636 -0.00000 -0.00002 0.00004 0.00003 1.95639 D42 -1.09312 -0.00000 -0.00002 0.00009 0.00008 -1.09304 D43 -2.20359 0.00001 0.00000 0.00008 0.00008 -2.20351 D44 1.03011 0.00001 0.00000 0.00013 0.00013 1.03024 D45 0.09145 -0.00000 0.00004 0.00005 0.00008 0.09153 D46 -3.03132 -0.00000 0.00004 0.00006 0.00010 -3.03122 D47 -1.97029 0.00000 0.00003 0.00004 0.00007 -1.97022 D48 1.19013 0.00000 0.00003 0.00005 0.00009 1.19022 D49 2.21905 0.00000 0.00002 0.00004 0.00006 2.21911 D50 -0.90371 0.00000 0.00002 0.00005 0.00007 -0.90364 D51 -3.08138 0.00000 0.00002 0.00004 0.00006 -3.08132 D52 -0.00970 0.00000 0.00001 0.00003 0.00005 -0.00965 D53 -0.02930 -0.00000 0.00002 -0.00001 0.00001 -0.02928 D54 3.04239 0.00000 0.00001 -0.00002 -0.00000 3.04239 D55 0.04918 0.00000 -0.00003 -0.00001 -0.00005 0.04914 D56 3.13719 -0.00000 -0.00003 -0.00008 -0.00011 3.13708 D57 -3.00155 0.00000 -0.00003 0.00003 0.00000 -3.00154 D58 0.08646 0.00000 -0.00003 -0.00003 -0.00006 0.08640 D59 3.13804 0.00000 0.00001 0.00001 0.00002 3.13807 D60 -0.06329 0.00000 -0.00000 0.00002 0.00002 -0.06327 D61 0.06373 -0.00000 0.00002 0.00002 0.00004 0.06377 D62 -3.13761 0.00000 0.00001 0.00003 0.00004 -3.13757 D63 -3.10152 0.00000 -0.00002 0.00001 -0.00001 -3.10154 D64 0.09953 0.00000 -0.00002 -0.00000 -0.00002 0.09952 D65 0.10064 0.00000 -0.00001 0.00000 -0.00001 0.10063 D66 -2.98148 -0.00000 -0.00000 -0.00001 -0.00001 -2.98150 D67 -0.04354 -0.00000 0.00000 -0.00004 -0.00004 -0.04358 D68 3.03561 -0.00000 -0.00001 -0.00003 -0.00003 3.03557 D69 3.03705 -0.00000 0.00002 -0.00001 0.00001 3.03706 D70 -0.04937 0.00000 0.00002 0.00005 0.00007 -0.04930 D71 0.09267 0.00000 0.00005 0.00007 0.00011 0.09278 D72 -3.10671 -0.00000 0.00003 0.00001 0.00004 -3.10667 D73 -3.06746 0.00000 0.00004 0.00006 0.00010 -3.06737 D74 0.01635 -0.00000 0.00003 -0.00001 0.00002 0.01637 D75 0.00505 0.00000 -0.00002 0.00003 0.00001 0.00506 D76 3.13563 0.00000 -0.00000 0.00002 0.00002 3.13564 D77 -3.12824 0.00000 -0.00003 0.00001 -0.00002 -3.12826 D78 0.00234 0.00000 -0.00002 0.00000 -0.00001 0.00232 D79 -3.07495 -0.00000 -0.00027 0.00007 -0.00021 -3.07516 D80 0.06719 -0.00000 -0.00027 0.00006 -0.00021 0.06699 D81 0.07824 0.00000 -0.00029 0.00008 -0.00021 0.07802 D82 -3.06280 0.00000 -0.00029 0.00007 -0.00021 -3.06301 D83 -3.13839 -0.00000 -0.00000 -0.00000 -0.00000 -3.13839 D84 0.00896 -0.00000 -0.00002 0.00000 -0.00002 0.00894 D85 0.00265 0.00000 -0.00001 0.00000 -0.00000 0.00264 D86 -3.13319 0.00000 -0.00003 0.00001 -0.00002 -3.13320 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00162 0.00000 -0.00000 0.00000 0.00000 -0.00162 D89 -0.00244 -0.00000 0.00001 -0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00001 -0.00000 0.00000 3.14052 D91 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 -0.00000 -0.00000 0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00002 -0.00001 0.00001 3.13503 D94 -0.00474 -0.00000 0.00002 -0.00001 0.00001 -0.00473 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D96 3.14127 0.00000 -0.00000 0.00001 0.00000 3.14127 D97 3.13874 0.00000 0.00001 -0.00000 0.00001 3.13875 D98 -0.00215 0.00000 0.00001 0.00000 0.00001 -0.00214 D99 0.00123 -0.00000 -0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 -0.00000 0.00000 0.00000 -3.14118 D101 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00029 -0.00000 0.00000 -0.00000 0.00000 -0.00029 D103 0.00052 0.00000 -0.00000 0.00000 -0.00000 0.00052 D104 3.14073 0.00000 -0.00000 0.00000 0.00000 3.14073 D105 -3.14025 -0.00000 -0.00000 -0.00000 -0.00001 -3.14025 D106 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000907 0.000006 NO RMS Displacement 0.000139 0.000004 NO Predicted change in Energy=-6.517419D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233405 5.334833 7.763217 2 9 0 -0.209587 7.357294 1.458613 3 9 0 3.035163 10.100061 4.839548 4 8 0 2.786702 5.893122 5.091447 5 1 0 1.841242 5.708174 5.039595 6 7 0 4.846769 6.242553 1.499998 7 7 0 4.805931 8.242637 2.548202 8 7 0 4.711699 7.233254 3.441804 9 7 0 1.918425 7.707941 8.768238 10 7 0 -0.159724 9.190496 15.909567 11 6 0 4.888715 7.595928 1.404011 12 6 0 4.725129 6.052998 2.797338 13 6 0 4.466989 7.507069 4.832592 14 6 0 2.978482 7.285982 5.179804 15 6 0 2.077009 8.054416 4.163767 16 6 0 1.283626 7.344854 3.263192 17 6 0 0.550069 8.049908 2.326432 18 6 0 0.525166 9.443338 2.307102 19 6 0 1.348588 10.127358 3.173949 20 6 0 2.124108 9.440032 4.058446 21 6 0 2.626853 7.812885 6.506037 22 6 0 2.252318 7.097362 7.625984 23 6 0 1.777212 5.495463 9.377450 24 6 0 1.657972 6.836585 9.749544 25 6 0 1.270664 7.320229 11.080461 26 6 0 1.068204 6.441345 12.147553 27 6 0 0.700134 6.918328 13.391482 28 6 0 0.530053 8.292019 13.583842 29 6 0 0.732495 9.179797 12.523173 30 6 0 1.100022 8.692686 11.283686 31 6 0 0.149418 8.788413 14.867616 32 1 0 4.989261 8.118212 0.467331 33 1 0 4.647155 5.111199 3.311816 34 1 0 1.269426 6.266331 3.228914 35 1 0 -0.182723 9.936983 1.649379 36 1 0 2.643881 8.886344 6.628858 37 1 0 1.608136 4.622599 9.985541 38 1 0 1.201385 5.377047 12.017727 39 1 0 0.545377 6.235895 14.214046 40 1 0 0.600299 10.240757 12.676421 41 1 0 1.258441 9.368536 10.456670 42 1 0 4.749487 8.536290 5.018632 43 1 0 5.061624 6.838452 5.451975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057379 0.000000 3 F 5.647836 5.429723 0.000000 4 O 2.784992 4.931433 4.221790 0.000000 5 H 2.776922 4.443976 4.555670 0.964774 0.000000 6 N 6.847009 5.177943 5.414321 4.155055 4.674130 7 N 6.501507 5.208307 3.440335 4.008191 4.628166 8 N 5.331093 5.307306 3.603199 2.867558 3.621923 9 N 2.596329 7.621155 4.733281 4.191213 4.231762 10 N 9.325032 14.566852 11.557678 11.686993 11.588215 11 C 7.252774 5.104176 4.637807 4.573313 5.105700 12 C 5.602178 5.276817 4.837905 3.007656 3.669254 13 C 4.277391 5.768582 2.962057 2.344183 3.189580 14 C 3.322069 4.900626 2.835141 1.408774 1.949987 15 C 4.514048 3.610036 2.357838 2.456714 2.515454 16 C 5.019212 2.342295 3.625458 2.776559 2.478964 17 C 6.305861 1.345326 4.085899 4.159274 3.809475 18 C 7.040390 2.368834 3.625555 5.046895 4.811447 19 C 6.694220 3.611584 2.370549 4.865565 4.822088 20 C 5.530817 4.067316 1.369591 3.753224 3.869034 21 C 2.806429 5.807706 2.859209 2.390002 2.682806 22 C 1.767964 6.645676 4.170524 2.856508 2.964496 23 C 1.685130 8.373874 6.586146 4.421202 4.343540 24 C 2.555753 8.514602 6.054336 4.884877 4.846702 25 C 3.984065 9.735115 7.056197 6.340607 6.278244 26 C 4.669525 10.803941 8.406073 7.283022 7.187364 27 C 6.044480 11.975543 9.418670 8.619477 8.515904 28 C 6.747298 12.183676 9.274010 9.108674 9.022174 29 C 6.300290 11.253156 8.073863 8.381679 8.323787 30 C 4.995341 10.001520 6.874037 7.001876 6.960273 31 C 8.169621 13.489935 10.517133 10.531451 10.437440 32 H 8.280815 5.346930 5.182905 5.584330 6.051769 33 H 5.068646 5.662795 5.460881 2.690683 3.348842 34 H 4.728303 2.551793 4.517683 2.431140 1.979161 35 H 8.024742 2.586873 4.534155 6.084252 5.785570 36 H 3.750798 6.100140 2.197235 3.367997 3.642904 37 H 2.415981 9.137351 7.649852 5.191860 5.069043 38 H 4.378094 10.835457 8.786117 7.124109 7.015226 39 H 6.728636 12.826869 10.440882 9.400151 9.280534 40 H 7.132650 11.610749 8.207614 9.011887 8.966904 41 H 4.947322 9.336232 5.936659 6.572647 6.563734 42 H 4.910473 6.217410 2.327307 3.293048 4.056669 43 H 3.949878 6.633386 3.888406 2.489759 3.437797 6 7 8 9 10 6 N 0.000000 7 N 2.258481 0.000000 8 N 2.184112 1.351391 0.000000 9 N 7.971817 6.878403 6.033126 0.000000 10 N 15.536763 14.285735 13.527996 7.583881 0.000000 11 C 1.357423 1.316913 2.077371 7.941474 15.441520 12 C 1.316745 2.205248 1.344813 6.802064 14.340022 13 C 3.584608 2.423711 1.438453 4.693063 12.121872 14 C 4.256785 3.343664 2.455091 3.765451 11.340340 15 C 4.248538 3.176868 2.852565 4.620211 12.010723 16 C 4.125519 3.704573 3.434537 5.553407 12.861588 17 C 4.734042 4.265992 4.385219 6.594407 13.649407 18 C 5.438078 4.452500 4.868170 6.833670 13.622043 19 C 5.489180 3.987098 4.445009 6.121631 12.858798 20 C 4.917562 3.302539 3.456262 5.022408 12.071753 21 C 5.696876 4.538450 3.751278 2.372854 9.903998 22 C 6.707426 5.797970 4.855346 1.337549 8.877889 23 C 8.487318 7.959820 6.845658 2.299160 7.750712 24 C 8.864327 7.984106 7.019272 1.337931 6.840380 25 C 10.282761 9.281615 8.378387 2.432342 5.372539 26 C 11.299889 10.457666 9.470599 3.707683 4.818546 27 C 12.611845 11.669964 10.732563 4.845833 3.498979 28 C 12.994369 11.835156 11.021256 5.045668 2.586900 29 C 12.127037 10.815322 10.104175 4.203847 3.501975 30 C 10.759266 9.499736 8.756099 2.822585 4.820119 31 C 14.395823 13.181386 12.400892 6.441989 1.158836 32 H 2.145881 2.092634 3.115715 8.860215 16.313322 33 H 2.145342 3.227108 2.127013 6.630353 14.087231 34 H 3.973298 4.108044 3.581831 5.760517 13.091683 35 H 6.242349 5.344657 5.871823 7.749942 14.279731 36 H 6.176370 4.662678 4.143174 2.547914 9.699704 37 H 9.225911 8.868178 7.698580 3.331283 7.686683 38 H 11.165149 10.529780 9.450623 4.062806 5.616175 39 H 13.421960 12.580590 11.592850 5.805946 3.478739 40 H 12.606767 11.147225 10.546413 4.840094 3.483377 41 H 10.142476 8.740491 8.105107 2.458445 5.637107 42 H 4.201366 2.488461 2.045902 4.770809 11.964147 43 H 4.002421 3.235585 2.078245 4.651163 11.922912 11 12 13 14 15 11 C 0.000000 12 C 2.085367 0.000000 13 C 3.455563 2.514600 0.000000 14 C 4.242838 3.201121 1.544374 0.000000 15 C 3.966378 3.589616 2.541440 1.560601 0.000000 16 C 4.064021 3.705383 3.552905 2.559181 1.394264 17 C 4.458790 4.651938 4.681643 3.823939 2.389010 18 C 4.823801 5.419818 5.066084 4.350329 2.790077 19 C 4.698225 5.305024 4.397891 3.841019 2.409861 20 C 4.253211 4.452831 3.134445 2.574360 1.390411 21 C 5.585138 4.610251 2.506002 1.469750 2.418035 22 C 6.775847 5.524609 3.588268 2.558649 3.596336 23 C 8.813010 7.231800 5.651301 4.719029 5.815549 24 C 8.981215 7.639020 5.702328 4.777889 5.732330 25 C 10.334408 9.063626 7.020490 6.142927 7.002133 26 C 11.460937 10.047409 8.136103 7.274070 8.207346 27 C 12.716242 11.365969 9.369654 8.529811 9.398787 28 C 12.954951 11.788153 9.628084 8.811059 9.549206 29 C 11.975750 10.968585 8.711459 7.909239 8.541304 30 C 10.637907 9.598305 7.372840 6.539480 7.214925 31 C 14.323115 13.195122 10.999317 10.203656 10.900768 32 H 1.077153 3.124709 4.438667 5.190689 4.706264 33 H 3.141966 1.075990 2.843486 3.317157 3.999249 34 H 4.265836 3.489077 3.786242 2.786850 2.173336 35 H 5.591085 6.363188 6.136543 5.430002 3.869444 36 H 5.831251 5.199999 2.907352 2.184690 2.662728 37 H 9.656374 7.964418 6.560953 5.662735 6.774236 38 H 11.452983 9.893900 8.174799 7.318422 8.343843 39 H 13.594531 12.159153 10.247273 9.414892 10.327682 40 H 12.347180 11.495557 9.162423 8.401530 8.912129 41 H 9.913206 9.037481 6.737217 5.927974 6.480554 42 H 3.737533 3.331888 1.083380 2.173869 2.846952 43 H 4.121854 2.788774 1.088244 2.147986 3.470731 16 17 18 19 20 16 C 0.000000 17 C 1.383014 0.000000 18 C 2.427551 1.393786 0.000000 19 C 2.784693 2.381537 1.377436 0.000000 20 C 2.393451 2.722116 2.371462 1.362418 0.000000 21 C 3.541095 4.673148 4.970565 4.253652 2.981788 22 C 4.475887 5.647145 6.064418 5.460606 4.269879 23 C 6.406873 7.599206 8.194093 7.753812 6.631121 24 C 6.516996 7.602775 7.966703 7.359576 6.275652 25 C 7.817318 8.813893 9.057327 8.390410 7.384485 26 C 8.932782 9.965458 10.302491 9.705199 8.691416 27 C 10.154045 11.123773 11.369686 10.729228 9.772013 28 C 10.391381 11.260031 11.335362 10.602091 9.725848 29 C 9.456110 10.260773 10.221573 9.417295 8.582302 30 C 8.135028 8.997111 9.026239 8.239412 7.335623 31 C 11.748742 12.569297 12.583189 11.831003 11.007369 32 H 4.706024 4.813247 5.006882 4.961547 4.780421 33 H 4.037934 5.137422 6.063635 6.005115 5.065769 34 H 1.079162 2.124405 3.390728 3.862230 3.389835 35 H 3.387286 2.134581 1.085077 2.169209 3.372244 36 H 3.943881 4.857422 4.845284 3.892853 2.680253 37 H 7.259887 8.457418 9.130760 8.761708 7.655348 38 H 8.973345 10.074205 10.549324 10.039898 8.983842 39 H 11.031591 12.025225 12.331399 11.733387 10.765458 40 H 9.872288 10.579443 10.400207 9.532564 8.788211 41 H 7.472753 8.266882 8.182832 7.322702 6.456915 42 H 4.063654 5.011948 5.100983 4.183357 2.937912 43 H 4.395508 5.620567 6.103696 5.458292 4.164030 21 22 23 24 25 21 C 0.000000 22 C 1.380772 0.000000 23 C 3.786469 2.420628 0.000000 24 C 3.523099 2.220531 1.396882 0.000000 25 C 4.796593 3.598156 2.546882 1.468080 0.000000 26 C 6.011423 4.719859 3.011785 2.500898 1.397181 27 C 7.205680 5.973466 4.392845 3.766676 2.414093 28 C 7.397395 6.315812 5.202870 4.253508 2.785641 29 C 6.454685 5.534335 4.955938 3.747022 2.414340 30 C 5.092267 4.153508 3.783458 2.471844 1.397876 31 C 8.775268 7.728071 6.605691 5.681552 4.213704 32 H 6.491546 7.731708 9.827833 9.944824 11.274009 33 H 4.645835 5.319035 6.721321 7.304554 8.753990 34 H 3.869622 4.581584 6.217442 6.557040 7.921962 35 H 5.999387 7.050722 9.126420 8.866414 9.894697 36 H 1.080596 2.085195 4.450162 3.861632 4.914794 37 H 4.829354 3.479502 1.077151 2.227086 2.930861 38 H 6.192253 4.832324 2.704933 2.735577 2.158524 39 H 8.138356 6.859908 5.045623 4.640094 3.394286 40 H 6.933622 6.173898 5.897978 4.612339 3.394990 41 H 4.460952 3.762819 4.053952 2.659027 2.141220 42 H 2.690960 3.886470 6.089363 5.901524 7.094137 43 H 2.826426 3.561678 5.291535 5.482148 6.803187 26 27 28 29 30 26 C 0.000000 27 C 1.382153 0.000000 28 C 2.403649 1.397482 0.000000 29 C 2.784405 2.422653 1.397909 0.000000 30 C 2.411600 2.784072 2.403355 1.381550 0.000000 31 C 3.708320 2.445297 1.428064 2.447361 3.709093 32 H 12.434394 13.670040 13.854877 12.829277 11.508681 33 H 9.625405 10.974714 11.514454 10.804034 9.431856 34 H 8.922625 10.199361 10.577080 9.754990 8.413991 35 H 11.135347 12.156014 12.068362 10.938481 9.798652 36 H 6.238330 7.306457 7.293373 6.203423 4.907996 37 H 2.876397 4.206575 5.251159 5.289081 4.302205 38 H 1.080426 2.124618 3.376457 3.864743 3.397433 39 H 2.141483 1.079943 2.150590 3.400092 3.863996 40 H 3.864475 3.399972 2.150797 1.080091 2.141485 41 H 3.385812 3.863721 3.386539 2.140719 1.079734 42 H 8.292295 9.440321 9.551236 8.536303 7.252169 43 H 7.806143 9.058959 9.422063 8.615399 7.289810 31 32 33 34 35 31 C 0.000000 32 H 15.206626 0.000000 33 H 12.933988 4.153343 0.000000 34 H 11.961384 4.989287 3.570750 0.000000 35 H 13.272201 5.608439 7.027063 4.251748 0.000000 36 H 8.608662 6.637413 5.409953 4.507019 5.821405 37 H 6.581529 10.688669 7.349352 6.961939 10.046963 38 H 4.567923 12.460885 9.366798 8.833951 11.411022 39 H 2.664449 14.569262 11.702484 11.009010 13.118652 40 H 2.667196 13.146485 11.418635 10.271280 11.058981 41 H 4.585076 10.736350 8.980937 7.865383 8.942508 42 H 10.873210 4.576748 3.828177 4.524006 6.135186 43 H 10.797519 5.146814 2.781271 4.432842 7.180795 36 37 38 39 40 36 H 0.000000 37 H 5.524456 0.000000 38 H 6.590589 2.205543 0.000000 39 H 8.304437 4.648917 2.447811 0.000000 40 H 6.525617 6.310330 4.944781 4.290248 0.000000 41 H 4.099279 4.782067 4.286273 4.943660 2.474109 42 H 2.673751 7.060825 8.459148 10.369282 8.874835 43 H 3.380000 6.114721 7.755402 9.875903 9.147225 41 42 43 41 H 0.000000 42 H 6.515542 0.000000 43 H 6.775876 1.779851 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): 0.3357671 0.0584784 0.0557239 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 2822.9157482306 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 = 2822.8805300648 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000148 -0.000055 0.000022 Rot= 1.000000 0.000001 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 489. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3302 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3198. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3169 985. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 6 cycles NFock= 6 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 -0.000001235 -0.000006558 0.000003746 2 9 0.000001275 0.000002549 0.000001782 3 9 0.000003778 0.000001728 0.000002115 4 8 -0.000008979 -0.000013548 -0.000001173 5 1 0.000004334 0.000000786 -0.000000233 6 7 0.000001197 -0.000000594 -0.000001835 7 7 0.000004313 -0.000005225 -0.000002528 8 7 -0.000010232 -0.000005260 -0.000000849 9 7 0.000003394 -0.000001874 -0.000008513 10 7 0.000002991 0.000001334 0.000002761 11 6 -0.000004808 0.000006910 -0.000005388 12 6 0.000001125 0.000000708 0.000001503 13 6 -0.000004087 -0.000004669 0.000004217 14 6 0.000007971 0.000020146 -0.000003519 15 6 0.000002795 -0.000010896 0.000007527 16 6 -0.000001582 0.000005972 -0.000003566 17 6 -0.000005632 -0.000005703 -0.000003726 18 6 0.000000395 0.000005350 0.000003512 19 6 0.000003790 0.000001725 0.000004147 20 6 -0.000006907 0.000004075 -0.000008378 21 6 -0.000004511 -0.000003762 -0.000001208 22 6 -0.000001645 0.000009257 0.000007235 23 6 0.000001552 0.000002972 -0.000006113 24 6 -0.000000808 -0.000003282 0.000005757 25 6 0.000000959 0.000000328 0.000000523 26 6 0.000002335 -0.000002477 -0.000003101 27 6 0.000000700 -0.000000024 0.000004046 28 6 0.000002629 0.000000022 0.000000368 29 6 0.000001947 0.000002871 0.000000182 30 6 0.000001636 -0.000000679 0.000000027 31 6 0.000002689 -0.000003505 -0.000001835 32 1 -0.000001688 -0.000000518 -0.000000998 33 1 -0.000003243 0.000001117 0.000000194 34 1 -0.000001231 0.000000684 0.000003637 35 1 -0.000001829 0.000000033 0.000000942 36 1 -0.000000481 -0.000000216 0.000000160 37 1 -0.000000233 -0.000000392 -0.000000522 38 1 0.000000474 0.000000613 0.000000610 39 1 0.000001828 -0.000000109 -0.000000824 40 1 0.000002787 -0.000001081 0.000000311 41 1 0.000001386 -0.000000073 0.000001028 42 1 0.000001050 -0.000000529 -0.000001079 43 1 -0.000000198 0.000001794 -0.000000943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020146 RMS 0.000004178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013343 RMS 0.000001858 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -8.21D-09 DEPred=-6.52D-09 R= 1.26D+00 Trust test= 1.26D+00 RLast= 8.90D-04 DXMaxT set to 1.56D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00090 0.00530 0.00598 0.01035 0.01207 Eigenvalues --- 0.01249 0.01450 0.01576 0.01639 0.01838 Eigenvalues --- 0.01862 0.01905 0.02077 0.02118 0.02123 Eigenvalues --- 0.02163 0.02182 0.02187 0.02221 0.02224 Eigenvalues --- 0.02226 0.02234 0.02253 0.02260 0.02272 Eigenvalues --- 0.02292 0.02356 0.02383 0.02444 0.02452 Eigenvalues --- 0.02529 0.02559 0.02609 0.04037 0.05302 Eigenvalues --- 0.05582 0.06053 0.06532 0.06957 0.07476 Eigenvalues --- 0.08104 0.08210 0.09346 0.12269 0.12795 Eigenvalues --- 0.15631 0.15884 0.15970 0.16000 0.16003 Eigenvalues --- 0.16004 0.16010 0.16025 0.16071 0.16176 Eigenvalues --- 0.16328 0.17222 0.20874 0.22045 0.22167 Eigenvalues --- 0.22996 0.23382 0.23535 0.23648 0.23821 Eigenvalues --- 0.24115 0.24146 0.24755 0.24978 0.24991 Eigenvalues --- 0.25055 0.25255 0.25865 0.26002 0.26421 Eigenvalues --- 0.27845 0.28999 0.33240 0.33916 0.34918 Eigenvalues --- 0.35240 0.35456 0.35465 0.35803 0.35848 Eigenvalues --- 0.35878 0.35933 0.35991 0.36066 0.36167 Eigenvalues --- 0.36334 0.36450 0.37107 0.38758 0.40701 Eigenvalues --- 0.40876 0.41475 0.42214 0.42618 0.42967 Eigenvalues --- 0.44378 0.45063 0.45701 0.46153 0.46487 Eigenvalues --- 0.47245 0.47280 0.47364 0.47941 0.49295 Eigenvalues --- 0.50315 0.51234 0.52322 0.52512 0.53486 Eigenvalues --- 0.54336 0.54822 0.55225 0.55750 0.57216 Eigenvalues --- 0.61204 0.70688 1.28877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.53026907D-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: 1.26923 -0.26923 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015621 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 3.34097 0.00001 0.00001 0.00002 0.00004 3.34100 R2 3.18443 -0.00000 0.00000 -0.00001 -0.00001 3.18443 R3 2.54230 -0.00000 -0.00000 -0.00001 -0.00001 2.54228 R4 2.58815 0.00000 0.00001 0.00001 0.00002 2.58817 R5 1.82316 -0.00001 -0.00000 -0.00001 -0.00001 1.82315 R6 2.66220 0.00001 0.00000 0.00003 0.00004 2.66223 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 0.00000 -0.00000 0.00000 -0.00000 2.48829 R9 2.55376 0.00000 -0.00000 0.00000 -0.00000 2.55376 R10 2.48861 -0.00000 -0.00000 -0.00000 -0.00000 2.48860 R11 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54133 R12 2.71828 0.00000 -0.00000 0.00001 0.00001 2.71829 R13 2.52760 -0.00001 -0.00001 -0.00001 -0.00002 2.52758 R14 2.52832 0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 -0.00000 -0.00000 -0.00000 2.03552 R17 2.03333 -0.00000 -0.00000 -0.00000 -0.00000 2.03332 R18 2.91844 -0.00000 -0.00001 -0.00002 -0.00003 2.91842 R19 2.04729 0.00000 -0.00000 0.00000 -0.00000 2.04729 R20 2.05648 -0.00000 -0.00000 -0.00000 -0.00000 2.05648 R21 2.94911 -0.00001 0.00000 -0.00002 -0.00002 2.94909 R22 2.77742 0.00000 0.00000 0.00001 0.00001 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62750 0.00001 0.00000 0.00001 0.00001 2.62751 R25 2.61352 -0.00000 -0.00000 -0.00000 -0.00000 2.61352 R26 2.03932 -0.00000 -0.00000 0.00000 -0.00000 2.03932 R27 2.63387 0.00000 0.00000 0.00001 0.00001 2.63389 R28 2.60298 0.00000 -0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 -0.00000 0.00000 0.00000 2.05050 R30 2.57460 -0.00000 -0.00000 -0.00001 -0.00001 2.57459 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R33 2.63972 -0.00000 -0.00000 -0.00000 -0.00001 2.63972 R34 2.03552 0.00000 -0.00000 0.00000 -0.00000 2.03552 R35 2.77427 -0.00000 0.00000 -0.00000 -0.00000 2.77427 R36 2.64029 -0.00000 -0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61189 0.00000 -0.00000 0.00000 0.00000 2.61189 R39 2.04171 -0.00000 -0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04080 -0.00000 -0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 -0.00000 -0.00000 -0.00000 2.69864 R44 2.61075 -0.00000 -0.00000 -0.00000 -0.00000 2.61075 R45 2.04108 -0.00000 -0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 -0.00000 -0.00000 -0.00000 2.04040 A1 1.55302 -0.00000 -0.00000 -0.00001 -0.00001 1.55301 A2 1.90320 0.00000 -0.00000 0.00000 0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78452 0.00000 -0.00000 0.00001 0.00001 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 -0.00001 -0.00000 -0.00001 2.10483 A7 2.25506 0.00000 0.00001 0.00002 0.00003 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01112 -0.00000 0.00000 -0.00001 -0.00000 2.01112 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15054 A11 2.12151 0.00000 -0.00000 0.00000 0.00000 2.12151 A12 1.92489 0.00000 -0.00000 0.00000 0.00000 1.92489 A13 2.21905 0.00000 0.00000 0.00001 0.00001 2.21906 A14 2.13924 -0.00000 -0.00000 -0.00001 -0.00001 2.13923 A15 1.93274 -0.00000 -0.00000 0.00000 -0.00000 1.93273 A16 1.87812 -0.00000 -0.00000 -0.00001 -0.00002 1.87810 A17 1.91813 0.00000 0.00001 0.00001 0.00001 1.91814 A18 1.92700 0.00000 -0.00000 0.00001 0.00000 1.92700 A19 1.88676 0.00000 0.00000 0.00001 0.00001 1.88678 A20 1.92140 -0.00000 -0.00000 -0.00001 -0.00001 1.92139 A21 1.83242 -0.00000 -0.00000 -0.00001 -0.00001 1.83241 A22 1.94697 0.00000 0.00000 -0.00000 0.00000 1.94697 A23 1.95894 -0.00000 -0.00001 -0.00000 -0.00001 1.95893 A24 1.91759 0.00000 0.00000 0.00002 0.00002 1.91761 A25 1.96291 0.00000 0.00002 0.00003 0.00005 1.96296 A26 1.84706 -0.00000 -0.00002 -0.00003 -0.00005 1.84701 A27 2.09282 0.00000 0.00000 0.00001 0.00002 2.09284 A28 2.11817 0.00000 -0.00000 -0.00000 -0.00001 2.11816 A29 2.06861 -0.00000 -0.00000 -0.00001 -0.00001 2.06860 A30 2.07131 0.00000 -0.00000 0.00001 0.00001 2.07132 A31 2.13722 -0.00000 -0.00001 -0.00002 -0.00003 2.13719 A32 2.07259 0.00000 0.00001 0.00001 0.00002 2.07261 A33 2.06458 0.00000 0.00000 0.00000 0.00001 2.06459 A34 2.08939 0.00000 -0.00000 0.00000 0.00000 2.08940 A35 2.12767 -0.00000 -0.00000 -0.00001 -0.00001 2.12766 A36 2.06810 0.00000 0.00000 0.00001 0.00001 2.06811 A37 2.06563 -0.00000 -0.00000 -0.00001 -0.00002 2.06561 A38 2.14783 0.00000 0.00000 0.00001 0.00001 2.14783 A39 2.09245 -0.00000 -0.00000 -0.00001 -0.00002 2.09243 A40 2.04833 -0.00000 -0.00000 -0.00001 -0.00002 2.04831 A41 2.10109 -0.00000 -0.00000 -0.00000 -0.00000 2.10108 A42 2.13252 0.00000 0.00000 0.00001 0.00002 2.13254 A43 2.22814 0.00000 -0.00000 0.00001 0.00001 2.22815 A44 2.04308 -0.00000 -0.00000 -0.00001 -0.00001 2.04307 A45 2.01182 -0.00000 0.00001 -0.00001 0.00000 2.01182 A46 1.96723 0.00000 -0.00000 -0.00000 -0.00000 1.96723 A47 2.19256 -0.00000 -0.00001 -0.00000 -0.00001 2.19256 A48 2.12214 -0.00000 0.00001 -0.00000 0.00001 2.12214 A49 1.94958 0.00000 0.00000 0.00001 0.00001 1.94959 A50 2.10138 -0.00000 -0.00000 -0.00000 -0.00000 2.10138 A51 2.23220 -0.00000 -0.00000 -0.00001 -0.00001 2.23219 A52 1.99685 -0.00000 0.00000 -0.00000 -0.00000 1.99685 A53 2.09639 0.00000 -0.00000 0.00000 0.00000 2.09639 A54 2.18989 0.00000 0.00000 0.00000 0.00000 2.18989 A55 2.12162 -0.00000 0.00000 -0.00000 0.00000 2.12162 A56 2.07997 -0.00000 -0.00000 -0.00000 -0.00000 2.07996 A57 2.08160 0.00000 -0.00000 0.00000 0.00000 2.08160 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10600 A60 2.07250 -0.00000 -0.00000 0.00000 -0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 0.00000 2.08923 A62 2.10086 -0.00000 -0.00000 -0.00000 -0.00000 2.10086 A63 2.09310 0.00000 -0.00000 0.00000 0.00000 2.09310 A64 2.09693 0.00000 -0.00000 0.00000 0.00000 2.09694 A65 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 0.00000 0.00000 2.09433 A67 2.08902 -0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09260 0.00000 -0.00000 0.00000 0.00000 2.09260 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 -0.00000 0.00000 -0.00000 2.07749 A72 2.10078 -0.00000 0.00000 -0.00000 0.00000 2.10078 A73 3.14094 0.00000 -0.00000 0.00001 0.00001 3.14095 A74 3.14130 0.00000 -0.00001 0.00000 -0.00001 3.14129 D1 -0.00431 0.00000 0.00000 0.00004 0.00004 -0.00427 D2 3.08386 -0.00000 -0.00002 0.00001 -0.00001 3.08386 D3 -0.00037 -0.00000 -0.00000 -0.00005 -0.00005 -0.00042 D4 3.13365 -0.00000 0.00000 -0.00003 -0.00003 3.13362 D5 -2.85360 0.00000 -0.00007 0.00001 -0.00005 -2.85365 D6 -0.77750 0.00000 -0.00007 0.00003 -0.00004 -0.77754 D7 1.29206 -0.00000 -0.00009 -0.00002 -0.00010 1.29196 D8 0.00374 0.00000 -0.00002 0.00005 0.00004 0.00378 D9 3.13801 -0.00000 0.00000 -0.00001 -0.00000 3.13801 D10 -0.01235 -0.00000 0.00001 -0.00000 0.00001 -0.01234 D11 3.13182 -0.00000 0.00000 -0.00003 -0.00003 3.13179 D12 -0.01359 0.00000 -0.00001 0.00008 0.00007 -0.01352 D13 -3.03349 -0.00000 -0.00005 -0.00005 -0.00010 -3.03359 D14 0.00609 -0.00000 0.00002 -0.00008 -0.00007 0.00603 D15 -3.12831 -0.00000 -0.00000 -0.00002 -0.00002 -3.12834 D16 0.01719 -0.00000 0.00000 -0.00005 -0.00005 0.01714 D17 -3.12684 -0.00000 0.00001 -0.00002 -0.00001 -3.12686 D18 3.02352 0.00000 0.00005 0.00009 0.00014 3.02366 D19 -0.12051 0.00000 0.00005 0.00012 0.00017 -0.12034 D20 1.74883 0.00000 0.00004 0.00011 0.00015 1.74898 D21 -0.35874 0.00000 0.00005 0.00011 0.00016 -0.35859 D22 -2.45098 0.00000 0.00005 0.00012 0.00017 -2.45081 D23 -1.24478 -0.00000 -0.00001 -0.00004 -0.00005 -1.24483 D24 2.93083 -0.00000 -0.00000 -0.00004 -0.00005 2.93078 D25 0.83859 0.00000 -0.00000 -0.00003 -0.00003 0.83857 D26 0.00797 -0.00000 -0.00000 -0.00003 -0.00003 0.00795 D27 -3.08265 0.00000 0.00002 0.00000 0.00002 -3.08262 D28 -0.00842 -0.00000 -0.00000 -0.00001 -0.00001 -0.00843 D29 -3.13964 -0.00000 -0.00000 0.00001 0.00001 -3.13964 D30 1.21194 0.00000 0.00000 -0.00001 -0.00001 1.21194 D31 -0.88377 0.00000 -0.00000 -0.00001 -0.00001 -0.88379 D32 -2.93628 0.00000 0.00001 -0.00000 0.00000 -2.93628 D33 -2.99293 -0.00000 -0.00001 -0.00002 -0.00003 -2.99296 D34 1.19453 -0.00000 -0.00001 -0.00002 -0.00003 1.19450 D35 -0.85797 -0.00000 -0.00000 -0.00001 -0.00002 -0.85799 D36 -0.89021 -0.00000 -0.00001 -0.00002 -0.00003 -0.89024 D37 -2.98593 -0.00000 -0.00001 -0.00002 -0.00004 -2.98596 D38 1.24475 -0.00000 -0.00000 -0.00002 -0.00002 1.24473 D39 -0.06827 0.00000 0.00001 0.00005 0.00005 -0.06822 D40 -3.11770 0.00000 0.00002 0.00004 0.00006 -3.11765 D41 1.95639 -0.00000 0.00001 0.00005 0.00005 1.95644 D42 -1.09304 -0.00000 0.00002 0.00004 0.00006 -1.09299 D43 -2.20351 0.00000 0.00002 0.00007 0.00009 -2.20342 D44 1.03024 0.00000 0.00004 0.00006 0.00010 1.03034 D45 0.09153 0.00000 0.00002 0.00008 0.00010 0.09163 D46 -3.03122 0.00000 0.00003 0.00006 0.00009 -3.03113 D47 -1.97022 0.00000 0.00002 0.00007 0.00008 -1.97013 D48 1.19022 0.00000 0.00002 0.00005 0.00007 1.19029 D49 2.21911 0.00000 0.00002 0.00005 0.00006 2.21917 D50 -0.90364 -0.00000 0.00002 0.00003 0.00005 -0.90359 D51 -3.08132 -0.00000 0.00002 -0.00001 0.00001 -3.08131 D52 -0.00965 0.00000 0.00001 0.00001 0.00003 -0.00962 D53 -0.02928 -0.00000 0.00000 -0.00000 0.00000 -0.02928 D54 3.04239 0.00000 -0.00000 0.00002 0.00002 3.04241 D55 0.04914 0.00000 -0.00001 0.00000 -0.00001 0.04912 D56 3.13708 0.00000 -0.00003 0.00002 -0.00001 3.13707 D57 -3.00154 0.00000 0.00000 -0.00001 -0.00001 -3.00155 D58 0.08640 0.00000 -0.00002 0.00001 -0.00000 0.08640 D59 3.13807 -0.00000 0.00001 -0.00001 -0.00000 3.13807 D60 -0.06327 -0.00000 0.00001 -0.00002 -0.00001 -0.06329 D61 0.06377 -0.00000 0.00001 -0.00003 -0.00002 0.06375 D62 -3.13757 -0.00000 0.00001 -0.00004 -0.00003 -3.13760 D63 -3.10154 0.00000 -0.00000 0.00002 0.00001 -3.10152 D64 0.09952 0.00000 -0.00000 0.00002 0.00002 0.09953 D65 0.10063 0.00000 -0.00000 0.00003 0.00003 0.10066 D66 -2.98150 0.00000 -0.00000 0.00003 0.00003 -2.98147 D67 -0.04358 -0.00000 -0.00001 -0.00002 -0.00003 -0.04360 D68 3.03557 -0.00000 -0.00001 -0.00002 -0.00003 3.03555 D69 3.03706 -0.00000 0.00000 0.00002 0.00002 3.03707 D70 -0.04930 -0.00000 0.00002 -0.00000 0.00001 -0.04929 D71 0.09278 -0.00000 0.00003 0.00002 0.00005 0.09283 D72 -3.10667 -0.00000 0.00001 -0.00002 -0.00001 -3.10668 D73 -3.06737 0.00000 0.00003 0.00003 0.00006 -3.06731 D74 0.01637 -0.00000 0.00001 -0.00000 0.00000 0.01637 D75 0.00506 0.00000 0.00000 0.00004 0.00005 0.00511 D76 3.13564 0.00000 0.00000 0.00002 0.00003 3.13567 D77 -3.12826 0.00000 -0.00001 0.00003 0.00003 -3.12823 D78 0.00232 0.00000 -0.00000 0.00001 0.00001 0.00233 D79 -3.07516 0.00000 -0.00006 0.00017 0.00012 -3.07504 D80 0.06699 0.00000 -0.00006 0.00017 0.00011 0.06710 D81 0.07802 0.00000 -0.00006 0.00019 0.00014 0.07816 D82 -3.06301 0.00000 -0.00006 0.00019 0.00013 -3.06288 D83 -3.13839 -0.00000 -0.00000 -0.00000 -0.00000 -3.13840 D84 0.00894 -0.00000 -0.00000 0.00001 0.00001 0.00895 D85 0.00264 -0.00000 -0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 -0.00000 0.00002 0.00001 -3.13319 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D89 -0.00244 0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 -0.00000 -0.00000 0.00000 0.00000 -3.14069 D93 3.13503 -0.00000 0.00000 -0.00002 -0.00001 3.13502 D94 -0.00473 -0.00000 0.00000 -0.00001 -0.00001 -0.00474 D95 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 0.00000 0.00000 0.00001 3.14128 D97 3.13875 0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 0.00000 0.00000 -0.00000 0.00000 -0.00214 D99 0.00123 -0.00000 -0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 -0.00000 -0.00000 0.00000 0.00000 0.00052 D104 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 -0.00000 -0.00000 0.00000 -0.00000 -3.14025 D106 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000792 0.000006 NO RMS Displacement 0.000156 0.000004 NO Predicted change in Energy=-2.674963D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233553 5.334806 7.763260 2 9 0 -0.209780 7.357469 1.458753 3 9 0 3.035354 10.100015 4.839502 4 8 0 2.786642 5.893097 5.091416 5 1 0 1.841178 5.708176 5.039620 6 7 0 4.846868 6.242501 1.499954 7 7 0 4.806084 8.242561 2.548202 8 7 0 4.711653 7.233166 3.441769 9 7 0 1.918385 7.707926 8.768214 10 7 0 -0.159813 9.190517 15.909516 11 6 0 4.888899 7.595878 1.403999 12 6 0 4.725090 6.052925 2.797277 13 6 0 4.466971 7.506992 4.832562 14 6 0 2.978471 7.285969 5.179785 15 6 0 2.077004 8.054437 4.163787 16 6 0 1.283518 7.344931 3.263259 17 6 0 0.549971 8.050026 2.326524 18 6 0 0.525173 9.443464 2.307194 19 6 0 1.348702 10.127438 3.173978 20 6 0 2.124201 9.440053 4.058438 21 6 0 2.626807 7.812870 6.506015 22 6 0 2.252306 7.097351 7.625976 23 6 0 1.777310 5.495456 9.377474 24 6 0 1.657999 6.836574 9.749544 25 6 0 1.270665 7.320222 11.080452 26 6 0 1.068407 6.441360 12.147599 27 6 0 0.700313 6.918350 13.391519 28 6 0 0.530007 8.292023 13.583812 29 6 0 0.732248 9.179780 12.523085 30 6 0 1.099800 8.692662 11.283609 31 6 0 0.149355 8.788418 14.867578 32 1 0 4.989570 8.118178 0.467342 33 1 0 4.646986 5.111125 3.311730 34 1 0 1.269233 6.266407 3.229027 35 1 0 -0.182732 9.937145 1.649514 36 1 0 2.643788 8.886331 6.628814 37 1 0 1.608272 4.622599 9.985586 38 1 0 1.201774 5.377080 12.017831 39 1 0 0.545712 6.235935 14.214127 40 1 0 0.599880 10.240725 12.676280 41 1 0 1.258067 9.368491 10.456548 42 1 0 4.749511 8.536205 5.018580 43 1 0 5.061598 6.838375 5.451949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057468 0.000000 3 F 5.647873 5.429725 0.000000 4 O 2.785022 4.931447 4.221786 0.000000 5 H 2.776972 4.444008 4.555695 0.964770 0.000000 6 N 6.847067 5.178275 5.414294 4.155143 4.674282 7 N 6.501522 5.208567 3.440302 4.008249 4.628276 8 N 5.331045 5.307382 3.603118 2.867540 3.621926 9 N 2.596336 7.621032 4.733338 4.191219 4.231710 10 N 9.325031 14.566644 11.557746 11.686996 11.588153 11 C 7.252828 5.104543 4.637782 4.573401 5.105856 12 C 5.602182 5.276970 4.837854 3.007690 3.669319 13 C 4.277328 5.768617 2.961984 2.344177 3.189576 14 C 3.322090 4.900626 2.835117 1.408793 1.950003 15 C 4.514101 3.610036 2.357841 2.456719 2.515480 16 C 5.019280 2.342294 3.625460 2.776573 2.478994 17 C 6.305947 1.345319 4.085908 4.159287 3.809510 18 C 7.040475 2.368836 3.625555 5.046904 4.811486 19 C 6.694310 3.611591 2.370552 4.865581 4.822140 20 C 5.530888 4.067307 1.369602 3.753234 3.869073 21 C 2.806442 5.807621 2.859232 2.390014 2.682771 22 C 1.767984 6.645613 4.170562 2.856526 2.964468 23 C 1.685127 8.373874 6.586185 4.421218 4.343536 24 C 2.555757 8.514526 6.054392 4.884889 4.846671 25 C 3.984067 9.734998 7.056261 6.340617 6.278202 26 C 4.669524 10.803909 8.406124 7.283038 7.187357 27 C 6.044480 11.975475 9.418726 8.619492 8.515886 28 C 6.747298 12.183503 9.274080 9.108680 9.022120 29 C 6.300291 11.252896 8.073944 8.381678 8.323701 30 C 4.995343 10.001277 6.874120 7.001876 6.960186 31 C 8.169618 13.489744 10.517204 10.531454 10.437380 32 H 8.280895 5.347412 5.182898 5.584437 6.051959 33 H 5.068610 5.662840 5.460813 2.690658 3.348825 34 H 4.728326 2.551816 4.517672 2.431128 1.979139 35 H 8.024827 2.586861 4.534162 6.084258 5.785604 36 H 3.750812 6.099983 2.197268 3.368003 3.642854 37 H 2.415978 9.137380 7.649891 5.191881 5.069053 38 H 4.378096 10.835523 8.786156 7.124136 7.015261 39 H 6.728635 12.826854 10.440930 9.400168 9.280535 40 H 7.132650 11.610410 8.207704 9.011878 8.966793 41 H 4.947322 9.335904 5.936757 6.572636 6.563614 42 H 4.910425 6.217423 2.327210 3.293050 4.056672 43 H 3.949774 6.633438 3.888323 2.489771 3.437800 6 7 8 9 10 6 N 0.000000 7 N 2.258479 0.000000 8 N 2.184112 1.351391 0.000000 9 N 7.971893 6.878458 6.033138 0.000000 10 N 15.536831 14.285779 13.528013 7.583876 0.000000 11 C 1.357426 1.316912 2.077374 7.941547 15.441580 12 C 1.316744 2.205245 1.344812 6.802111 14.340069 13 C 3.584625 2.423709 1.438456 4.693082 12.121893 14 C 4.256864 3.343721 2.455078 3.765455 11.340338 15 C 4.248678 3.177008 2.852572 4.620170 12.010669 16 C 4.125780 3.704796 3.434598 5.553318 12.861462 17 C 4.734310 4.266228 4.385274 6.594313 13.649256 18 C 5.438277 4.452690 4.868192 6.833587 13.621907 19 C 5.489286 3.987210 4.444993 6.121605 12.858747 20 C 4.917631 3.302620 3.456232 5.022411 12.071745 21 C 5.696962 4.538521 3.751299 2.372850 9.903989 22 C 6.707508 5.798023 4.855350 1.337539 8.877877 23 C 8.487378 7.959838 6.845627 2.299157 7.750709 24 C 8.864398 7.984145 7.019268 1.337933 6.840376 25 C 10.282832 9.281659 8.378392 2.432345 5.372535 26 C 11.299941 10.457676 9.470569 3.707681 4.818548 27 C 12.611900 11.669980 10.732544 4.845832 3.498980 28 C 12.994439 11.835201 11.021270 5.045667 2.586898 29 C 12.127123 10.815397 10.104220 4.203847 3.501972 30 C 10.759355 9.499815 8.756145 2.822588 4.820114 31 C 14.395892 13.181431 12.400907 6.441986 1.158837 32 H 2.145883 2.092634 3.115718 8.860303 16.313394 33 H 2.145343 3.227101 2.127006 6.630373 14.087262 34 H 3.973630 4.108286 3.581918 5.760379 13.091501 35 H 6.242567 5.344860 5.871855 7.749839 14.279553 36 H 6.176455 4.662763 4.143220 2.547917 9.699698 37 H 9.225971 8.868191 7.698544 3.331277 7.686673 38 H 11.165187 10.529763 9.450563 4.062805 5.616176 39 H 13.422003 12.580585 11.592810 5.805942 3.478745 40 H 12.606861 11.147321 10.546482 4.840094 3.483373 41 H 10.142578 8.740600 8.105183 2.458449 5.637102 42 H 4.201343 2.488412 2.045892 4.770857 11.964200 43 H 4.002429 3.235549 2.078256 4.651184 11.922936 11 12 13 14 15 11 C 0.000000 12 C 2.085368 0.000000 13 C 3.455571 2.514622 0.000000 14 C 4.242917 3.201159 1.544359 0.000000 15 C 3.966543 3.589674 2.541436 1.560589 0.000000 16 C 4.064308 3.705514 3.552934 2.559182 1.394263 17 C 4.459103 4.652057 4.681666 3.823937 2.389014 18 C 4.824048 5.419893 5.066081 4.350315 2.790074 19 C 4.698364 5.305050 4.397868 3.841010 2.409871 20 C 4.253303 4.452840 3.134416 2.574350 1.390416 21 C 5.585223 4.610308 2.506035 1.469754 2.417988 22 C 6.775924 5.524656 3.588273 2.558660 3.596317 23 C 8.813063 7.231817 5.651263 4.719038 5.815559 24 C 8.981280 7.639056 5.702324 4.777897 5.732315 25 C 10.334474 9.063668 7.020497 6.142934 7.002107 26 C 11.460979 10.047425 8.136066 7.274073 8.207347 27 C 12.716287 11.365992 9.369630 8.529814 9.398777 28 C 12.955015 11.788199 9.628101 8.811061 9.549163 29 C 11.975833 10.968653 8.711516 7.909241 8.541231 30 C 10.637994 9.598374 7.372901 6.539485 7.214855 31 C 14.323177 13.195168 10.999337 10.203656 10.900720 32 H 1.077152 3.124710 4.438672 5.190782 4.706465 33 H 3.141968 1.075988 2.843504 3.317155 3.999236 34 H 4.266170 3.489259 3.786278 2.786836 2.173320 35 H 5.591355 6.363272 6.136544 5.429986 3.869440 36 H 5.831337 5.200066 2.907420 2.184687 2.662639 37 H 9.656425 7.964432 6.560910 5.662747 6.774257 38 H 11.453008 9.893894 8.174724 7.318427 8.343876 39 H 13.594562 12.159159 10.247225 9.414893 10.327688 40 H 12.347276 11.495639 9.162510 8.401530 8.912030 41 H 9.913312 9.037570 6.737319 5.927978 6.480450 42 H 3.737491 3.331886 1.083380 2.173859 2.846939 43 H 4.121837 2.788809 1.088242 2.147983 3.470730 16 17 18 19 20 16 C 0.000000 17 C 1.383013 0.000000 18 C 2.427548 1.393793 0.000000 19 C 2.784702 2.381552 1.377438 0.000000 20 C 2.393448 2.722113 2.371446 1.362412 0.000000 21 C 3.541024 4.673075 4.970493 4.253616 2.981773 22 C 4.475840 5.647099 6.064377 5.460605 4.269893 23 C 6.406872 7.599216 8.194112 7.753859 6.631163 24 C 6.516944 7.602725 7.966665 7.359587 6.275678 25 C 7.817242 8.813811 9.057260 8.390404 7.384503 26 C 8.932760 9.965446 10.302490 9.705236 8.691455 27 C 10.154002 11.123732 11.369659 10.729250 9.772044 28 C 10.391274 11.259907 11.335253 10.602059 9.725851 29 C 9.455947 10.260576 10.221391 9.417211 8.582279 30 C 8.134872 8.996926 9.026069 8.239336 7.335604 31 C 11.748625 12.569159 12.583067 11.830963 11.007368 32 H 4.706367 4.813651 5.007223 4.961747 4.780551 33 H 4.037964 5.137441 6.063629 6.005085 5.065732 34 H 1.079161 2.124416 3.390736 3.862241 3.389826 35 H 3.387276 2.134576 1.085077 2.169214 3.372233 36 H 3.943755 4.857280 4.845134 3.892747 2.680188 37 H 7.259906 8.457452 9.130802 8.761771 7.655399 38 H 8.973385 10.074270 10.549395 10.039981 8.983905 39 H 11.031579 12.025226 12.331412 11.733434 10.765501 40 H 9.872079 10.579182 10.399959 9.532434 8.788164 41 H 7.472540 8.266622 8.182587 7.322570 6.456866 42 H 4.063667 5.011953 5.100957 4.183310 2.937868 43 H 4.395548 5.620601 6.103698 5.458268 4.164001 21 22 23 24 25 21 C 0.000000 22 C 1.380771 0.000000 23 C 3.786467 2.420627 0.000000 24 C 3.523099 2.220529 1.396878 0.000000 25 C 4.796592 3.598151 2.546879 1.468080 0.000000 26 C 6.011416 4.719854 3.011788 2.500896 1.397180 27 C 7.205673 5.973459 4.392847 3.766674 2.414091 28 C 7.397390 6.315803 5.202867 4.253506 2.785639 29 C 6.454682 5.534326 4.955932 3.747019 2.414340 30 C 5.092268 4.153501 3.783450 2.471843 1.397877 31 C 8.775261 7.728060 6.605685 5.681547 4.213699 32 H 6.491644 7.731801 9.827907 9.944906 11.274089 33 H 4.645859 5.319051 6.721309 7.304565 8.754010 34 H 3.869522 4.581491 6.217388 6.556933 7.921830 35 H 5.999304 7.050669 9.126430 8.866359 9.894606 36 H 1.080595 2.085195 4.450163 3.861637 4.914798 37 H 4.829354 3.479503 1.077151 2.227077 2.930849 38 H 6.192246 4.832323 2.704947 2.735578 2.158524 39 H 8.138346 6.859901 5.045627 4.640091 3.394283 40 H 6.933619 6.173887 5.897969 4.612336 3.394990 41 H 4.460955 3.762808 4.053938 2.659023 2.141220 42 H 2.691013 3.886496 6.089343 5.901544 7.094172 43 H 2.826465 3.561682 5.291476 5.482135 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382154 0.000000 28 C 2.403651 1.397483 0.000000 29 C 2.784409 2.422656 1.397911 0.000000 30 C 2.411602 2.784072 2.403354 1.381549 0.000000 31 C 3.708318 2.445293 1.428061 2.447361 3.709090 32 H 12.434454 13.670102 13.854953 12.829370 11.508779 33 H 9.625400 10.974718 11.514482 10.804081 9.431903 34 H 8.922548 10.199262 10.576916 9.754773 8.413781 35 H 11.135334 12.155969 12.068219 10.938251 9.798440 36 H 6.238325 7.306451 7.293372 6.203429 4.908007 37 H 2.876395 4.206572 5.251149 5.289065 4.302188 38 H 1.080425 2.124617 3.376457 3.864746 3.397435 39 H 2.141482 1.079942 2.150591 3.400094 3.863995 40 H 3.864479 3.399975 2.150799 1.080090 2.141483 41 H 3.385812 3.863721 3.386537 2.140717 1.079733 42 H 8.292275 9.440317 9.551285 8.536404 7.252274 43 H 7.806082 9.058917 9.422080 8.615474 7.289889 31 32 33 34 35 31 C 0.000000 32 H 15.206700 0.000000 33 H 12.934017 4.153345 0.000000 34 H 11.961210 4.989676 3.570816 0.000000 35 H 13.272041 5.608822 7.027062 4.251750 0.000000 36 H 8.608660 6.637506 5.409993 4.506878 5.821241 37 H 6.581515 10.688743 7.349339 6.961907 10.046999 38 H 4.567918 12.460932 9.366771 8.833942 11.411093 39 H 2.664445 14.569311 11.702474 11.008943 13.118654 40 H 2.667200 13.146587 11.418697 10.271018 11.058671 41 H 4.585075 10.736463 8.981000 7.865120 8.942210 42 H 10.873262 4.576695 3.828187 4.524026 6.135166 43 H 10.797540 5.146785 2.781337 4.432895 7.180799 36 37 38 39 40 36 H 0.000000 37 H 5.524457 0.000000 38 H 6.590581 2.205561 0.000000 39 H 8.304426 4.648919 2.447808 0.000000 40 H 6.525625 6.310311 4.944783 4.290251 0.000000 41 H 4.099299 4.782044 4.286273 4.943658 2.474108 42 H 2.673858 7.060797 8.459080 10.369246 8.874976 43 H 3.380080 6.114653 7.755283 9.875824 9.147341 41 42 43 41 H 0.000000 42 H 6.515703 0.000000 43 H 6.776012 1.779841 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): 0.3357538 0.0584788 0.0557238 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 2822.9078370554 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 = 2822.8726191883 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000112 0.000074 -0.000038 Rot= 1.000000 -0.000001 0.000001 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1997 772. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3282 1771. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 6 cycles NFock= 6 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 -0.000005780 0.000000728 0.000000057 2 9 -0.000001112 0.000000777 -0.000000388 3 9 -0.000000599 -0.000000313 -0.000001187 4 8 -0.000001778 -0.000003965 0.000000190 5 1 0.000000451 0.000000750 0.000000356 6 7 -0.000002477 0.000000952 -0.000003783 7 7 -0.000004521 -0.000002906 -0.000002288 8 7 -0.000000567 -0.000003556 -0.000002045 9 7 0.000000832 0.000000252 -0.000003834 10 7 0.000003907 0.000000158 0.000001255 11 6 0.000002071 0.000003203 -0.000003213 12 6 -0.000002665 0.000001213 0.000004761 13 6 -0.000001656 -0.000002250 0.000003152 14 6 -0.000001179 0.000007034 -0.000001242 15 6 0.000001851 -0.000005879 0.000003572 16 6 -0.000000955 0.000003656 -0.000001747 17 6 -0.000001902 0.000000697 0.000000848 18 6 -0.000000117 0.000001387 0.000001353 19 6 0.000000030 0.000001414 0.000001111 20 6 0.000000028 0.000003467 -0.000000459 21 6 0.000000552 -0.000002365 -0.000003620 22 6 0.000002832 -0.000000176 0.000003898 23 6 0.000005317 -0.000000147 -0.000003490 24 6 -0.000003226 -0.000000720 0.000004256 25 6 0.000000976 0.000001298 -0.000000344 26 6 0.000001675 -0.000001272 -0.000001452 27 6 0.000001013 0.000001297 0.000002357 28 6 0.000003466 -0.000001461 -0.000001035 29 6 0.000001873 0.000001117 0.000001949 30 6 0.000001977 -0.000001686 -0.000000534 31 6 0.000000930 -0.000000984 0.000000632 32 1 -0.000001553 -0.000000378 -0.000001390 33 1 -0.000002473 -0.000000240 -0.000000105 34 1 -0.000002260 0.000000416 0.000001014 35 1 -0.000001580 0.000001159 0.000001112 36 1 -0.000000242 0.000000321 0.000000738 37 1 0.000000065 -0.000000773 -0.000000059 38 1 0.000000660 -0.000000312 0.000000052 39 1 0.000001709 -0.000000447 -0.000000016 40 1 0.000002631 -0.000000461 0.000000552 41 1 0.000001455 0.000000182 0.000000658 42 1 0.000000623 -0.000000740 -0.000000821 43 1 -0.000000284 -0.000000446 -0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007034 RMS 0.000002126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004995 RMS 0.000001035 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -2.64D-09 DEPred=-2.67D-09 R= 9.88D-01 Trust test= 9.88D-01 RLast= 5.86D-04 DXMaxT set to 1.56D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00090 0.00531 0.00537 0.01003 0.01127 Eigenvalues --- 0.01274 0.01427 0.01564 0.01643 0.01839 Eigenvalues --- 0.01863 0.01905 0.02076 0.02118 0.02123 Eigenvalues --- 0.02150 0.02182 0.02188 0.02213 0.02223 Eigenvalues --- 0.02225 0.02253 0.02258 0.02263 0.02289 Eigenvalues --- 0.02321 0.02343 0.02431 0.02443 0.02527 Eigenvalues --- 0.02533 0.02591 0.03333 0.03930 0.05293 Eigenvalues --- 0.05564 0.06131 0.06522 0.06845 0.07641 Eigenvalues --- 0.08092 0.08195 0.09294 0.12269 0.12766 Eigenvalues --- 0.15286 0.15899 0.15954 0.15996 0.16001 Eigenvalues --- 0.16008 0.16010 0.16031 0.16046 0.16142 Eigenvalues --- 0.16235 0.17042 0.20624 0.21883 0.22046 Eigenvalues --- 0.22968 0.23082 0.23446 0.23650 0.23832 Eigenvalues --- 0.24031 0.24134 0.24896 0.24946 0.25027 Eigenvalues --- 0.25073 0.25334 0.25861 0.26172 0.26579 Eigenvalues --- 0.27994 0.28930 0.33246 0.33805 0.34910 Eigenvalues --- 0.35059 0.35451 0.35472 0.35800 0.35856 Eigenvalues --- 0.35876 0.35906 0.35958 0.36076 0.36165 Eigenvalues --- 0.36338 0.36445 0.37089 0.38915 0.40484 Eigenvalues --- 0.40681 0.41487 0.42147 0.42257 0.42960 Eigenvalues --- 0.44112 0.45080 0.45512 0.46149 0.46604 Eigenvalues --- 0.47207 0.47283 0.47310 0.48098 0.49414 Eigenvalues --- 0.50458 0.51469 0.52284 0.52572 0.53403 Eigenvalues --- 0.54285 0.54903 0.55051 0.55654 0.57186 Eigenvalues --- 0.60933 0.69078 1.28842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.04595980D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.00209012D-04 Quartic linear search produced a step of -0.02565. Iteration 1 RMS(Cart)= 0.00008236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 -0.00000 0.00001 0.00001 3.34102 R2 3.18443 -0.00000 0.00000 -0.00001 -0.00001 3.18442 R3 2.54228 0.00000 0.00000 -0.00001 -0.00001 2.54228 R4 2.58817 -0.00000 -0.00000 0.00001 0.00001 2.58818 R5 1.82315 -0.00000 0.00000 -0.00001 -0.00001 1.82314 R6 2.66223 0.00000 -0.00000 0.00002 0.00002 2.66226 R7 2.56516 0.00000 -0.00000 0.00000 0.00000 2.56517 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54133 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71829 0.00000 -0.00000 0.00001 0.00000 2.71829 R13 2.52758 -0.00000 0.00000 -0.00001 -0.00001 2.52757 R14 2.52833 0.00000 -0.00000 0.00001 0.00001 2.52833 R15 2.18988 0.00000 -0.00000 0.00000 0.00000 2.18989 R16 2.03552 0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91842 -0.00000 0.00000 -0.00002 -0.00001 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94909 -0.00000 0.00000 -0.00002 -0.00002 2.94907 R22 2.77743 -0.00000 -0.00000 0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62751 0.00000 -0.00000 0.00001 0.00001 2.62752 R25 2.61352 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 -0.00000 0.00001 0.00001 2.63389 R28 2.60298 0.00000 -0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 -0.00000 0.00000 0.00000 2.05050 R30 2.57459 -0.00000 0.00000 -0.00001 -0.00001 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 -0.00000 0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77427 -0.00000 0.00000 -0.00000 -0.00000 2.77427 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 -0.00000 0.00000 0.00000 2.64161 R38 2.61189 0.00000 -0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 -0.00000 -0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 -0.00000 0.00000 0.00000 2.64167 R43 2.69864 0.00000 0.00000 -0.00000 -0.00000 2.69864 R44 2.61075 0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00001 -0.00001 1.55300 A2 1.90320 -0.00000 -0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 -0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 -0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A6 2.10483 0.00000 0.00000 -0.00000 -0.00000 2.10483 A7 2.25509 -0.00000 -0.00000 0.00001 0.00001 2.25510 A8 1.95806 -0.00000 -0.00000 0.00000 0.00000 1.95807 A9 2.01112 -0.00000 0.00000 -0.00001 -0.00001 2.01111 A10 2.15054 0.00000 -0.00000 0.00000 0.00000 2.15054 A11 2.12151 0.00000 -0.00000 0.00000 0.00000 2.12151 A12 1.92489 -0.00000 -0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 -0.00000 0.00001 0.00001 2.21906 A14 2.13923 -0.00000 0.00000 -0.00001 -0.00001 2.13922 A15 1.93273 -0.00000 0.00000 -0.00001 -0.00001 1.93273 A16 1.87810 -0.00000 0.00000 -0.00001 -0.00001 1.87810 A17 1.91814 0.00000 -0.00000 0.00000 0.00000 1.91814 A18 1.92700 0.00000 -0.00000 0.00001 0.00001 1.92701 A19 1.88678 0.00000 -0.00000 0.00001 0.00001 1.88678 A20 1.92139 -0.00000 0.00000 -0.00001 -0.00001 1.92138 A21 1.83241 -0.00000 0.00000 -0.00002 -0.00002 1.83239 A22 1.94697 0.00000 -0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00002 -0.00002 1.95891 A24 1.91761 0.00000 -0.00000 0.00002 0.00002 1.91763 A25 1.96296 0.00000 -0.00000 0.00003 0.00003 1.96298 A26 1.84701 -0.00000 0.00000 -0.00001 -0.00001 1.84700 A27 2.09284 0.00000 -0.00000 0.00001 0.00001 2.09285 A28 2.11816 0.00000 0.00000 0.00001 0.00001 2.11817 A29 2.06860 -0.00000 0.00000 -0.00001 -0.00001 2.06859 A30 2.07132 0.00000 -0.00000 0.00001 0.00001 2.07132 A31 2.13719 -0.00000 0.00000 -0.00002 -0.00001 2.13718 A32 2.07261 -0.00000 -0.00000 0.00001 0.00001 2.07262 A33 2.06459 -0.00000 -0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 -0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00001 -0.00001 2.12765 A36 2.06811 0.00000 -0.00000 0.00001 0.00001 2.06811 A37 2.06561 -0.00000 0.00000 -0.00001 -0.00001 2.06560 A38 2.14783 0.00000 -0.00000 0.00000 0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00001 -0.00001 2.09243 A40 2.04831 0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00001 -0.00001 2.10108 A42 2.13254 0.00000 -0.00000 0.00001 0.00001 2.13255 A43 2.22815 -0.00000 -0.00000 -0.00000 -0.00000 2.22815 A44 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01182 0.00000 -0.00000 0.00000 0.00000 2.01182 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00001 -0.00001 2.19255 A48 2.12214 0.00000 -0.00000 0.00001 0.00001 2.12215 A49 1.94959 0.00000 -0.00000 0.00001 0.00001 1.94960 A50 2.10138 -0.00000 0.00000 -0.00001 -0.00001 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99685 -0.00000 0.00000 -0.00001 -0.00001 1.99684 A53 2.09639 0.00000 -0.00000 0.00000 0.00000 2.09639 A54 2.18989 0.00000 -0.00000 0.00001 0.00001 2.18990 A55 2.12162 -0.00000 -0.00000 -0.00000 -0.00000 2.12162 A56 2.07996 0.00000 0.00000 0.00000 0.00000 2.07996 A57 2.08160 0.00000 -0.00000 0.00000 0.00000 2.08160 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10600 0.00000 -0.00000 0.00000 0.00000 2.10601 A60 2.07250 0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 -0.00000 -0.00000 -0.00000 -0.00000 2.08923 A62 2.10086 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 0.00000 -0.00000 0.00000 0.00000 2.09310 A64 2.09694 0.00000 -0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09433 -0.00000 -0.00000 0.00000 0.00000 2.09433 A67 2.08902 -0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09260 0.00000 -0.00000 0.00000 0.00000 2.09261 A69 2.10156 0.00000 -0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 -0.00000 0.00000 0.00000 2.10491 A71 2.07749 0.00000 0.00000 0.00000 0.00000 2.07749 A72 2.10078 -0.00000 -0.00000 -0.00000 -0.00000 2.10078 A73 3.14095 0.00000 -0.00000 0.00001 0.00001 3.14096 A74 3.14129 0.00000 0.00000 0.00001 0.00001 3.14130 D1 -0.00427 -0.00000 -0.00000 -0.00009 -0.00009 -0.00435 D2 3.08386 -0.00000 0.00000 -0.00006 -0.00006 3.08380 D3 -0.00042 0.00000 0.00000 0.00009 0.00009 -0.00033 D4 3.13362 0.00000 0.00000 0.00004 0.00004 3.13366 D5 -2.85365 -0.00000 0.00000 -0.00004 -0.00003 -2.85369 D6 -0.77754 0.00000 0.00000 -0.00002 -0.00002 -0.77756 D7 1.29196 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0.00000 0.00000 0.83857 D26 0.00795 0.00000 0.00000 0.00006 0.00006 0.00801 D27 -3.08262 0.00000 -0.00000 0.00003 0.00003 -3.08259 D28 -0.00843 0.00000 0.00000 0.00001 0.00001 -0.00842 D29 -3.13964 -0.00000 -0.00000 -0.00002 -0.00002 -3.13966 D30 1.21194 0.00000 0.00000 -0.00001 -0.00001 1.21193 D31 -0.88379 -0.00000 0.00000 -0.00002 -0.00002 -0.88380 D32 -2.93628 -0.00000 -0.00000 -0.00003 -0.00003 -2.93631 D33 -2.99296 0.00000 0.00000 -0.00002 -0.00002 -2.99298 D34 1.19450 -0.00000 0.00000 -0.00002 -0.00002 1.19448 D35 -0.85799 -0.00000 0.00000 -0.00004 -0.00004 -0.85803 D36 -0.89024 0.00000 0.00000 -0.00002 -0.00002 -0.89026 D37 -2.98596 0.00000 0.00000 -0.00002 -0.00002 -2.98599 D38 1.24473 -0.00000 0.00000 -0.00004 -0.00004 1.24469 D39 -0.06822 0.00000 -0.00000 0.00000 0.00000 -0.06821 D40 -3.11765 -0.00000 -0.00000 -0.00001 -0.00001 -3.11766 D41 1.95644 -0.00000 -0.00000 -0.00000 -0.00000 1.95644 D42 -1.09299 -0.00000 -0.00000 -0.00002 -0.00002 -1.09300 D43 -2.20342 0.00000 -0.00000 0.00004 0.00003 -2.20338 D44 1.03034 0.00000 -0.00000 0.00002 0.00002 1.03036 D45 0.09163 -0.00000 -0.00000 0.00002 0.00002 0.09165 D46 -3.03113 -0.00000 -0.00000 0.00001 0.00001 -3.03112 D47 -1.97013 0.00000 -0.00000 0.00004 0.00003 -1.97010 D48 1.19029 0.00000 -0.00000 0.00003 0.00003 1.19032 D49 2.21917 -0.00000 -0.00000 -0.00000 -0.00000 2.21917 D50 -0.90359 -0.00000 -0.00000 -0.00000 -0.00001 -0.90359 D51 -3.08131 -0.00000 -0.00000 -0.00001 -0.00001 -3.08132 D52 -0.00962 0.00000 -0.00000 0.00001 0.00001 -0.00961 D53 -0.02928 -0.00000 -0.00000 -0.00000 -0.00000 -0.02928 D54 3.04241 0.00000 -0.00000 0.00003 0.00003 3.04243 D55 0.04912 0.00000 0.00000 0.00001 0.00002 0.04914 D56 3.13707 0.00000 0.00000 0.00002 0.00002 3.13710 D57 -3.00155 0.00000 0.00000 0.00000 0.00000 -3.00155 D58 0.08640 0.00000 0.00000 0.00001 0.00001 0.08641 D59 3.13807 -0.00000 0.00000 -0.00001 -0.00001 3.13806 D60 -0.06329 -0.00000 0.00000 -0.00002 -0.00002 -0.06330 D61 0.06375 -0.00000 0.00000 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-0.00000 -0.00011 -0.00011 -3.07515 D80 0.06710 0.00000 -0.00000 -0.00011 -0.00011 0.06699 D81 0.07816 -0.00000 -0.00000 -0.00014 -0.00014 0.07802 D82 -3.06288 -0.00000 -0.00000 -0.00014 -0.00014 -3.06303 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 -0.00000 -0.00000 -0.00001 -0.00001 0.00894 D85 0.00265 0.00000 -0.00000 -0.00000 -0.00000 0.00264 D86 -3.13319 -0.00000 -0.00000 -0.00001 -0.00001 -3.13320 D87 3.13862 0.00000 -0.00000 0.00000 0.00000 3.13862 D88 -0.00162 0.00000 -0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 0.00000 0.00000 0.00000 0.00000 3.14052 D91 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 -0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 0.00000 0.00000 0.00001 0.00001 3.13503 D94 -0.00474 -0.00000 0.00000 0.00001 0.00001 -0.00474 D95 -0.00102 -0.00000 -0.00000 0.00000 0.00000 -0.00102 D96 3.14128 -0.00000 -0.00000 0.00000 0.00000 3.14128 D97 3.13874 0.00000 0.00000 0.00001 0.00001 3.13875 D98 -0.00214 -0.00000 -0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000503 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-1.216037D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233531 5.334846 7.763215 2 9 0 -0.209833 7.357429 1.458787 3 9 0 3.035310 10.100075 4.839446 4 8 0 2.786651 5.893139 5.091434 5 1 0 1.841191 5.708207 5.039667 6 7 0 4.846967 6.242424 1.499995 7 7 0 4.806161 8.242515 2.548178 8 7 0 4.711643 7.233150 3.441771 9 7 0 1.918324 7.707955 8.768188 10 7 0 -0.159776 9.190468 15.909534 11 6 0 4.889080 7.595798 1.404003 12 6 0 4.725084 6.052892 2.797315 13 6 0 4.466961 7.507032 4.832556 14 6 0 2.978466 7.286027 5.179776 15 6 0 2.076985 8.054462 4.163779 16 6 0 1.283492 7.344940 3.263270 17 6 0 0.549914 8.050008 2.326540 18 6 0 0.525080 9.443449 2.307211 19 6 0 1.348618 10.127450 3.173966 20 6 0 2.124150 9.440084 4.058407 21 6 0 2.626768 7.812927 6.505997 22 6 0 2.252275 7.097400 7.625955 23 6 0 1.777391 5.495482 9.377456 24 6 0 1.657991 6.836591 9.749526 25 6 0 1.270660 7.320223 11.080439 26 6 0 1.068335 6.441341 12.147557 27 6 0 0.700247 6.918318 13.391486 28 6 0 0.530019 8.291994 13.583815 29 6 0 0.732326 9.179772 12.523117 30 6 0 1.099868 8.692667 11.283633 31 6 0 0.149376 8.788372 14.867589 32 1 0 4.989837 8.118066 0.467337 33 1 0 4.646896 5.111114 3.311796 34 1 0 1.269214 6.266415 3.229072 35 1 0 -0.182869 9.937102 1.649558 36 1 0 2.643716 8.886388 6.628793 37 1 0 1.608425 4.622614 9.985573 38 1 0 1.201632 5.377056 12.017761 39 1 0 0.545591 6.235886 14.214069 40 1 0 0.600018 10.240720 12.676339 41 1 0 1.258184 9.368511 10.456594 42 1 0 4.749513 8.536250 5.018527 43 1 0 5.061588 6.838444 5.451973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057385 0.000000 3 F 5.647892 5.429725 0.000000 4 O 2.784968 4.931448 4.221805 0.000000 5 H 2.776876 4.444022 4.555712 0.964766 0.000000 6 N 6.847019 5.178432 5.414380 4.155158 4.674330 7 N 6.501505 5.208679 3.440400 4.008258 4.628312 8 N 5.330992 5.307409 3.603172 2.867509 3.621908 9 N 2.596338 7.620975 4.733382 4.191190 4.231644 10 N 9.325033 14.566626 11.557803 11.686962 11.588097 11 C 7.252822 5.104775 4.637902 4.573445 5.105946 12 C 5.602106 5.277014 4.837906 3.007661 3.669304 13 C 4.277307 5.768630 2.962018 2.344164 3.189566 14 C 3.322077 4.900622 2.835124 1.408805 1.950010 15 C 4.514062 3.610037 2.357848 2.456723 2.515490 16 C 5.019219 2.342292 3.625461 2.776580 2.479014 17 C 6.305879 1.345316 4.085910 4.159293 3.809526 18 C 7.040412 2.368839 3.625552 5.046910 4.811496 19 C 6.694276 3.611595 2.370549 4.865594 4.822155 20 C 5.530872 4.067303 1.369606 3.753248 3.869088 21 C 2.806442 5.807590 2.859256 2.390007 2.682740 22 C 1.767990 6.645566 4.170591 2.856501 2.964411 23 C 1.685123 8.373842 6.586211 4.421168 4.343470 24 C 2.555761 8.514481 6.054438 4.884854 4.846605 25 C 3.984070 9.734959 7.056314 6.340582 6.278139 26 C 4.669525 10.803829 8.406177 7.282995 7.187273 27 C 6.044483 11.975407 9.418784 8.619451 8.515808 28 C 6.747300 12.183476 9.274138 9.108646 9.022061 29 C 6.300296 11.252910 8.074001 8.381653 8.323662 30 C 4.995348 10.001289 6.874175 7.001852 6.960149 31 C 8.169619 13.489722 10.517264 10.531420 10.437323 32 H 8.280904 5.347719 5.183037 5.584496 6.052073 33 H 5.068482 5.662808 5.460830 2.690573 3.348737 34 H 4.728232 2.551823 4.517671 2.431119 1.979144 35 H 8.024747 2.586858 4.534162 6.084258 5.785604 36 H 3.750815 6.099952 2.197304 3.368003 3.642829 37 H 2.415969 9.137360 7.649916 5.191826 5.068992 38 H 4.378100 10.835407 8.786210 7.124089 7.015161 39 H 6.728635 12.826758 10.440987 9.400122 9.280445 40 H 7.132653 11.610456 8.207760 9.011859 8.966768 41 H 4.947327 9.335955 5.936810 6.572623 6.563598 42 H 4.910444 6.217433 2.327254 3.293049 4.056674 43 H 3.949753 6.633457 3.888346 2.489765 3.437788 6 7 8 9 10 6 N 0.000000 7 N 2.258476 0.000000 8 N 2.184112 1.351391 0.000000 9 N 7.971911 6.878508 6.033141 0.000000 10 N 15.536835 14.285831 13.528005 7.583875 0.000000 11 C 1.357427 1.316911 2.077378 7.941612 15.441643 12 C 1.316745 2.205242 1.344810 6.802092 14.340032 13 C 3.584634 2.423711 1.438459 4.693093 12.121884 14 C 4.256899 3.343746 2.455068 3.765452 11.340334 15 C 4.248768 3.177095 2.852591 4.620154 12.010677 16 C 4.125898 3.704887 3.434614 5.553279 12.861453 17 C 4.734469 4.266358 4.385314 6.594268 13.649250 18 C 5.438462 4.452860 4.868260 6.833541 13.621901 19 C 5.489449 3.987379 4.445068 6.121588 12.858766 20 C 4.917746 3.302748 3.456286 5.022417 12.071778 21 C 5.697001 4.538571 3.751310 2.372851 9.903987 22 C 6.707518 5.798054 4.855339 1.337534 8.877871 23 C 8.487321 7.959816 6.845559 2.299154 7.750715 24 C 8.864387 7.984171 7.019246 1.337936 6.840373 25 C 10.282827 9.281695 8.378377 2.432347 5.372533 26 C 11.299921 10.457707 9.470553 3.707685 4.818550 27 C 12.611886 11.670019 10.732532 4.845836 3.498981 28 C 12.994441 11.835249 11.021261 5.045667 2.586897 29 C 12.127139 10.815451 10.104214 4.203846 3.501968 30 C 10.759369 9.499864 8.756136 2.822586 4.820110 31 C 14.395895 13.181483 12.400900 6.441985 1.158837 32 H 2.145885 2.092636 3.115722 8.860390 16.313491 33 H 2.145348 3.227096 2.126999 6.630302 14.087165 34 H 3.973739 4.108354 3.581917 5.760311 13.091455 35 H 6.242777 5.345050 5.871936 7.749774 14.279528 36 H 6.176522 4.662848 4.143263 2.547923 9.699700 37 H 9.225887 8.868147 7.698455 3.331275 7.686685 38 H 11.165157 10.529790 9.450549 4.062815 5.616176 39 H 13.421980 12.580620 11.592796 5.805945 3.478749 40 H 12.606887 11.147381 10.546477 4.840090 3.483370 41 H 10.142606 8.740655 8.105177 2.458444 5.637096 42 H 4.201333 2.488395 2.045889 4.770918 11.964244 43 H 4.002428 3.235534 2.078261 4.651177 11.922887 11 12 13 14 15 11 C 0.000000 12 C 2.085372 0.000000 13 C 3.455581 2.514628 0.000000 14 C 4.242978 3.201158 1.544352 0.000000 15 C 3.966688 3.589699 2.541442 1.560580 0.000000 16 C 4.064488 3.705544 3.552943 2.559180 1.394263 17 C 4.459342 4.652112 4.681687 3.823936 2.389019 18 C 4.824323 5.419974 5.066113 4.350310 2.790078 19 C 4.698606 5.305131 4.397906 3.841010 2.409881 20 C 4.253479 4.452896 3.134447 2.574351 1.390423 21 C 5.585297 4.610312 2.506050 1.469754 2.417971 22 C 6.775974 5.524631 3.588274 2.558657 3.596298 23 C 8.813052 7.231725 5.651215 4.719020 5.815545 24 C 8.981319 7.639010 5.702315 4.777893 5.732306 25 C 10.334521 9.063626 7.020490 6.142931 7.002104 26 C 11.461013 10.047375 8.136068 7.274069 8.207329 27 C 12.716330 11.365946 9.369632 8.529811 9.398766 28 C 12.955073 11.788161 9.628095 8.811058 9.549168 29 C 11.975904 10.968624 8.711503 7.909240 8.541250 30 C 10.638061 9.598344 7.372886 6.539484 7.214873 31 C 14.323239 13.195131 10.999330 10.203653 10.900727 32 H 1.077152 3.124713 4.438682 5.190855 4.706637 33 H 3.141972 1.075988 2.843503 3.317115 3.999202 34 H 4.266329 3.489275 3.786274 2.786825 2.173311 35 H 5.591660 6.363367 6.136582 5.429980 3.869442 36 H 5.831442 5.200098 2.907458 2.184689 2.662626 37 H 9.656390 7.964315 6.560844 5.662726 6.774247 38 H 11.453033 9.893841 8.174738 7.318426 8.343847 39 H 13.594596 12.159108 10.247230 9.414889 10.327667 40 H 12.347357 11.495616 9.162490 8.401529 8.912061 41 H 9.913392 9.037549 6.737296 5.927979 6.480485 42 H 3.737474 3.331883 1.083379 2.173859 2.846949 43 H 4.121821 2.788823 1.088241 2.147980 3.470735 16 17 18 19 20 16 C 0.000000 17 C 1.383012 0.000000 18 C 2.427546 1.393796 0.000000 19 C 2.784705 2.381559 1.377438 0.000000 20 C 2.393445 2.722112 2.371439 1.362409 0.000000 21 C 3.540999 4.673049 4.970462 4.253600 2.981771 22 C 4.475806 5.647061 6.064337 5.460586 4.269892 23 C 6.406848 7.599193 8.194089 7.753855 6.631170 24 C 6.516915 7.602693 7.966633 7.359582 6.275692 25 C 7.817219 8.813786 9.057235 8.390406 7.384524 26 C 8.932712 9.965388 10.302436 9.705220 8.691465 27 C 10.153962 11.123685 11.369614 10.729242 9.772061 28 C 10.391260 11.259894 11.335240 10.602073 9.725881 29 C 9.455959 10.260596 10.221409 9.417246 8.582322 30 C 8.134883 8.996943 9.026085 8.239368 7.335645 31 C 11.748615 12.569150 12.583059 11.830982 11.007401 32 H 4.706586 4.813956 5.007577 4.962050 4.780761 33 H 4.037922 5.137420 6.063636 6.005103 5.065733 34 H 1.079161 2.124420 3.390738 3.862244 3.389821 35 H 3.387269 2.134572 1.085078 2.169218 3.372228 36 H 3.943731 4.857254 4.845101 3.892729 2.680188 37 H 7.259890 8.457439 9.130790 8.761775 7.655409 38 H 8.973315 10.074184 10.549315 10.039948 8.983905 39 H 11.031522 12.025157 12.331347 11.733413 10.765509 40 H 9.872109 10.579228 10.400003 9.532488 8.788216 41 H 7.472577 8.266673 8.182634 7.322625 6.456920 42 H 4.063674 5.011971 5.100988 4.183349 2.937903 43 H 4.395562 5.620625 6.103727 5.458298 4.164024 21 22 23 24 25 21 C 0.000000 22 C 1.380771 0.000000 23 C 3.786459 2.420623 0.000000 24 C 3.523101 2.220529 1.396878 0.000000 25 C 4.796593 3.598150 2.546882 1.468079 0.000000 26 C 6.011420 4.719853 3.011789 2.500894 1.397179 27 C 7.205676 5.973459 4.392851 3.766673 2.414091 28 C 7.397390 6.315799 5.202872 4.253504 2.785638 29 C 6.454681 5.534321 4.955939 3.747020 2.414341 30 C 5.092267 4.153496 3.783457 2.471842 1.397878 31 C 8.775260 7.728055 6.605689 5.681544 4.213697 32 H 6.491734 7.731870 9.827918 9.944968 11.274163 33 H 4.645818 5.318976 6.721162 7.304463 8.753910 34 H 3.869481 4.581433 6.217331 6.556872 7.921773 35 H 5.999265 7.050614 9.126392 8.866308 9.894561 36 H 1.080595 2.085195 4.450159 3.861644 4.914806 37 H 4.829345 3.479498 1.077151 2.227077 2.930855 38 H 6.192255 4.832328 2.704946 2.735580 2.158526 39 H 8.138349 6.859899 5.045627 4.640089 3.394281 40 H 6.933615 6.173879 5.897976 4.612335 3.394990 41 H 4.460951 3.762802 4.053946 2.659024 2.141220 42 H 2.691061 3.886536 6.089338 5.901584 7.094217 43 H 2.826470 3.561670 5.291400 5.482101 6.803152 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403651 1.397482 0.000000 29 C 2.784412 2.422657 1.397912 0.000000 30 C 2.411603 2.784072 2.403352 1.381548 0.000000 31 C 3.708317 2.445290 1.428060 2.447361 3.709088 32 H 12.434513 13.670172 13.855043 12.829475 11.508879 33 H 9.625293 10.974614 11.514384 10.803992 9.431814 34 H 8.922462 10.199184 10.576866 9.754751 8.413759 35 H 11.135253 12.155897 12.068185 10.938255 9.798441 36 H 6.238337 7.306463 7.293378 6.203430 4.908008 37 H 2.876393 4.206576 5.251157 5.289079 4.302200 38 H 1.080424 2.124616 3.376456 3.864748 3.397437 39 H 2.141481 1.079941 2.150591 3.400096 3.863994 40 H 3.864480 3.399976 2.150801 1.080089 2.141482 41 H 3.385812 3.863720 3.386535 2.140716 1.079733 42 H 8.292333 9.440376 9.551332 8.536438 7.252305 43 H 7.806062 9.058893 9.422037 8.615416 7.289831 31 32 33 34 35 31 C 0.000000 32 H 15.206796 0.000000 33 H 12.933919 4.153350 0.000000 34 H 11.961162 4.989872 3.570756 0.000000 35 H 13.272013 5.609226 7.027078 4.251747 0.000000 36 H 8.608665 6.637630 5.409981 4.506841 5.821199 37 H 6.581523 10.688730 7.349166 6.961857 10.046973 38 H 4.567914 12.460976 9.366664 8.833832 11.410982 39 H 2.664443 14.569370 11.702365 11.008847 13.118559 40 H 2.667203 13.146706 11.418613 10.271016 11.058707 41 H 4.585073 10.736578 8.980921 7.865126 8.942250 42 H 10.873309 4.576676 3.828187 4.524022 6.135204 43 H 10.797494 5.146764 2.781366 4.432900 7.180834 36 37 38 39 40 36 H 0.000000 37 H 5.524453 0.000000 38 H 6.590599 2.205550 0.000000 39 H 8.304439 4.648918 2.447804 0.000000 40 H 6.525621 6.310326 4.944784 4.290253 0.000000 41 H 4.099294 4.782057 4.286275 4.943657 2.474105 42 H 2.673936 7.060774 8.459151 10.369311 8.874999 43 H 3.380102 6.114554 7.755288 9.875810 9.147270 41 42 43 41 H 0.000000 42 H 6.515720 0.000000 43 H 6.775940 1.779834 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): 0.3357476 0.0584788 0.0557238 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 2822.9034864341 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 = 2822.8682687577 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000021 -0.000013 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1876 747. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3047 2903. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 6 cycles NFock= 6 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 0.000002228 0.000002827 0.000002432 2 9 -0.000002335 0.000000239 -0.000001062 3 9 -0.000001249 -0.000002720 -0.000001782 4 8 0.000000767 0.000001788 -0.000000520 5 1 -0.000002787 0.000000366 -0.000000984 6 7 0.000001449 0.000001253 -0.000003047 7 7 0.000003319 -0.000000857 -0.000000373 8 7 -0.000001927 -0.000000685 -0.000003000 9 7 0.000001719 0.000001160 0.000001036 10 7 0.000003900 -0.000000633 0.000000270 11 6 -0.000007019 -0.000000006 -0.000001969 12 6 -0.000002455 0.000000101 0.000003770 13 6 -0.000001896 -0.000000465 0.000000790 14 6 -0.000003943 -0.000002064 0.000001196 15 6 0.000000656 0.000000149 0.000000588 16 6 -0.000000916 0.000000761 -0.000000297 17 6 -0.000000143 0.000003927 0.000003038 18 6 -0.000000811 -0.000000488 0.000000163 19 6 -0.000002061 0.000000698 -0.000000847 20 6 0.000003760 0.000001334 0.000003841 21 6 0.000001352 0.000000055 -0.000003616 22 6 -0.000001939 -0.000003956 -0.000000825 23 6 -0.000002703 -0.000001536 -0.000002479 24 6 0.000001428 0.000000490 0.000002476 25 6 0.000001462 0.000000999 -0.000000594 26 6 0.000001088 -0.000000226 -0.000000038 27 6 0.000001618 0.000000858 0.000000498 28 6 0.000003213 -0.000001550 -0.000001038 29 6 0.000001821 -0.000000215 0.000001838 30 6 0.000001877 -0.000001743 -0.000000582 31 6 0.000000923 0.000000724 0.000002329 32 1 -0.000001375 -0.000000197 -0.000001277 33 1 -0.000001760 -0.000000813 -0.000001029 34 1 -0.000002202 0.000000532 -0.000000552 35 1 -0.000000989 0.000001798 0.000001059 36 1 0.000000418 0.000000720 0.000000620 37 1 -0.000000287 -0.000000546 -0.000000082 38 1 0.000000779 -0.000000696 -0.000000228 39 1 0.000001627 -0.000000562 0.000000585 40 1 0.000002503 0.000000038 0.000000807 41 1 0.000001607 0.000000222 0.000000379 42 1 -0.000000310 0.000000284 -0.000000596 43 1 -0.000000408 -0.000001364 -0.000000901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007019 RMS 0.000001788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003353 RMS 0.000000905 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -3.55D-10 DEPred=-1.22D-09 R= 2.92D-01 Trust test= 2.92D-01 RLast= 4.25D-04 DXMaxT set to 1.56D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00536 0.00577 0.01016 0.01110 Eigenvalues --- 0.01271 0.01418 0.01557 0.01646 0.01839 Eigenvalues --- 0.01865 0.01920 0.02068 0.02102 0.02118 Eigenvalues --- 0.02123 0.02182 0.02187 0.02202 0.02223 Eigenvalues --- 0.02225 0.02240 0.02253 0.02258 0.02283 Eigenvalues --- 0.02298 0.02351 0.02426 0.02444 0.02527 Eigenvalues --- 0.02550 0.02607 0.03862 0.04475 0.05282 Eigenvalues --- 0.05590 0.06357 0.06650 0.06933 0.07636 Eigenvalues --- 0.08072 0.08208 0.09264 0.12263 0.12777 Eigenvalues --- 0.15523 0.15913 0.15919 0.15983 0.16001 Eigenvalues --- 0.16007 0.16012 0.16016 0.16077 0.16138 Eigenvalues --- 0.16215 0.17205 0.20811 0.21908 0.22045 Eigenvalues --- 0.22836 0.23022 0.23462 0.23651 0.23866 Eigenvalues --- 0.23963 0.24115 0.24878 0.24915 0.25024 Eigenvalues --- 0.25037 0.25362 0.25869 0.26135 0.26506 Eigenvalues --- 0.28004 0.28893 0.33124 0.33796 0.34873 Eigenvalues --- 0.34933 0.35459 0.35516 0.35800 0.35868 Eigenvalues --- 0.35876 0.35907 0.35955 0.36077 0.36156 Eigenvalues --- 0.36336 0.36451 0.36922 0.39233 0.40549 Eigenvalues --- 0.41106 0.41552 0.42063 0.42245 0.42961 Eigenvalues --- 0.44110 0.45124 0.45440 0.46150 0.46642 Eigenvalues --- 0.47171 0.47284 0.47291 0.48107 0.49353 Eigenvalues --- 0.50311 0.51681 0.52312 0.52549 0.54112 Eigenvalues --- 0.54476 0.55189 0.55640 0.56422 0.57210 Eigenvalues --- 0.60714 0.67326 1.28913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-6.91555898D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23392 0.76608 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34102 -0.00000 -0.00001 -0.00000 -0.00001 3.34100 R2 3.18442 -0.00000 0.00001 -0.00001 -0.00000 3.18442 R3 2.54228 0.00000 0.00000 0.00000 0.00001 2.54228 R4 2.58818 -0.00000 -0.00001 -0.00000 -0.00001 2.58817 R5 1.82314 0.00000 0.00000 -0.00000 0.00000 1.82315 R6 2.66226 -0.00000 -0.00002 0.00001 -0.00001 2.66225 R7 2.56517 -0.00000 -0.00000 0.00000 -0.00000 2.56517 R8 2.48829 0.00000 -0.00000 0.00001 0.00000 2.48829 R9 2.55376 0.00000 -0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 0.00000 2.48860 R11 2.54132 -0.00000 0.00000 -0.00001 -0.00000 2.54132 R12 2.71829 0.00000 -0.00000 0.00001 0.00000 2.71829 R13 2.52757 0.00000 0.00001 -0.00000 0.00001 2.52758 R14 2.52833 0.00000 -0.00000 0.00000 -0.00000 2.52833 R15 2.18989 -0.00000 -0.00000 0.00000 -0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00001 -0.00001 0.00001 2.91841 R19 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 0.00000 0.00000 -0.00000 0.00000 2.05648 R21 2.94907 -0.00000 0.00001 -0.00001 -0.00000 2.94907 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 -0.00000 -0.00001 0.00001 -0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 0.00000 2.61351 R26 2.03932 0.00000 -0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 -0.00000 0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 -0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 -0.00000 0.00000 0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 0.00000 -0.00000 0.00000 0.00000 2.63972 R34 2.03552 0.00000 -0.00000 0.00000 0.00000 2.03552 R35 2.77427 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 0.00000 2.64029 R37 2.64161 -0.00000 -0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 0.00000 -0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 0.00000 0.00000 -0.00000 0.00000 2.04079 R42 2.64167 -0.00000 -0.00000 -0.00000 -0.00000 2.64167 R43 2.69864 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 -0.00000 0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55300 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 -0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 -0.00000 0.00000 0.00000 1.78454 A5 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A6 2.10483 0.00000 0.00000 0.00000 0.00001 2.10484 A7 2.25510 -0.00000 -0.00001 -0.00000 -0.00001 2.25509 A8 1.95807 0.00000 -0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00001 -0.00000 2.01111 A10 2.15054 0.00000 -0.00000 -0.00000 -0.00000 2.15054 A11 2.12151 0.00000 -0.00000 0.00001 0.00000 2.12152 A12 1.92489 -0.00000 -0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 0.00000 -0.00001 0.00000 -0.00000 2.21906 A14 2.13922 0.00000 0.00001 -0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00001 -0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00001 -0.00000 0.00000 1.87810 A17 1.91814 -0.00000 -0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 -0.00001 0.00001 -0.00000 1.92701 A19 1.88678 -0.00000 -0.00001 0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00001 -0.00000 0.00000 1.92138 A21 1.83239 0.00000 0.00001 -0.00001 0.00001 1.83240 A22 1.94697 -0.00000 -0.00000 0.00000 0.00000 1.94697 A23 1.95891 0.00000 0.00002 -0.00001 0.00001 1.95892 A24 1.91763 -0.00000 -0.00002 0.00001 -0.00001 1.91763 A25 1.96298 -0.00000 -0.00002 -0.00000 -0.00002 1.96296 A26 1.84700 0.00000 0.00001 0.00000 0.00001 1.84701 A27 2.09285 0.00000 -0.00001 0.00001 0.00000 2.09285 A28 2.11817 -0.00000 -0.00000 0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00001 -0.00001 -0.00000 2.06859 A30 2.07132 -0.00000 -0.00001 0.00001 -0.00000 2.07132 A31 2.13718 0.00000 0.00001 -0.00000 0.00001 2.13719 A32 2.07262 -0.00000 -0.00001 -0.00000 -0.00001 2.07261 A33 2.06459 -0.00000 -0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 -0.00000 0.00000 0.00000 2.08940 A35 2.12765 0.00000 0.00001 -0.00000 0.00000 2.12766 A36 2.06811 -0.00000 -0.00000 0.00000 -0.00000 2.06811 A37 2.06560 0.00000 0.00001 -0.00000 0.00000 2.06561 A38 2.14784 -0.00000 -0.00000 0.00000 -0.00000 2.14784 A39 2.09243 0.00000 0.00001 -0.00000 0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 -0.00000 0.00000 2.10108 A42 2.13255 -0.00000 -0.00001 0.00001 -0.00000 2.13254 A43 2.22815 0.00000 0.00000 0.00000 0.00001 2.22816 A44 2.04307 -0.00000 -0.00000 0.00000 0.00000 2.04307 A45 2.01182 -0.00000 -0.00000 -0.00001 -0.00001 2.01182 A46 1.96723 -0.00000 -0.00000 0.00000 0.00000 1.96723 A47 2.19255 0.00000 0.00001 -0.00000 0.00001 2.19256 A48 2.12215 -0.00000 -0.00001 -0.00000 -0.00001 2.12215 A49 1.94960 -0.00000 -0.00001 0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00001 -0.00000 0.00000 2.10137 A51 2.23218 0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 -0.00000 0.00001 -0.00001 -0.00000 1.99684 A53 2.09639 -0.00000 -0.00000 0.00000 0.00000 2.09639 A54 2.18990 0.00000 -0.00000 0.00000 -0.00000 2.18990 A55 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07996 0.00000 -0.00000 0.00000 0.00000 2.07997 A57 2.08160 0.00000 -0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 -0.00000 0.00000 -0.00000 2.10601 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 -0.00000 0.00000 2.10085 A63 2.09310 0.00000 -0.00000 0.00000 0.00000 2.09310 A64 2.09694 0.00000 -0.00000 0.00000 0.00000 2.09694 A65 2.09192 0.00000 0.00000 -0.00000 0.00000 2.09192 A66 2.09433 -0.00000 -0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 -0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 0.00000 -0.00000 0.00000 0.00000 2.09261 A69 2.10156 0.00000 -0.00000 0.00000 -0.00000 2.10156 A70 2.10491 -0.00000 -0.00000 -0.00000 -0.00000 2.10491 A71 2.07749 0.00000 -0.00000 0.00000 0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 -0.00001 0.00001 0.00000 3.14096 A74 3.14130 0.00000 -0.00001 0.00002 0.00001 3.14132 D1 -0.00435 0.00000 0.00007 -0.00003 0.00004 -0.00432 D2 3.08380 0.00000 0.00004 -0.00001 0.00004 3.08383 D3 -0.00033 -0.00000 -0.00007 0.00003 -0.00004 -0.00037 D4 3.13366 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-0.00006 0.00002 -0.00004 -2.45077 D23 -1.24484 -0.00000 0.00000 -0.00001 -0.00000 -1.24484 D24 2.93077 -0.00000 0.00001 -0.00001 -0.00000 2.93077 D25 0.83857 -0.00000 -0.00000 -0.00000 -0.00000 0.83856 D26 0.00801 -0.00000 -0.00005 0.00002 -0.00003 0.00798 D27 -3.08259 -0.00000 -0.00003 0.00000 -0.00003 -3.08262 D28 -0.00842 -0.00000 -0.00001 0.00000 -0.00001 -0.00843 D29 -3.13966 0.00000 0.00002 -0.00001 0.00001 -3.13965 D30 1.21193 -0.00000 0.00001 0.00001 0.00002 1.21195 D31 -0.88380 -0.00000 0.00001 0.00000 0.00002 -0.88379 D32 -2.93631 0.00000 0.00003 -0.00000 0.00002 -2.93629 D33 -2.99298 -0.00000 0.00001 0.00001 0.00002 -2.99295 D34 1.19448 -0.00000 0.00002 0.00000 0.00002 1.19450 D35 -0.85803 0.00000 0.00003 -0.00001 0.00002 -0.85800 D36 -0.89026 -0.00000 0.00001 0.00001 0.00002 -0.89023 D37 -2.98599 -0.00000 0.00002 0.00000 0.00002 -2.98597 D38 1.24469 0.00000 0.00003 -0.00000 0.00003 1.24472 D39 -0.06821 0.00000 -0.00000 0.00001 0.00001 -0.06821 D40 -3.11766 0.00000 0.00001 -0.00001 -0.00000 -3.11766 D41 1.95644 0.00000 0.00000 0.00001 0.00001 1.95645 D42 -1.09300 0.00000 0.00001 -0.00001 0.00000 -1.09300 D43 -2.20338 -0.00000 -0.00003 0.00001 -0.00001 -2.20340 D44 1.03036 -0.00000 -0.00002 -0.00000 -0.00002 1.03034 D45 0.09165 0.00000 -0.00001 -0.00001 -0.00002 0.09163 D46 -3.03112 0.00000 -0.00001 -0.00002 -0.00003 -3.03114 D47 -1.97010 -0.00000 -0.00003 0.00000 -0.00002 -1.97012 D48 1.19032 -0.00000 -0.00002 -0.00000 -0.00003 1.19029 D49 2.21917 0.00000 0.00000 -0.00001 -0.00001 2.21916 D50 -0.90359 0.00000 0.00000 -0.00002 -0.00001 -0.90361 D51 -3.08132 -0.00000 0.00001 -0.00003 -0.00002 -3.08134 D52 -0.00961 -0.00000 -0.00001 -0.00000 -0.00001 -0.00962 D53 -0.02928 -0.00000 0.00000 -0.00001 -0.00001 -0.02929 D54 3.04243 -0.00000 -0.00002 0.00001 -0.00001 3.04243 D55 0.04914 0.00000 -0.00001 0.00004 0.00003 0.04917 D56 3.13710 0.00000 -0.00002 0.00004 0.00002 3.13712 D57 -3.00155 0.00000 -0.00000 0.00002 0.00002 -3.00153 D58 0.08641 0.00000 -0.00001 0.00002 0.00002 0.08643 D59 3.13806 -0.00000 0.00000 -0.00001 -0.00001 3.13805 D60 -0.06330 0.00000 0.00001 -0.00001 0.00000 -0.06330 D61 0.06372 -0.00000 0.00002 -0.00004 -0.00001 0.06371 D62 -3.13764 -0.00000 0.00003 -0.00003 -0.00000 -3.13764 D63 -3.10151 0.00000 -0.00001 0.00002 0.00001 -3.10150 D64 0.09955 0.00000 -0.00002 0.00003 0.00001 0.09957 D65 0.10068 0.00000 -0.00002 0.00002 0.00000 0.10069 D66 -2.98144 0.00000 -0.00002 0.00003 0.00000 -2.98143 D67 -0.04362 -0.00000 0.00001 -0.00000 0.00000 -0.04361 D68 3.03552 -0.00000 0.00002 -0.00001 0.00001 3.03553 D69 3.03708 -0.00000 -0.00000 -0.00001 -0.00001 3.03707 D70 -0.04929 -0.00000 0.00000 -0.00002 -0.00001 -0.04931 D71 0.09279 0.00000 0.00003 -0.00004 -0.00002 0.09277 D72 -3.10668 -0.00000 0.00000 -0.00002 -0.00002 -3.10670 D73 -3.06734 0.00000 0.00003 -0.00004 -0.00001 -3.06736 D74 0.01637 -0.00000 0.00000 -0.00001 -0.00001 0.01636 D75 0.00503 0.00000 0.00006 -0.00002 0.00003 0.00507 D76 3.13563 0.00000 0.00003 -0.00002 0.00002 3.13564 D77 -3.12825 0.00000 0.00001 0.00001 0.00002 -3.12823 D78 0.00234 -0.00000 -0.00001 0.00001 0.00000 0.00235 D79 -3.07515 -0.00000 0.00008 0.00007 0.00016 -3.07499 D80 0.06699 -0.00000 0.00008 0.00007 0.00015 0.06714 D81 0.07802 0.00000 0.00011 0.00007 0.00018 0.07819 D82 -3.06303 0.00000 0.00011 0.00006 0.00017 -3.06285 D83 -3.13840 0.00000 0.00000 -0.00000 0.00000 -3.13840 D84 0.00894 0.00000 0.00001 0.00000 0.00001 0.00895 D85 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 -0.00000 0.00001 0.00001 0.00002 -3.13319 D87 3.13862 -0.00000 -0.00000 0.00000 -0.00000 3.13862 D88 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 D89 -0.00244 -0.00000 -0.00000 -0.00000 -0.00000 -0.00244 D90 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13503 0.00000 -0.00001 -0.00001 -0.00001 3.13501 D94 -0.00474 0.00000 -0.00001 -0.00000 -0.00001 -0.00475 D95 -0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D96 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D97 3.13875 -0.00000 -0.00000 -0.00000 -0.00001 3.13874 D98 -0.00214 -0.00000 -0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 -0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 -0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000406 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-6.425637D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233446 5.334823 7.763213 2 9 0 -0.209810 7.357468 1.458766 3 9 0 3.035362 10.100030 4.839458 4 8 0 2.786642 5.893107 5.091422 5 1 0 1.841182 5.708187 5.039590 6 7 0 4.846960 6.242467 1.499983 7 7 0 4.806153 8.242534 2.548207 8 7 0 4.711663 7.233151 3.441782 9 7 0 1.918359 7.707941 8.768195 10 7 0 -0.159732 9.190502 15.909536 11 6 0 4.889035 7.595843 1.404014 12 6 0 4.725101 6.052906 2.797305 13 6 0 4.466969 7.506993 4.832573 14 6 0 2.978467 7.285988 5.179776 15 6 0 2.077005 8.054442 4.163777 16 6 0 1.283508 7.344940 3.263255 17 6 0 0.549934 8.050032 2.326538 18 6 0 0.525106 9.443471 2.307233 19 6 0 1.348651 10.127450 3.173999 20 6 0 2.124188 9.440063 4.058423 21 6 0 2.626785 7.812887 6.505999 22 6 0 2.252271 7.097370 7.625956 23 6 0 1.777268 5.495470 9.377441 24 6 0 1.657966 6.836586 9.749525 25 6 0 1.270651 7.320229 11.080437 26 6 0 1.068444 6.441361 12.147590 27 6 0 0.700368 6.918344 13.391520 28 6 0 0.530033 8.292012 13.583813 29 6 0 0.732224 9.179775 12.523082 30 6 0 1.099756 8.692664 11.283597 31 6 0 0.149399 8.788398 14.867589 32 1 0 4.989769 8.118129 0.467356 33 1 0 4.646941 5.111116 3.311769 34 1 0 1.269214 6.266416 3.229031 35 1 0 -0.182841 9.937142 1.649591 36 1 0 2.643771 8.886348 6.628806 37 1 0 1.608223 4.622609 9.985546 38 1 0 1.201838 5.377085 12.017819 39 1 0 0.545806 6.235925 14.214130 40 1 0 0.599832 10.240717 12.676278 41 1 0 1.257983 9.368498 10.456532 42 1 0 4.749526 8.536204 5.018579 43 1 0 5.061585 6.838380 5.451973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057382 0.000000 3 F 5.647885 5.429720 0.000000 4 O 2.784991 4.931457 4.221794 0.000000 5 H 2.776940 4.443984 4.555699 0.964767 0.000000 6 N 6.847067 5.178401 5.414311 4.155164 4.674288 7 N 6.501530 5.208656 3.440322 4.008264 4.628278 8 N 5.331039 5.307419 3.603120 2.867531 3.621901 9 N 2.596335 7.621003 4.733367 4.191205 4.231722 10 N 9.325027 14.566649 11.557789 11.686981 11.588179 11 C 7.252846 5.104707 4.637815 4.573439 5.105885 12 C 5.602164 5.277017 4.837852 3.007679 3.669286 13 C 4.277336 5.768638 2.961989 2.344170 3.189564 14 C 3.322085 4.900625 2.835116 1.408802 1.950006 15 C 4.514060 3.610039 2.357843 2.456721 2.515466 16 C 5.019221 2.342292 3.625455 2.776585 2.478977 17 C 6.305871 1.345319 4.085904 4.159299 3.809489 18 C 7.040392 2.368840 3.625551 5.046913 4.811462 19 C 6.694253 3.611595 2.370549 4.865593 4.822126 20 C 5.530859 4.067304 1.369602 3.753243 3.869067 21 C 2.806440 5.807602 2.859251 2.390008 2.682777 22 C 1.767983 6.645579 4.170584 2.856513 2.964475 23 C 1.685121 8.373824 6.586202 4.421189 4.343534 24 C 2.555758 8.514493 6.054423 4.884873 4.846684 25 C 3.984066 9.734974 7.056297 6.340600 6.278218 26 C 4.669519 10.803894 8.406153 7.283014 7.187373 27 C 6.044476 11.975469 9.418762 8.619471 8.515907 28 C 6.747293 12.183493 9.274123 9.108663 9.022140 29 C 6.300291 11.252880 8.073994 8.381670 8.323723 30 C 4.995343 10.001251 6.874167 7.001867 6.960204 31 C 8.169613 13.489741 10.517251 10.531439 10.437403 32 H 8.280921 5.347627 5.182945 5.584486 6.052003 33 H 5.068566 5.662839 5.460795 2.690611 3.348753 34 H 4.728258 2.551812 4.517670 2.431141 1.979114 35 H 8.024722 2.586863 4.534161 6.084262 5.785570 36 H 3.750810 6.099977 2.197301 3.368005 3.642865 37 H 2.415971 9.137323 7.649908 5.191848 5.069047 38 H 4.378090 10.835510 8.786176 7.124105 7.015275 39 H 6.728628 12.826852 10.440962 9.400143 9.280555 40 H 7.132649 11.610392 8.207761 9.011875 8.966815 41 H 4.947325 9.335869 5.936812 6.572637 6.563632 42 H 4.910450 6.217451 2.327228 3.293051 4.056672 43 H 3.949796 6.633458 3.888330 2.489761 3.437789 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351392 0.000000 9 N 7.971902 6.878474 6.033130 0.000000 10 N 15.536829 14.285789 13.527993 7.583877 0.000000 11 C 1.357427 1.316912 2.077379 7.941577 15.441604 12 C 1.316748 2.205242 1.344808 6.802094 14.340039 13 C 3.584630 2.423715 1.438459 4.693071 12.121867 14 C 4.256885 3.343736 2.455073 3.765452 11.340336 15 C 4.248728 3.177057 2.852580 4.620163 12.010682 16 C 4.125865 3.704861 3.434620 5.553303 12.861472 17 C 4.734439 4.266332 4.385322 6.594282 13.649253 18 C 5.438428 4.452828 4.868262 6.833539 13.621880 19 C 5.489407 3.987335 4.445056 6.121571 12.858732 20 C 4.917695 3.302691 3.456261 5.022406 12.071762 21 C 5.696980 4.538541 3.751298 2.372850 9.903989 22 C 6.707519 5.798038 4.855343 1.337537 8.877874 23 C 8.487364 7.959833 6.845601 2.299155 7.750710 24 C 8.864400 7.984156 7.019256 1.337935 6.840371 25 C 10.282833 9.281669 8.378377 2.432346 5.372533 26 C 11.299923 10.457669 9.470537 3.707679 4.818551 27 C 12.611886 11.669978 10.732515 4.845832 3.498982 28 C 12.994439 11.835213 11.021253 5.045668 2.586899 29 C 12.127140 10.815426 10.104221 4.203853 3.501967 30 C 10.759372 9.499844 8.756147 2.822594 4.820110 31 C 14.395892 13.181445 12.400891 6.441988 1.158837 32 H 2.145885 2.092638 3.115724 8.860347 16.313438 33 H 2.145350 3.227097 2.126999 6.630328 14.087201 34 H 3.973719 4.108345 3.581939 5.760358 13.091500 35 H 6.242748 5.345023 5.871940 7.749768 14.279497 36 H 6.176485 4.662798 4.143231 2.547911 9.699695 37 H 9.225949 8.868181 7.698514 3.331276 7.686674 38 H 11.165154 10.529741 9.450517 4.062801 5.616180 39 H 13.421978 12.580573 11.592770 5.805940 3.478751 40 H 12.606889 11.147362 10.546493 4.840100 3.483367 41 H 10.142612 8.740647 8.105204 2.458460 5.637096 42 H 4.201338 2.488410 2.045891 4.770865 11.964191 43 H 4.002424 3.235546 2.078259 4.651165 11.922887 11 12 13 14 15 11 C 0.000000 12 C 2.085375 0.000000 13 C 3.455583 2.514621 0.000000 14 C 4.242954 3.201155 1.544355 0.000000 15 C 3.966625 3.589680 2.541439 1.560579 0.000000 16 C 4.064425 3.705540 3.552949 2.559182 1.394263 17 C 4.459275 4.652112 4.681694 3.823937 2.389019 18 C 4.824252 5.419968 5.066120 4.350311 2.790080 19 C 4.698531 5.305113 4.397905 3.841008 2.409881 20 C 4.253401 4.452865 3.134436 2.574347 1.390422 21 C 5.585260 4.610301 2.506033 1.469752 2.417977 22 C 6.775955 5.524642 3.588268 2.558659 3.596302 23 C 8.813069 7.231780 5.651242 4.719028 5.815537 24 C 8.981304 7.639034 5.702312 4.777896 5.732307 25 C 10.334497 9.063643 7.020480 6.142932 7.002105 26 C 11.460984 10.047381 8.136031 7.274064 8.207344 27 C 12.716298 11.365951 9.369597 8.529809 9.398781 28 C 12.955040 11.788170 9.628080 8.811059 9.549170 29 C 11.975875 10.968642 8.711512 7.909246 8.541240 30 C 10.638036 9.598365 7.372899 6.539490 7.214858 31 C 14.323204 13.195140 10.999316 10.203655 10.900731 32 H 1.077153 3.124717 4.438686 5.190828 4.706568 33 H 3.141975 1.075988 2.843495 3.317126 3.999207 34 H 4.266282 3.489287 3.786293 2.786840 2.173318 35 H 5.591593 6.363366 6.136590 5.429980 3.869444 36 H 5.831386 5.200071 2.907426 2.184688 2.662642 37 H 9.656425 7.964389 6.560887 5.662737 6.774233 38 H 11.452998 9.893837 8.174678 7.318413 8.343869 39 H 13.594561 12.159108 10.247183 9.414884 10.327690 40 H 12.347329 11.495639 9.162515 8.401539 8.912043 41 H 9.913371 9.037578 6.737336 5.927990 6.480456 42 H 3.737489 3.331880 1.083380 2.173862 2.846954 43 H 4.121832 2.788809 1.088242 2.147982 3.470731 16 17 18 19 20 16 C 0.000000 17 C 1.383012 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381555 1.377438 0.000000 20 C 2.393444 2.722111 2.371443 1.362411 0.000000 21 C 3.541011 4.673055 4.970462 4.253593 2.981767 22 C 4.475819 5.647065 6.064330 5.460571 4.269884 23 C 6.406841 7.599168 8.194050 7.753815 6.631147 24 C 6.516927 7.602691 7.966613 7.359552 6.275675 25 C 7.817232 8.813784 9.057213 8.390372 7.384504 26 C 8.932755 9.965426 10.302451 9.705210 8.691457 27 C 10.154004 11.123721 11.369625 10.729230 9.772053 28 C 10.391275 11.259893 11.335217 10.602038 9.725863 29 C 9.455947 10.260558 10.221350 9.417187 8.582293 30 C 8.134864 8.996898 9.026020 8.239305 7.335612 31 C 11.748631 12.569151 12.583036 11.830947 11.007384 32 H 4.706511 4.813869 5.007484 4.961958 4.780673 33 H 4.037946 5.137448 6.063655 6.005107 5.065724 34 H 1.079162 2.124415 3.390735 3.862243 3.389824 35 H 3.387270 2.134573 1.085078 2.169217 3.372231 36 H 3.943754 4.857272 4.845113 3.892733 2.680193 37 H 7.259871 8.457399 9.130736 8.761726 7.655382 38 H 8.973379 10.074252 10.549357 10.039955 8.983903 39 H 11.031582 12.025217 12.331382 11.733415 10.765509 40 H 9.872078 10.579163 10.399917 9.532411 8.788181 41 H 7.472528 8.266589 8.182530 7.322535 6.456874 42 H 4.063687 5.011987 5.101005 4.183359 2.937901 43 H 4.395562 5.620627 6.103731 5.458300 4.164018 21 22 23 24 25 21 C 0.000000 22 C 1.380772 0.000000 23 C 3.786460 2.420622 0.000000 24 C 3.523100 2.220530 1.396880 0.000000 25 C 4.796593 3.598150 2.546881 1.468077 0.000000 26 C 6.011410 4.719848 3.011788 2.500890 1.397179 27 C 7.205670 5.973456 4.392848 3.766670 2.414091 28 C 7.397391 6.315801 5.202866 4.253500 2.785636 29 C 6.454690 5.534329 4.955934 3.747019 2.414340 30 C 5.092275 4.153504 3.783452 2.471842 1.397876 31 C 8.775263 7.728059 6.605684 5.681542 4.213697 32 H 6.491693 7.731843 9.827925 9.944945 11.274129 33 H 4.645827 5.319009 6.721244 7.304514 8.753955 34 H 3.869508 4.581467 6.217349 6.556910 7.921812 35 H 5.999263 7.050604 9.126343 8.866281 9.894531 36 H 1.080596 2.085191 4.450154 3.861634 4.914795 37 H 4.829347 3.479498 1.077151 2.227078 2.930852 38 H 6.192235 4.832314 2.704946 2.735573 2.158525 39 H 8.138340 6.859895 5.045626 4.640086 3.394282 40 H 6.933631 6.173891 5.897970 4.612335 3.394989 41 H 4.460970 3.762817 4.053942 2.659027 2.141221 42 H 2.691028 3.886508 6.089340 5.901550 7.094173 43 H 2.826462 3.561674 5.291450 5.482114 6.803159 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784412 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403352 1.381549 0.000000 31 C 3.708318 2.445291 1.428062 2.447361 3.709089 32 H 12.434476 13.670130 13.854997 12.829431 11.508839 33 H 9.625327 10.974648 11.514423 10.804040 9.431864 34 H 8.922534 10.199254 10.576906 9.754763 8.413764 35 H 11.135267 12.155908 12.068152 10.938178 9.798360 36 H 6.238316 7.306445 7.293370 6.203434 4.908011 37 H 2.876396 4.206573 5.251146 5.289066 4.302189 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864481 3.399976 2.150801 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292257 9.440301 9.551282 8.536420 7.252293 43 H 7.806028 9.058863 9.422040 8.615456 7.289876 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933958 4.153353 0.000000 34 H 11.961204 4.989811 3.570799 0.000000 35 H 13.271980 5.609134 7.027102 4.251743 0.000000 36 H 8.608660 6.637571 5.409973 4.506875 5.821211 37 H 6.581512 10.688754 7.349269 6.961863 10.046906 38 H 4.567918 12.460937 9.366685 8.833927 11.411031 39 H 2.664445 14.569328 11.702393 11.008936 13.118597 40 H 2.667201 13.146661 11.418665 10.271008 11.058596 41 H 4.585073 10.736540 8.980979 7.865101 8.942122 42 H 10.873259 4.576695 3.828179 4.524046 6.135222 43 H 10.797498 5.146778 2.781339 4.432911 7.180839 36 37 38 39 40 36 H 0.000000 37 H 5.524449 0.000000 38 H 6.590566 2.205565 0.000000 39 H 8.304417 4.648918 2.447808 0.000000 40 H 6.525635 6.310311 4.944784 4.290253 0.000000 41 H 4.099312 4.782046 4.286275 4.943659 2.474106 42 H 2.673880 7.060792 8.459048 10.369220 8.875003 43 H 3.380079 6.114625 7.755215 9.875759 9.147333 41 42 43 41 H 0.000000 42 H 6.515744 0.000000 43 H 6.776024 1.779837 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): 0.3357492 0.0584788 0.0557239 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 2822.9054029743 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 = 2822.8701852354 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000104 0.000049 -0.000021 Rot= 1.000000 -0.000001 0.000000 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3188. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1676 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3188. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3282 1771. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 6 cycles NFock= 6 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 -0.000000299 0.000000448 -0.000000236 2 9 -0.000001744 0.000001253 0.000000302 3 9 -0.000000368 -0.000000805 -0.000000396 4 8 -0.000000741 0.000000131 -0.000000583 5 1 -0.000001679 0.000000219 -0.000000048 6 7 -0.000002150 -0.000000009 -0.000001900 7 7 -0.000000408 -0.000000211 -0.000000136 8 7 -0.000002168 -0.000000487 -0.000001950 9 7 0.000000610 0.000000254 -0.000000200 10 7 0.000003218 -0.000000461 0.000000681 11 6 -0.000001785 -0.000000823 -0.000000498 12 6 -0.000000723 0.000000145 0.000000260 13 6 -0.000000759 -0.000000450 0.000000037 14 6 -0.000000490 -0.000000005 -0.000000496 15 6 -0.000000444 -0.000000494 0.000000817 16 6 -0.000001350 0.000000953 0.000000019 17 6 -0.000000649 0.000001372 0.000001120 18 6 -0.000000618 0.000001198 0.000000703 19 6 -0.000000717 0.000000310 0.000000191 20 6 0.000000882 0.000001369 0.000000878 21 6 -0.000000011 0.000000139 -0.000001108 22 6 -0.000000258 -0.000000903 0.000000655 23 6 -0.000000087 -0.000000290 -0.000000497 24 6 0.000000492 -0.000000323 0.000000628 25 6 0.000001224 0.000000138 -0.000000130 26 6 0.000001053 -0.000000239 0.000000196 27 6 0.000001625 -0.000000041 0.000000285 28 6 0.000002315 -0.000000607 0.000000185 29 6 0.000002060 -0.000000265 0.000000901 30 6 0.000001729 -0.000000486 0.000000257 31 6 0.000002418 0.000000098 0.000001144 32 1 -0.000001686 -0.000000207 -0.000000835 33 1 -0.000001999 -0.000000497 -0.000001110 34 1 -0.000001641 0.000000661 -0.000000050 35 1 -0.000000867 0.000001497 0.000001072 36 1 0.000000364 0.000000132 0.000000154 37 1 -0.000000096 -0.000000289 -0.000000176 38 1 0.000000718 -0.000000417 -0.000000066 39 1 0.000001631 -0.000000410 0.000000362 40 1 0.000002529 -0.000000107 0.000000782 41 1 0.000001616 -0.000000050 0.000000450 42 1 -0.000000151 -0.000000525 -0.000000706 43 1 -0.000000596 -0.000000918 -0.000000957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003218 RMS 0.000000971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001034 RMS 0.000000203 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -6.60D-10 DEPred=-6.43D-10 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.97D-04 DXMaxT set to 1.56D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00094 0.00537 0.00607 0.01031 0.01118 Eigenvalues --- 0.01272 0.01422 0.01538 0.01649 0.01839 Eigenvalues --- 0.01863 0.01900 0.01981 0.02082 0.02118 Eigenvalues --- 0.02123 0.02182 0.02187 0.02218 0.02222 Eigenvalues --- 0.02225 0.02228 0.02253 0.02258 0.02283 Eigenvalues --- 0.02297 0.02356 0.02439 0.02460 0.02525 Eigenvalues --- 0.02562 0.02654 0.03886 0.04636 0.05296 Eigenvalues --- 0.05588 0.06382 0.06836 0.06905 0.07649 Eigenvalues --- 0.08094 0.08218 0.09253 0.12281 0.12780 Eigenvalues --- 0.15552 0.15864 0.15924 0.15976 0.16001 Eigenvalues --- 0.16005 0.16012 0.16018 0.16073 0.16143 Eigenvalues --- 0.16205 0.17170 0.20999 0.21979 0.22046 Eigenvalues --- 0.22739 0.23016 0.23449 0.23656 0.23814 Eigenvalues --- 0.23975 0.24173 0.24831 0.24910 0.25018 Eigenvalues --- 0.25072 0.25449 0.25870 0.26040 0.26376 Eigenvalues --- 0.27811 0.29011 0.33198 0.33977 0.34913 Eigenvalues --- 0.34945 0.35461 0.35525 0.35802 0.35874 Eigenvalues --- 0.35880 0.35912 0.35955 0.36083 0.36128 Eigenvalues --- 0.36331 0.36474 0.36859 0.38888 0.40607 Eigenvalues --- 0.41114 0.41354 0.42045 0.42245 0.42962 Eigenvalues --- 0.44176 0.45164 0.45374 0.46153 0.46635 Eigenvalues --- 0.47085 0.47252 0.47299 0.47938 0.49353 Eigenvalues --- 0.50335 0.51861 0.52321 0.52567 0.54124 Eigenvalues --- 0.54303 0.54819 0.55469 0.55879 0.57005 Eigenvalues --- 0.60886 0.66979 1.28905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.36087605D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66903 0.33097 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00001 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54228 0.00000 -0.00000 0.00000 0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 0.00000 -0.00000 0.00000 0.00000 1.82315 R6 2.66225 0.00000 0.00000 -0.00000 0.00000 2.66225 R7 2.56517 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 -0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 -0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 -0.00000 0.00000 0.00000 2.48860 R11 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71829 0.00000 -0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 -0.00000 0.00000 -0.00000 2.52758 R14 2.52833 0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 0.00000 -0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 -0.00000 0.00000 0.00000 2.03332 R18 2.91841 -0.00000 -0.00000 0.00000 -0.00000 2.91841 R19 2.04729 0.00000 -0.00000 0.00000 0.00000 2.04729 R20 2.05648 0.00000 -0.00000 0.00000 0.00000 2.05648 R21 2.94907 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 -0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 -0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 -0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 -0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 0.00000 -0.00000 0.00000 0.00000 2.05050 R30 2.57458 0.00000 -0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 -0.00000 0.00000 0.00000 2.60928 R32 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R33 2.63972 0.00000 -0.00000 0.00000 0.00000 2.63972 R34 2.03552 0.00000 -0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 0.00000 -0.00000 0.00000 0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 0.00000 -0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 -0.00000 0.00000 -0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 0.00000 -0.00000 0.00000 0.00000 2.04079 R42 2.64167 -0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 -0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 -0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 -0.00000 0.00000 0.00000 2.04107 R46 2.04040 0.00000 -0.00000 0.00000 0.00000 2.04040 A1 1.55301 0.00000 -0.00000 0.00000 -0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 -0.00000 -0.00000 -0.00000 1.78857 A4 1.78454 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0.00000 2.10601 A60 2.07250 0.00000 -0.00000 0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 -0.00000 -0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 0.00000 -0.00000 0.00000 0.00000 2.09310 A64 2.09694 0.00000 -0.00000 0.00000 0.00000 2.09694 A65 2.09192 0.00000 -0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 -0.00000 0.00000 0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 0.00000 2.10491 A71 2.07750 0.00000 -0.00000 0.00000 0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 -0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 0.00000 -0.00000 0.00001 0.00000 3.14132 D1 -0.00432 0.00000 -0.00001 0.00001 0.00000 -0.00431 D2 3.08383 0.00000 -0.00001 0.00002 0.00000 3.08384 D3 -0.00037 -0.00000 0.00001 -0.00001 -0.00000 -0.00038 D4 3.13363 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0.00000 0.00000 0.00000 -3.11766 D41 1.95645 0.00000 -0.00000 0.00001 0.00001 1.95646 D42 -1.09300 0.00000 -0.00000 0.00001 0.00001 -1.09299 D43 -2.20340 -0.00000 0.00000 0.00000 0.00001 -2.20339 D44 1.03034 -0.00000 0.00001 -0.00000 0.00000 1.03034 D45 0.09163 0.00000 0.00001 -0.00000 0.00000 0.09163 D46 -3.03114 0.00000 0.00001 -0.00001 0.00000 -3.03114 D47 -1.97012 -0.00000 0.00001 -0.00000 0.00000 -1.97012 D48 1.19029 -0.00000 0.00001 -0.00001 0.00000 1.19030 D49 2.21916 -0.00000 0.00000 -0.00000 0.00000 2.21917 D50 -0.90361 -0.00000 0.00000 -0.00000 0.00000 -0.90361 D51 -3.08134 -0.00000 0.00001 -0.00001 -0.00001 -3.08135 D52 -0.00962 -0.00000 0.00000 -0.00001 -0.00000 -0.00963 D53 -0.02929 -0.00000 0.00000 -0.00001 -0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 -0.00000 0.00000 3.04243 D55 0.04917 0.00000 -0.00001 0.00001 0.00001 0.04917 D56 3.13712 0.00000 -0.00001 0.00002 0.00001 3.13713 D57 -3.00153 -0.00000 -0.00001 0.00001 0.00000 -3.00153 D58 0.08643 0.00000 -0.00001 0.00001 0.00001 0.08643 D59 3.13805 -0.00000 0.00000 -0.00001 -0.00000 3.13805 D60 -0.06330 -0.00000 -0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 -0.00000 0.00000 -0.00001 -0.00001 0.06370 D62 -3.13764 -0.00000 0.00000 -0.00001 -0.00001 -3.13765 D63 -3.10150 0.00000 -0.00000 0.00001 0.00001 -3.10149 D64 0.09957 0.00000 -0.00000 0.00001 0.00001 0.09957 D65 0.10069 0.00000 -0.00000 0.00001 0.00001 0.10069 D66 -2.98143 0.00000 -0.00000 0.00001 0.00001 -2.98143 D67 -0.04361 -0.00000 -0.00000 -0.00000 -0.00000 -0.04361 D68 3.03553 -0.00000 -0.00000 -0.00000 -0.00000 3.03552 D69 3.03707 0.00000 0.00000 -0.00000 0.00000 3.03707 D70 -0.04931 -0.00000 0.00000 -0.00001 -0.00000 -0.04931 D71 0.09277 0.00000 0.00001 -0.00001 0.00000 0.09277 D72 -3.10670 0.00000 0.00001 -0.00000 0.00000 -3.10669 D73 -3.06736 0.00000 0.00000 -0.00000 0.00000 -3.06735 D74 0.01636 0.00000 0.00000 -0.00000 0.00000 0.01636 D75 0.00507 0.00000 -0.00001 0.00001 0.00000 0.00507 D76 3.13564 0.00000 -0.00001 0.00001 0.00000 3.13565 D77 -3.12823 -0.00000 -0.00001 -0.00000 -0.00001 -3.12824 D78 0.00235 -0.00000 -0.00000 -0.00000 -0.00001 0.00234 D79 -3.07499 -0.00000 -0.00005 -0.00002 -0.00008 -3.07507 D80 0.06714 -0.00000 -0.00005 -0.00002 -0.00007 0.06707 D81 0.07819 -0.00000 -0.00006 -0.00002 -0.00008 0.07811 D82 -3.06285 -0.00000 -0.00006 -0.00002 -0.00008 -3.06293 D83 -3.13840 0.00000 -0.00000 0.00000 -0.00000 -3.13840 D84 0.00895 -0.00000 -0.00000 -0.00000 -0.00001 0.00895 D85 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 -0.00001 -0.00000 -0.00001 -3.13320 D87 3.13862 -0.00000 0.00000 -0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D93 3.13501 0.00000 0.00000 0.00000 0.00001 3.13502 D94 -0.00475 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 0.00000 -0.00102 D96 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 0.00000 -0.00214 D99 0.00123 0.00000 -0.00000 0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 -0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-4.570607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233476 5.334821 7.763219 2 9 0 -0.209833 7.357440 1.458786 3 9 0 3.035352 10.100021 4.839447 4 8 0 2.786658 5.893100 5.091422 5 1 0 1.841199 5.708172 5.039600 6 7 0 4.846980 6.242493 1.499977 7 7 0 4.806159 8.242556 2.548209 8 7 0 4.711668 7.233168 3.441778 9 7 0 1.918359 7.707938 8.768191 10 7 0 -0.159739 9.190514 15.909525 11 6 0 4.889046 7.595870 1.404014 12 6 0 4.725124 6.052926 2.797298 13 6 0 4.466971 7.507002 4.832572 14 6 0 2.978471 7.285984 5.179773 15 6 0 2.077000 8.054427 4.163778 16 6 0 1.283499 7.344922 3.263263 17 6 0 0.549911 8.050009 2.326554 18 6 0 0.525069 9.443447 2.307253 19 6 0 1.348619 10.127431 3.174009 20 6 0 2.124173 9.440050 4.058423 21 6 0 2.626784 7.812883 6.505994 22 6 0 2.252279 7.097366 7.625955 23 6 0 1.777292 5.495467 9.377444 24 6 0 1.657973 6.836584 9.749524 25 6 0 1.270654 7.320230 11.080433 26 6 0 1.068368 6.441358 12.147567 27 6 0 0.700289 6.918344 13.391495 28 6 0 0.530030 8.292019 13.583805 29 6 0 0.732299 9.179786 12.523092 30 6 0 1.099833 8.692672 11.283609 31 6 0 0.149393 8.788408 14.867579 32 1 0 4.989779 8.118159 0.467357 33 1 0 4.646969 5.111133 3.311758 34 1 0 1.269210 6.266398 3.229039 35 1 0 -0.182893 9.937114 1.649623 36 1 0 2.643758 8.886345 6.628799 37 1 0 1.608263 4.622605 9.985552 38 1 0 1.201696 5.377075 12.017784 39 1 0 0.545665 6.235921 14.214092 40 1 0 0.599966 10.240733 12.676301 41 1 0 1.258120 9.368509 10.456558 42 1 0 4.749520 8.536215 5.018580 43 1 0 5.061593 6.838391 5.451969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057380 0.000000 3 F 5.647882 5.429719 0.000000 4 O 2.784993 4.931459 4.221791 0.000000 5 H 2.776936 4.443989 4.555699 0.964768 0.000000 6 N 6.847077 5.178432 5.414294 4.155175 4.674307 7 N 6.501534 5.208690 3.440306 4.008274 4.628296 8 N 5.331041 5.307436 3.603104 2.867537 3.621911 9 N 2.596335 7.620988 4.733367 4.191207 4.231715 10 N 9.325028 14.566624 11.557786 11.686982 11.588172 11 C 7.252854 5.104745 4.637797 4.573450 5.105905 12 C 5.602174 5.277043 4.837838 3.007690 3.669305 13 C 4.277331 5.768647 2.961979 2.344171 3.189566 14 C 3.322084 4.900626 2.835112 1.408802 1.950007 15 C 4.514058 3.610039 2.357842 2.456720 2.515468 16 C 5.019220 2.342292 3.625454 2.776587 2.478982 17 C 6.305867 1.345320 4.085902 4.159301 3.809493 18 C 7.040385 2.368840 3.625550 5.046914 4.811465 19 C 6.694246 3.611595 2.370549 4.865592 4.822128 20 C 5.530855 4.067304 1.369601 3.753242 3.869069 21 C 2.806439 5.807593 2.859249 2.390009 2.682773 22 C 1.767982 6.645571 4.170583 2.856515 2.964470 23 C 1.685121 8.373813 6.586200 4.421189 4.343526 24 C 2.555759 8.514477 6.054423 4.884875 4.846676 25 C 3.984066 9.734954 7.056295 6.340601 6.278210 26 C 4.669519 10.803844 8.406156 7.283014 7.187352 27 C 6.044477 11.975420 9.418764 8.619471 8.515889 28 C 6.747294 12.183469 9.274120 9.108664 9.022133 29 C 6.300292 11.252885 8.073988 8.381671 8.323726 30 C 4.995343 10.001261 6.874160 7.001868 6.960209 31 C 8.169614 13.489716 10.517248 10.531440 10.437396 32 H 8.280928 5.347672 5.182927 5.584497 6.052024 33 H 5.068578 5.662855 5.460782 2.690619 3.348767 34 H 4.728258 2.551811 4.517670 2.431145 1.979120 35 H 8.024711 2.586864 4.534161 6.084263 5.785571 36 H 3.750808 6.099964 2.197301 3.368006 3.642861 37 H 2.415969 9.137315 7.649906 5.191848 5.069039 38 H 4.378091 10.835437 8.786184 7.124105 7.015243 39 H 6.728629 12.826784 10.440966 9.400143 9.280530 40 H 7.132650 11.610417 8.207751 9.011877 8.966826 41 H 4.947326 9.335909 5.936800 6.572639 6.563649 42 H 4.910442 6.217462 2.327219 3.293052 4.056674 43 H 3.949791 6.633465 3.888324 2.489759 3.437788 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971906 6.878473 6.033130 0.000000 10 N 15.536832 14.285781 13.527990 7.583876 0.000000 11 C 1.357427 1.316912 2.077379 7.941578 15.441599 12 C 1.316749 2.205242 1.344808 6.802100 14.340043 13 C 3.584631 2.423716 1.438460 4.693069 12.121862 14 C 4.256889 3.343741 2.455074 3.765451 11.340334 15 C 4.248733 3.177068 2.852582 4.620156 12.010673 16 C 4.125884 3.704887 3.434632 5.553293 12.861458 17 C 4.734463 4.266363 4.385336 6.594266 13.649229 18 C 5.438448 4.452857 4.868274 6.833518 13.621848 19 C 5.489413 3.987350 4.445059 6.121554 12.858706 20 C 4.917692 3.302694 3.456256 5.022399 12.071750 21 C 5.696982 4.538541 3.751297 2.372850 9.903987 22 C 6.707525 5.798040 4.855344 1.337537 8.877873 23 C 8.487374 7.959835 6.845603 2.299155 7.750713 24 C 8.864408 7.984157 7.019258 1.337936 6.840371 25 C 10.282839 9.281667 8.378377 2.432345 5.372533 26 C 11.299940 10.457680 9.470552 3.707680 4.818551 27 C 12.611901 11.669986 10.732527 4.845833 3.498982 28 C 12.994442 11.835207 11.021251 5.045666 2.586899 29 C 12.127133 10.815407 10.104205 4.203850 3.501967 30 C 10.759365 9.499825 8.756130 2.822589 4.820111 31 C 14.395895 13.181438 12.400889 6.441986 1.158837 32 H 2.145884 2.092638 3.115724 8.860347 16.313431 33 H 2.145351 3.227097 2.126999 6.630337 14.087211 34 H 3.973747 4.108375 3.581958 5.760350 13.091488 35 H 6.242775 5.345056 5.871956 7.749741 14.279452 36 H 6.176484 4.662795 4.143229 2.547910 9.699690 37 H 9.225958 8.868182 7.698515 3.331277 7.686682 38 H 11.165183 10.529766 9.450548 4.062805 5.616180 39 H 13.421999 12.580589 11.592791 5.805941 3.478751 40 H 12.606873 11.147332 10.546466 4.840096 3.483368 41 H 10.142595 8.740614 8.105172 2.458454 5.637096 42 H 4.201337 2.488409 2.045891 4.770859 11.964180 43 H 4.002423 3.235544 2.078259 4.651168 11.922889 11 12 13 14 15 11 C 0.000000 12 C 2.085375 0.000000 13 C 3.455583 2.514621 0.000000 14 C 4.242958 3.201159 1.544354 0.000000 15 C 3.966633 3.589685 2.541440 1.560577 0.000000 16 C 4.064450 3.705558 3.552955 2.559183 1.394264 17 C 4.459307 4.652133 4.681702 3.823937 2.389019 18 C 4.824280 5.419986 5.066127 4.350310 2.790081 19 C 4.698543 5.305119 4.397907 3.841006 2.409881 20 C 4.253400 4.452863 3.134434 2.574345 1.390422 21 C 5.585260 4.610305 2.506031 1.469751 2.417971 22 C 6.775958 5.524649 3.588266 2.558659 3.596298 23 C 8.813075 7.231790 5.651239 4.719027 5.815532 24 C 8.981308 7.639043 5.702311 4.777896 5.732302 25 C 10.334498 9.063650 7.020477 6.142931 7.002097 26 C 11.460996 10.047402 8.136047 7.274066 8.207328 27 C 12.716307 11.365970 9.369610 8.529810 9.398765 28 C 12.955037 11.788176 9.628076 8.811057 9.549161 29 C 11.975861 10.968636 8.711491 7.909242 8.541240 30 C 10.638022 9.598357 7.372877 6.539485 7.214860 31 C 14.323200 13.195145 10.999311 10.203653 10.900723 32 H 1.077153 3.124717 4.438687 5.190833 4.706577 33 H 3.141975 1.075988 2.843495 3.317128 3.999207 34 H 4.266314 3.489315 3.786303 2.786843 2.173318 35 H 5.591629 6.363388 6.136598 5.429979 3.869444 36 H 5.831383 5.200072 2.907426 2.184689 2.662636 37 H 9.656430 7.964398 6.560881 5.662734 6.774228 38 H 11.453022 9.893871 8.174710 7.318418 8.343847 39 H 13.594577 12.159134 10.247205 9.414886 10.327670 40 H 12.347306 11.495623 9.162483 8.401532 8.912048 41 H 9.913347 9.037559 6.737296 5.927983 6.480468 42 H 3.737487 3.331879 1.083380 2.173862 2.846958 43 H 4.121831 2.788807 1.088242 2.147983 3.470731 16 17 18 19 20 16 C 0.000000 17 C 1.383012 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784702 2.381554 1.377438 0.000000 20 C 2.393444 2.722110 2.371443 1.362411 0.000000 21 C 3.541004 4.673045 4.970450 4.253582 2.981760 22 C 4.475813 5.647056 6.064317 5.460560 4.269879 23 C 6.406834 7.599157 8.194034 7.753802 6.631141 24 C 6.516918 7.602676 7.966593 7.359536 6.275668 25 C 7.817220 8.813765 9.057187 8.390352 7.384495 26 C 8.932725 9.965383 10.302402 9.705175 8.691440 27 C 10.153975 11.123678 11.369577 10.729194 9.772036 28 C 10.391261 11.259870 11.335186 10.602013 9.725851 29 C 9.455950 10.260558 10.221342 9.417178 8.582288 30 C 8.134870 8.996903 9.026017 8.239298 7.335609 31 C 11.748617 12.569127 12.583004 11.830921 11.007372 32 H 4.706537 4.813905 5.007518 4.961974 4.780674 33 H 4.037957 5.137460 6.063665 6.005109 5.065720 34 H 1.079162 2.124415 3.390734 3.862242 3.389824 35 H 3.387270 2.134573 1.085078 2.169217 3.372231 36 H 3.943745 4.857259 4.845097 3.892717 2.680184 37 H 7.259866 8.457390 9.130723 8.761714 7.655377 38 H 8.973335 10.074191 10.549294 10.039911 8.983883 39 H 11.031543 12.025160 12.331320 11.733372 10.765488 40 H 9.872093 10.579179 10.399924 9.532411 8.788180 41 H 7.472553 8.266618 8.182552 7.322546 6.456880 42 H 4.063696 5.011997 5.101015 4.183364 2.937901 43 H 4.395566 5.620632 6.103737 5.458302 4.164016 21 22 23 24 25 21 C 0.000000 22 C 1.380772 0.000000 23 C 3.786459 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796591 3.598149 2.546883 1.468077 0.000000 26 C 6.011413 4.719848 3.011788 2.500890 1.397179 27 C 7.205672 5.973456 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202868 4.253500 2.785636 29 C 6.454685 5.534326 4.955937 3.747018 2.414340 30 C 5.092269 4.153500 3.783455 2.471841 1.397876 31 C 8.775261 7.728057 6.605687 5.681542 4.213698 32 H 6.491693 7.731846 9.827931 9.944948 11.274128 33 H 4.645831 5.319018 6.721257 7.304526 8.753966 34 H 3.869504 4.581463 6.217343 6.556902 7.921802 35 H 5.999248 7.050587 9.126322 8.866254 9.894497 36 H 1.080597 2.085191 4.450153 3.861634 4.914792 37 H 4.829346 3.479496 1.077152 2.227080 2.930857 38 H 6.192242 4.832317 2.704944 2.735573 2.158525 39 H 8.138343 6.859895 5.045626 4.640085 3.394282 40 H 6.933623 6.173887 5.897974 4.612335 3.394989 41 H 4.460961 3.762813 4.053946 2.659027 2.141221 42 H 2.691025 3.886502 6.089333 5.901545 7.094166 43 H 2.826464 3.561675 5.291449 5.482118 6.803161 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784412 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403352 1.381550 0.000000 31 C 3.708318 2.445291 1.428062 2.447361 3.709089 32 H 12.434486 13.670137 13.854992 12.829417 11.508825 33 H 9.625352 10.974671 11.514433 10.804038 9.431861 34 H 8.922505 10.199226 10.576895 9.754769 8.413773 35 H 11.135205 12.155844 12.068111 10.938165 9.798352 36 H 6.238319 7.306447 7.293366 6.203424 4.908001 37 H 2.876397 4.206577 5.251153 5.289075 4.302197 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292271 9.440312 9.551273 8.536389 7.252260 43 H 7.806057 9.058888 9.422042 8.615434 7.289851 31 32 33 34 35 31 C 0.000000 32 H 15.206741 0.000000 33 H 12.933968 4.153353 0.000000 34 H 11.961193 4.989844 3.570817 0.000000 35 H 13.271936 5.609179 7.027115 4.251743 0.000000 36 H 8.608655 6.637566 5.409976 4.506869 5.821190 37 H 6.581520 10.688759 7.349280 6.961858 10.046888 38 H 4.567918 12.460958 9.366724 8.833882 11.410950 39 H 2.664445 14.569340 11.702424 11.008897 13.118517 40 H 2.667201 13.146637 11.418655 10.271026 11.058601 41 H 4.585073 10.736517 8.980964 7.865129 8.942144 42 H 10.873249 4.576694 3.828178 4.524057 6.135233 43 H 10.797499 5.146777 2.781337 4.432918 7.180846 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590575 2.205558 0.000000 39 H 8.304421 4.648920 2.447808 0.000000 40 H 6.525621 6.310321 4.944784 4.290253 0.000000 41 H 4.099295 4.782056 4.286276 4.943659 2.474105 42 H 2.673879 7.060782 8.459082 10.369242 8.874957 43 H 3.380085 6.114620 7.755268 9.875798 9.147296 41 42 43 41 H 0.000000 42 H 6.515688 0.000000 43 H 6.775974 1.779837 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): 0.3357475 0.0584789 0.0557240 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 2822.9052905801 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 = 2822.8700728678 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000066 -0.000038 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2088 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2703 1704. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 6 cycles NFock= 6 Conv=0.17D-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 -0.000000448 0.000000164 -0.000000370 2 9 -0.000001733 0.000001400 0.000000602 3 9 -0.000000032 -0.000000229 -0.000000189 4 8 -0.000000729 0.000000315 -0.000000589 5 1 -0.000001410 0.000000312 -0.000000130 6 7 -0.000001319 -0.000000084 -0.000001139 7 7 -0.000001707 -0.000000177 -0.000000365 8 7 -0.000000656 -0.000000421 -0.000001136 9 7 0.000000545 -0.000000054 0.000000144 10 7 0.000003089 -0.000000384 0.000000747 11 6 -0.000001516 -0.000000824 -0.000000709 12 6 -0.000002492 -0.000000076 -0.000000684 13 6 -0.000000297 -0.000000501 -0.000000397 14 6 -0.000000215 -0.000000426 -0.000000695 15 6 -0.000000653 0.000000073 0.000000405 16 6 -0.000001333 0.000000675 0.000000216 17 6 -0.000000869 0.000001122 0.000000658 18 6 -0.000000604 0.000001199 0.000000579 19 6 -0.000000439 0.000000626 0.000000420 20 6 0.000000114 0.000000869 0.000000551 21 6 -0.000000124 0.000000301 -0.000000162 22 6 -0.000000073 -0.000000499 -0.000000038 23 6 -0.000000073 -0.000000185 0.000000095 24 6 0.000000560 -0.000000339 -0.000000008 25 6 0.000001138 -0.000000176 0.000000146 26 6 0.000001056 -0.000000197 0.000000336 27 6 0.000001684 -0.000000384 0.000000164 28 6 0.000002115 -0.000000301 0.000000477 29 6 0.000002125 -0.000000276 0.000000610 30 6 0.000001628 -0.000000174 0.000000432 31 6 0.000002694 -0.000000114 0.000000957 32 1 -0.000001651 -0.000000156 -0.000000734 33 1 -0.000001965 -0.000000457 -0.000001074 34 1 -0.000001500 0.000000711 -0.000000040 35 1 -0.000000775 0.000001455 0.000001042 36 1 0.000000429 -0.000000127 0.000000043 37 1 -0.000000107 -0.000000143 -0.000000200 38 1 0.000000733 -0.000000311 -0.000000024 39 1 0.000001630 -0.000000360 0.000000350 40 1 0.000002515 -0.000000132 0.000000785 41 1 0.000001601 -0.000000125 0.000000473 42 1 -0.000000226 -0.000000718 -0.000000632 43 1 -0.000000710 -0.000000871 -0.000000913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003089 RMS 0.000000911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000119 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 DE= -5.18D-11 DEPred=-4.57D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.62D-04 DXMaxT set to 1.56D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00100 0.00530 0.00598 0.01033 0.01106 Eigenvalues --- 0.01267 0.01377 0.01521 0.01646 0.01839 Eigenvalues --- 0.01858 0.01886 0.01952 0.02081 0.02118 Eigenvalues --- 0.02123 0.02182 0.02188 0.02220 0.02223 Eigenvalues --- 0.02225 0.02231 0.02253 0.02258 0.02293 Eigenvalues --- 0.02311 0.02360 0.02446 0.02474 0.02522 Eigenvalues --- 0.02578 0.02658 0.03876 0.04713 0.05300 Eigenvalues --- 0.05584 0.06402 0.06838 0.06953 0.07667 Eigenvalues --- 0.08084 0.08206 0.09266 0.12274 0.12781 Eigenvalues --- 0.15534 0.15866 0.15930 0.15974 0.16001 Eigenvalues --- 0.16005 0.16013 0.16022 0.16071 0.16154 Eigenvalues --- 0.16201 0.17191 0.20893 0.21983 0.22049 Eigenvalues --- 0.22905 0.23064 0.23455 0.23647 0.23727 Eigenvalues --- 0.23981 0.24204 0.24734 0.24915 0.25017 Eigenvalues --- 0.25071 0.25511 0.25721 0.25893 0.26357 Eigenvalues --- 0.27750 0.29070 0.33294 0.33967 0.34924 Eigenvalues --- 0.35043 0.35450 0.35471 0.35803 0.35875 Eigenvalues --- 0.35883 0.35923 0.35959 0.36077 0.36125 Eigenvalues --- 0.36334 0.36469 0.36920 0.38434 0.40643 Eigenvalues --- 0.41016 0.41273 0.42049 0.42248 0.42962 Eigenvalues --- 0.44240 0.45216 0.45319 0.46156 0.46576 Eigenvalues --- 0.46955 0.47244 0.47317 0.47794 0.49391 Eigenvalues --- 0.50277 0.51887 0.52322 0.52578 0.53616 Eigenvalues --- 0.54272 0.54775 0.55488 0.55878 0.57057 Eigenvalues --- 0.61085 0.67415 1.28880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.77517786D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00142803D-03 Quartic linear search produced a step of -0.08976. Iteration 1 RMS(Cart)= 0.00000953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 0.00000 -0.00000 0.00000 0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 0.00000 -0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 -0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 -0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 -0.00000 0.00000 0.00000 2.48860 R11 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 -0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 0.00000 -0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 -0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 -0.00000 0.00000 0.00000 2.03332 R18 2.91841 -0.00000 0.00000 -0.00000 -0.00000 2.91841 R19 2.04729 -0.00000 -0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 -0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 0.00000 -0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 -0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 -0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 -0.00000 0.00000 0.00000 2.05050 R30 2.57458 0.00000 -0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 -0.00000 0.00000 0.00000 2.60928 R32 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 -0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 -0.00000 -0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 0.00000 -0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 -0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 -0.00000 0.00000 0.00000 2.04079 R42 2.64167 -0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 -0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 -0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 -0.00000 0.00000 0.00000 2.04107 R46 2.04040 0.00000 -0.00000 0.00000 0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 -0.00000 0.00000 0.00000 1.91553 A6 2.10484 0.00000 -0.00000 0.00000 0.00000 2.10484 A7 2.25509 -0.00000 -0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 -0.00000 0.00000 1.95806 A9 2.01111 0.00000 -0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 -0.00000 0.00000 -0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 -0.00000 0.00000 0.00000 2.13923 A15 1.93273 -0.00000 -0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 0.00000 -0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 -0.00000 0.00000 -0.00000 1.88678 A20 1.92138 -0.00000 -0.00000 0.00000 0.00000 1.92138 A21 1.83240 -0.00000 -0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 -0.00000 -0.00000 -0.00000 1.94697 A23 1.95892 0.00000 -0.00000 0.00000 0.00000 1.95893 A24 1.91763 0.00000 -0.00000 0.00000 0.00000 1.91763 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84701 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 -0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 -0.00000 0.00000 0.00000 2.07132 A31 2.13719 0.00000 -0.00000 0.00000 0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 -0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 -0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 -0.00000 0.00000 -0.00000 2.14784 A39 2.09243 0.00000 -0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 0.00000 -0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 0.00000 -0.00000 0.00000 0.00000 2.22816 A44 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 -0.00000 0.00000 -0.00000 1.96723 A47 2.19256 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 -0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 0.00000 -0.00000 0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 -0.00000 0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 -0.00000 -0.00000 0.00000 0.00000 2.18990 A55 2.12161 -0.00000 -0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 -0.00000 0.00000 0.00000 2.07997 A57 2.08161 -0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 0.00000 -0.00000 0.00000 0.00000 2.10467 A59 2.10601 -0.00000 -0.00000 -0.00000 -0.00000 2.10601 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 -0.00000 0.00000 -0.00000 2.09310 A64 2.09694 -0.00000 -0.00000 0.00000 0.00000 2.09694 A65 2.09192 0.00000 -0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 -0.00000 -0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 0.00000 2.10156 A70 2.10491 -0.00000 -0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 0.00000 -0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 -0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 0.00000 -0.00000 0.00000 0.00000 -0.00431 D2 3.08384 -0.00000 -0.00000 0.00000 0.00000 3.08384 D3 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13364 0.00000 -0.00000 -0.00000 -0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77751 D7 1.29198 -0.00000 0.00000 -0.00001 -0.00001 1.29197 D8 0.00376 0.00000 0.00000 0.00001 0.00001 0.00377 D9 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 -0.00000 -0.00000 -0.00001 -0.00001 -0.01235 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 -0.00000 -0.00000 -0.00001 -0.00001 -0.01355 D13 -3.03365 -0.00000 0.00000 -0.00001 -0.00001 -3.03366 D14 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D15 -3.12834 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01714 0.00000 0.00000 0.00001 0.00002 0.01716 D17 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02372 0.00000 -0.00000 0.00002 0.00002 3.02373 D19 -0.12027 0.00000 -0.00000 0.00001 0.00001 -0.12027 D20 1.74902 -0.00000 -0.00000 0.00000 0.00000 1.74902 D21 -0.35855 -0.00000 -0.00000 0.00000 0.00000 -0.35855 D22 -2.45076 -0.00000 -0.00000 0.00000 0.00000 -2.45076 D23 -1.24485 0.00000 0.00000 -0.00000 -0.00000 -1.24485 D24 2.93076 0.00000 0.00000 -0.00000 -0.00000 2.93076 D25 0.83856 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -2.20339 D44 1.03034 -0.00000 -0.00000 0.00000 -0.00000 1.03034 D45 0.09163 -0.00000 -0.00000 0.00000 0.00000 0.09163 D46 -3.03114 0.00000 -0.00000 0.00000 0.00000 -3.03114 D47 -1.97012 0.00000 -0.00000 -0.00000 -0.00000 -1.97012 D48 1.19030 0.00000 -0.00000 -0.00000 -0.00000 1.19030 D49 2.21917 -0.00000 -0.00000 -0.00000 -0.00000 2.21916 D50 -0.90361 -0.00000 -0.00000 -0.00000 -0.00000 -0.90361 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00963 -0.00000 0.00000 -0.00000 -0.00000 -0.00963 D53 -0.02929 0.00000 0.00000 -0.00000 0.00000 -0.02929 D54 3.04243 -0.00000 -0.00000 0.00000 0.00000 3.04243 D55 0.04917 0.00000 -0.00000 0.00000 0.00000 0.04918 D56 3.13713 0.00000 -0.00000 0.00001 0.00000 3.13714 D57 -3.00153 -0.00000 -0.00000 0.00000 0.00000 -3.00153 D58 0.08643 0.00000 -0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 -0.00000 0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06370 0.00000 0.00000 -0.00000 0.00000 0.06370 D62 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 -0.00000 -0.00000 0.00000 -0.00000 -3.10149 D64 0.09957 0.00000 -0.00000 0.00000 0.00000 0.09958 D65 0.10069 0.00000 -0.00000 0.00000 0.00000 0.10069 D66 -2.98143 0.00000 -0.00000 0.00001 0.00001 -2.98142 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03707 -0.00000 -0.00000 -0.00000 -0.00000 3.03706 D70 -0.04931 -0.00000 0.00000 -0.00000 -0.00000 -0.04931 D71 0.09277 0.00000 -0.00000 0.00000 0.00000 0.09278 D72 -3.10669 0.00000 -0.00000 0.00000 0.00000 -3.10669 D73 -3.06735 0.00000 -0.00000 0.00000 0.00000 -3.06735 D74 0.01636 0.00000 -0.00000 0.00000 0.00000 0.01637 D75 0.00507 -0.00000 -0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 -0.00000 0.00000 0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 -0.00000 0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 0.00000 0.00234 D79 -3.07507 0.00000 0.00001 0.00000 0.00001 -3.07506 D80 0.06707 0.00000 0.00001 0.00000 0.00001 0.06708 D81 0.07811 0.00000 0.00001 0.00000 0.00001 0.07812 D82 -3.06293 0.00000 0.00001 0.00000 0.00001 -3.06292 D83 -3.13840 0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13320 0.00000 0.00000 -0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 -0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 -0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 -0.00000 0.00000 0.00000 3.14051 D91 -0.00093 0.00000 -0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 -0.00000 0.00000 -0.00000 3.13502 D94 -0.00474 0.00000 -0.00000 0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D96 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 -0.00000 -0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 -0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 -0.00000 -0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.177183D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233481 5.334818 7.763220 2 9 0 -0.209847 7.357448 1.458800 3 9 0 3.035358 10.100019 4.839449 4 8 0 2.786660 5.893098 5.091415 5 1 0 1.841201 5.708171 5.039597 6 7 0 4.846994 6.242491 1.499973 7 7 0 4.806161 8.242553 2.548206 8 7 0 4.711668 7.233164 3.441774 9 7 0 1.918361 7.707936 8.768189 10 7 0 -0.159746 9.190519 15.909519 11 6 0 4.889059 7.595867 1.404011 12 6 0 4.725121 6.052923 2.797292 13 6 0 4.466975 7.506997 4.832568 14 6 0 2.978475 7.285981 5.179771 15 6 0 2.077003 8.054428 4.163781 16 6 0 1.283496 7.344925 3.263268 17 6 0 0.549903 8.050015 2.326566 18 6 0 0.525059 9.443453 2.307270 19 6 0 1.348614 10.127435 3.174023 20 6 0 2.124175 9.440051 4.058429 21 6 0 2.626790 7.812880 6.505993 22 6 0 2.252283 7.097363 7.625954 23 6 0 1.777294 5.495466 9.377444 24 6 0 1.657974 6.836583 9.749522 25 6 0 1.270654 7.320230 11.080431 26 6 0 1.068374 6.441360 12.147567 27 6 0 0.700293 6.918347 13.391495 28 6 0 0.530026 8.292021 13.583801 29 6 0 0.732288 9.179786 12.523085 30 6 0 1.099825 8.692672 11.283603 31 6 0 0.149387 8.788412 14.867574 32 1 0 4.989799 8.118157 0.467355 33 1 0 4.646960 5.111130 3.311751 34 1 0 1.269206 6.266401 3.229041 35 1 0 -0.182910 9.937122 1.649649 36 1 0 2.643765 8.886341 6.628798 37 1 0 1.608263 4.622605 9.985553 38 1 0 1.201709 5.377077 12.017786 39 1 0 0.545674 6.235925 14.214093 40 1 0 0.599948 10.240733 12.676291 41 1 0 1.258107 9.368508 10.456551 42 1 0 4.749527 8.536209 5.018578 43 1 0 5.061597 6.838383 5.451963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057379 0.000000 3 F 5.647883 5.429718 0.000000 4 O 2.785000 4.931457 4.221792 0.000000 5 H 2.776941 4.443987 4.555700 0.964768 0.000000 6 N 6.847086 5.178462 5.414301 4.155179 4.674316 7 N 6.501536 5.208700 3.440308 4.008271 4.628294 8 N 5.331043 5.307442 3.603105 2.867534 3.621909 9 N 2.596334 7.620977 4.733365 4.191211 4.231715 10 N 9.325028 14.566604 11.557782 11.686987 11.588172 11 C 7.252860 5.104771 4.637803 4.573451 5.105911 12 C 5.602177 5.277050 4.837839 3.007686 3.669302 13 C 4.277333 5.768651 2.961982 2.344169 3.189565 14 C 3.322087 4.900626 2.835113 1.408802 1.950007 15 C 4.514058 3.610039 2.357842 2.456719 2.515467 16 C 5.019220 2.342292 3.625454 2.776586 2.478980 17 C 6.305865 1.345320 4.085902 4.159299 3.809491 18 C 7.040382 2.368840 3.625550 5.046913 4.811462 19 C 6.694243 3.611595 2.370549 4.865591 4.822126 20 C 5.530855 4.067304 1.369601 3.753241 3.869068 21 C 2.806439 5.807588 2.859249 2.390011 2.682772 22 C 1.767982 6.645564 4.170583 2.856519 2.964471 23 C 1.685121 8.373806 6.586200 4.421196 4.343529 24 C 2.555758 8.514466 6.054422 4.884881 4.846678 25 C 3.984066 9.734940 7.056292 6.340607 6.278211 26 C 4.669519 10.803833 8.406153 7.283020 7.187355 27 C 6.044477 11.975407 9.418761 8.619477 8.515891 28 C 6.747293 12.183452 9.274117 9.108669 9.022133 29 C 6.300292 11.252864 8.073984 8.381676 8.323725 30 C 4.995343 10.001241 6.874157 7.001873 6.960208 31 C 8.169614 13.489697 10.517244 10.531445 10.437397 32 H 8.280936 5.347706 5.182935 5.584500 6.052033 33 H 5.068579 5.662856 5.460782 2.690612 3.348760 34 H 4.728261 2.551810 4.517670 2.431144 1.979118 35 H 8.024705 2.586864 4.534161 6.084261 5.785568 36 H 3.750808 6.099959 2.197301 3.368007 3.642861 37 H 2.415969 9.137309 7.649906 5.191855 5.069043 38 H 4.378090 10.835430 8.786181 7.124111 7.015248 39 H 6.728629 12.826774 10.440962 9.400149 9.280533 40 H 7.132650 11.610392 8.207747 9.011880 8.966823 41 H 4.947326 9.335886 5.936797 6.572643 6.563646 42 H 4.910443 6.217466 2.327222 3.293051 4.056674 43 H 3.949792 6.633468 3.888327 2.489758 3.437787 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971913 6.878473 6.033131 0.000000 10 N 15.536838 14.285782 13.527992 7.583876 0.000000 11 C 1.357427 1.316912 2.077378 7.941582 15.441604 12 C 1.316749 2.205241 1.344807 6.802101 14.340046 13 C 3.584632 2.423716 1.438460 4.693071 12.121866 14 C 4.256895 3.343741 2.455072 3.765452 11.340335 15 C 4.248746 3.177071 2.852583 4.620151 12.010667 16 C 4.125905 3.704892 3.434635 5.553287 12.861448 17 C 4.734490 4.266372 4.385342 6.594256 13.649212 18 C 5.438476 4.452870 4.868282 6.833505 13.621825 19 C 5.489435 3.987362 4.445067 6.121542 12.858686 20 C 4.917706 3.302700 3.456260 5.022392 12.071739 21 C 5.696988 4.538541 3.751297 2.372850 9.903988 22 C 6.707532 5.798041 4.855345 1.337537 8.877873 23 C 8.487382 7.959837 6.845606 2.299155 7.750712 24 C 8.864416 7.984159 7.019260 1.337936 6.840371 25 C 10.282846 9.281668 8.378379 2.432345 5.372533 26 C 11.299947 10.457681 9.470553 3.707680 4.818551 27 C 12.611907 11.669986 10.732529 4.845833 3.498983 28 C 12.994449 11.835208 11.021253 5.045666 2.586899 29 C 12.127140 10.815408 10.104208 4.203850 3.501967 30 C 10.759372 9.499826 8.756132 2.822590 4.820111 31 C 14.395902 13.181439 12.400891 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860353 16.313436 33 H 2.145351 3.227097 2.126998 6.630337 14.087214 34 H 3.973767 4.108378 3.581959 5.760346 13.091482 35 H 6.242808 5.345073 5.871967 7.749724 14.279420 36 H 6.176489 4.662795 4.143228 2.547909 9.699690 37 H 9.225968 8.868185 7.698518 3.331277 7.686682 38 H 11.165189 10.529766 9.450548 4.062804 5.616180 39 H 13.422006 12.580589 11.592793 5.805941 3.478751 40 H 12.606880 11.147334 10.546469 4.840096 3.483368 41 H 10.142603 8.740617 8.105175 2.458455 5.637096 42 H 4.201336 2.488409 2.045891 4.770861 11.964183 43 H 4.002421 3.235544 2.078260 4.651172 11.922896 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242962 3.201157 1.544354 0.000000 15 C 3.966645 3.589685 2.541441 1.560577 0.000000 16 C 4.064467 3.705561 3.552958 2.559183 1.394264 17 C 4.459331 4.652140 4.681706 3.823937 2.389019 18 C 4.824308 5.419994 5.066132 4.350311 2.790081 19 C 4.698566 5.305127 4.397913 3.841007 2.409881 20 C 4.253414 4.452866 3.134437 2.574345 1.390423 21 C 5.585265 4.610304 2.506032 1.469751 2.417968 22 C 6.775963 5.524650 3.588268 2.558660 3.596295 23 C 8.813081 7.231794 5.651242 4.719029 5.815530 24 C 8.981313 7.639045 5.702313 4.777898 5.732298 25 C 10.334502 9.063652 7.020480 6.142932 7.002092 26 C 11.461000 10.047404 8.136048 7.274067 8.207324 27 C 12.716311 11.365972 9.369611 8.529811 9.398761 28 C 12.955041 11.788178 9.628079 8.811058 9.549155 29 C 11.975866 10.968639 8.711496 7.909242 8.541233 30 C 10.638027 9.598360 7.372881 6.539485 7.214853 31 C 14.323204 13.195148 10.999315 10.203654 10.900716 32 H 1.077153 3.124717 4.438687 5.190839 4.706592 33 H 3.141975 1.075988 2.843494 3.317124 3.999204 34 H 4.266328 3.489317 3.786305 2.786843 2.173319 35 H 5.591662 6.363400 6.136604 5.429979 3.869445 36 H 5.831387 5.200071 2.907426 2.184689 2.662632 37 H 9.656437 7.964402 6.560884 5.662737 6.774227 38 H 11.453026 9.893872 8.174709 7.318419 8.343845 39 H 13.594581 12.159136 10.247206 9.414887 10.327666 40 H 12.347311 11.495626 9.162488 8.401533 8.912040 41 H 9.913352 9.037562 6.737302 5.927984 6.480459 42 H 3.737487 3.331878 1.083380 2.173862 2.846959 43 H 4.121829 2.788806 1.088242 2.147982 3.470732 16 17 18 19 20 16 C 0.000000 17 C 1.383012 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784702 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.541001 4.673040 4.970444 4.253577 2.981757 22 C 4.475809 5.647049 6.064309 5.460553 4.269875 23 C 6.406831 7.599151 8.194025 7.753794 6.631138 24 C 6.516912 7.602666 7.966579 7.359524 6.275661 25 C 7.817213 8.813752 9.057170 8.390337 7.384487 26 C 8.932720 9.965373 10.302388 9.705162 8.691433 27 C 10.153969 11.123666 11.369560 10.729179 9.772028 28 C 10.391252 11.259854 11.335165 10.601995 9.725841 29 C 9.455938 10.260539 10.221318 9.417157 8.582277 30 C 8.134859 8.996885 9.025994 8.239279 7.335598 31 C 11.748607 12.569110 12.582982 11.830902 11.007362 32 H 4.706559 4.813937 5.007555 4.962003 4.780692 33 H 4.037955 5.137461 6.063668 6.005111 5.065721 34 H 1.079162 2.124415 3.390734 3.862242 3.389825 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943741 4.857253 4.845090 3.892711 2.680180 37 H 7.259864 8.457384 9.130714 8.761707 7.655374 38 H 8.973333 10.074185 10.549284 10.039901 8.983878 39 H 11.031538 12.025151 12.331305 11.733358 10.765481 40 H 9.872079 10.579157 10.399897 9.532388 8.788168 41 H 7.472540 8.266597 8.182527 7.322524 6.456868 42 H 4.063698 5.012001 5.101021 4.183371 2.937905 43 H 4.395568 5.620635 6.103742 5.458306 4.164019 21 22 23 24 25 21 C 0.000000 22 C 1.380772 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011413 4.719848 3.011788 2.500890 1.397179 27 C 7.205672 5.973456 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202868 4.253500 2.785636 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092270 4.153500 3.783455 2.471841 1.397876 31 C 8.775262 7.728058 6.605687 5.681542 4.213698 32 H 6.491699 7.731853 9.827939 9.944954 11.274134 33 H 4.645828 5.319017 6.721259 7.304527 8.753968 34 H 3.869502 4.581461 6.217343 6.556899 7.921798 35 H 5.999241 7.050576 9.126309 8.866236 9.894474 36 H 1.080597 2.085191 4.450153 3.861633 4.914791 37 H 4.829346 3.479497 1.077151 2.227079 2.930857 38 H 6.192241 4.832316 2.704944 2.735572 2.158525 39 H 8.138343 6.859895 5.045626 4.640085 3.394282 40 H 6.933624 6.173888 5.897974 4.612335 3.394989 41 H 4.460962 3.762813 4.053946 2.659028 2.141221 42 H 2.691026 3.886504 6.089335 5.901547 7.094168 43 H 2.826466 3.561678 5.291453 5.482122 6.803166 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784412 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403352 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709089 32 H 12.434491 13.670142 13.854997 12.829422 11.508831 33 H 9.625354 10.974673 11.514435 10.804041 9.431863 34 H 8.922503 10.199223 10.576889 9.754760 8.413765 35 H 11.135185 12.155821 12.068082 10.938133 9.798323 36 H 6.238317 7.306446 7.293365 6.203424 4.908000 37 H 2.876397 4.206576 5.251153 5.289075 4.302196 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150801 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292272 9.440313 9.551275 8.536394 7.252265 43 H 7.806060 9.058892 9.422048 8.615442 7.289859 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933971 4.153353 0.000000 34 H 11.961186 4.989863 3.570814 0.000000 35 H 13.271906 5.609222 7.027121 4.251743 0.000000 36 H 8.608655 6.637572 5.409973 4.506867 5.821182 37 H 6.581520 10.688768 7.349283 6.961859 10.046874 38 H 4.567918 12.460963 9.366724 8.833883 11.410935 39 H 2.664446 14.569346 11.702425 11.008896 13.118496 40 H 2.667201 13.146643 11.418657 10.271015 11.058566 41 H 4.585073 10.736523 8.980966 7.865118 8.942112 42 H 10.873252 4.576694 3.828178 4.524059 6.135241 43 H 10.797506 5.146775 2.781337 4.432920 7.180851 36 37 38 39 40 36 H 0.000000 37 H 5.524447 0.000000 38 H 6.590573 2.205559 0.000000 39 H 8.304420 4.648919 2.447808 0.000000 40 H 6.525621 6.310320 4.944784 4.290253 0.000000 41 H 4.099295 4.782055 4.286275 4.943659 2.474105 42 H 2.673880 7.060784 8.459080 10.369242 8.874963 43 H 3.380086 6.114624 7.755268 9.875800 9.147306 41 42 43 41 H 0.000000 42 H 6.515695 0.000000 43 H 6.775984 1.779837 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): 0.3357463 0.0584789 0.0557240 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 2822.9048434935 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 = 2822.8696258053 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000002 0.000002 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 933. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1878 1835. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 933. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2962 851. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 2 cycles NFock= 2 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 -0.000000635 0.000000097 -0.000000459 2 9 -0.000001668 0.000001427 0.000000630 3 9 0.000000134 -0.000000197 -0.000000082 4 8 -0.000000915 0.000000256 -0.000000146 5 1 -0.000001265 0.000000321 -0.000000083 6 7 -0.000002995 -0.000000036 -0.000001045 7 7 -0.000000586 -0.000000166 -0.000000453 8 7 -0.000001969 -0.000000340 -0.000001047 9 7 0.000000448 -0.000000085 0.000000320 10 7 0.000003092 -0.000000353 0.000000792 11 6 -0.000001247 -0.000000646 -0.000000758 12 6 -0.000000359 -0.000000447 -0.000000705 13 6 -0.000000733 -0.000000482 -0.000000702 14 6 -0.000000418 -0.000000478 -0.000000584 15 6 -0.000000650 0.000000397 0.000000375 16 6 -0.000001280 0.000000607 0.000000192 17 6 -0.000001091 0.000001113 0.000000580 18 6 -0.000000690 0.000001092 0.000000606 19 6 -0.000000320 0.000000797 0.000000451 20 6 -0.000000014 0.000000585 0.000000439 21 6 -0.000000098 0.000000027 0.000000029 22 6 0.000000080 -0.000000502 -0.000000117 23 6 0.000000082 -0.000000092 0.000000035 24 6 0.000000575 -0.000000314 -0.000000205 25 6 0.000001096 -0.000000223 0.000000168 26 6 0.000001096 -0.000000193 0.000000257 27 6 0.000001657 -0.000000476 0.000000202 28 6 0.000002115 -0.000000272 0.000000538 29 6 0.000002179 -0.000000209 0.000000503 30 6 0.000001611 -0.000000186 0.000000442 31 6 0.000002676 -0.000000172 0.000000931 32 1 -0.000001724 -0.000000133 -0.000000705 33 1 -0.000001845 -0.000000423 -0.000001075 34 1 -0.000001480 0.000000746 -0.000000040 35 1 -0.000000712 0.000001448 0.000000963 36 1 0.000000401 -0.000000065 -0.000000007 37 1 -0.000000084 -0.000000086 -0.000000262 38 1 0.000000709 -0.000000277 0.000000007 39 1 0.000001616 -0.000000336 0.000000330 40 1 0.000002530 -0.000000136 0.000000797 41 1 0.000001618 -0.000000133 0.000000488 42 1 -0.000000229 -0.000000630 -0.000000629 43 1 -0.000000711 -0.000000826 -0.000000972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003092 RMS 0.000000913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000552 RMS 0.000000102 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 23 DE= 9.09D-13 DEPred=-2.18D-11 R=-4.18D-02 Trust test=-4.18D-02 RLast= 4.00D-05 DXMaxT set to 7.80D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00100 0.00525 0.00595 0.01024 0.01112 Eigenvalues --- 0.01276 0.01303 0.01521 0.01642 0.01838 Eigenvalues --- 0.01848 0.01876 0.01958 0.02081 0.02118 Eigenvalues --- 0.02123 0.02182 0.02188 0.02221 0.02225 Eigenvalues --- 0.02229 0.02239 0.02253 0.02258 0.02294 Eigenvalues --- 0.02307 0.02359 0.02446 0.02483 0.02519 Eigenvalues --- 0.02588 0.02812 0.03881 0.04666 0.05304 Eigenvalues --- 0.05580 0.06409 0.06866 0.06988 0.07686 Eigenvalues --- 0.08070 0.08204 0.09270 0.12261 0.12783 Eigenvalues --- 0.15468 0.15880 0.15932 0.15970 0.16001 Eigenvalues --- 0.16004 0.16012 0.16024 0.16057 0.16158 Eigenvalues --- 0.16195 0.17201 0.20699 0.21996 0.22047 Eigenvalues --- 0.22841 0.23054 0.23487 0.23583 0.23682 Eigenvalues --- 0.23983 0.24215 0.24657 0.24921 0.25015 Eigenvalues --- 0.25085 0.25518 0.25597 0.25893 0.26350 Eigenvalues --- 0.27708 0.29103 0.33409 0.33886 0.34907 Eigenvalues --- 0.35000 0.35447 0.35476 0.35798 0.35875 Eigenvalues --- 0.35878 0.35917 0.35954 0.36065 0.36117 Eigenvalues --- 0.36342 0.36453 0.36986 0.38336 0.40636 Eigenvalues --- 0.40886 0.41241 0.42062 0.42256 0.42962 Eigenvalues --- 0.44211 0.45217 0.45302 0.46157 0.46509 Eigenvalues --- 0.46906 0.47243 0.47339 0.47762 0.49405 Eigenvalues --- 0.50236 0.51994 0.52322 0.52574 0.53281 Eigenvalues --- 0.54285 0.54947 0.55462 0.55920 0.57063 Eigenvalues --- 0.61080 0.67273 1.28840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.89703106D-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= 9.97572915D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48830 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 -0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91841 0.00000 0.00000 0.00000 0.00000 2.91841 R19 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57459 R31 2.60928 -0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95892 A24 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A25 1.96296 0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 0.00000 0.00000 2.09286 A28 2.11817 -0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19256 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 -0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 -0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10601 -0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77751 0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29197 D8 0.00377 -0.00000 0.00000 -0.00001 -0.00001 0.00376 D9 3.13801 -0.00000 0.00000 -0.00001 -0.00001 3.13801 D10 -0.01235 0.00000 0.00000 0.00002 0.00002 -0.01233 D11 3.13179 0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01355 0.00000 0.00000 0.00001 0.00001 -0.01353 D13 -3.03366 0.00000 0.00000 0.00001 0.00001 -3.03365 D14 0.00605 0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00001 -0.00001 -3.12834 D16 0.01716 -0.00000 0.00000 -0.00002 -0.00002 0.01714 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00001 -0.00001 3.02372 D19 -0.12027 0.00000 0.00000 0.00000 0.00000 -0.12026 D20 1.74902 0.00000 0.00000 0.00000 0.00000 1.74902 D21 -0.35855 0.00000 0.00000 0.00000 0.00000 -0.35855 D22 -2.45076 0.00000 0.00000 0.00000 0.00000 -2.45076 D23 -1.24485 -0.00000 0.00000 -0.00001 -0.00001 -1.24486 D24 2.93076 -0.00000 0.00000 -0.00001 -0.00001 2.93076 D25 0.83855 -0.00000 0.00000 -0.00001 -0.00001 0.83855 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 0.00000 0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85800 -0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 0.00000 0.00000 -0.89022 D37 -2.98596 -0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06820 -0.00000 0.00000 -0.00000 -0.00000 -0.06820 D40 -3.11766 -0.00000 0.00000 -0.00000 -0.00000 -3.11766 D41 1.95646 -0.00000 0.00000 0.00000 0.00000 1.95646 D42 -1.09299 0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20339 0.00000 0.00000 -0.00000 -0.00000 -2.20339 D44 1.03034 0.00000 0.00000 0.00000 0.00000 1.03034 D45 0.09163 -0.00000 0.00000 -0.00001 -0.00001 0.09162 D46 -3.03114 -0.00000 0.00000 -0.00001 -0.00001 -3.03115 D47 -1.97012 -0.00000 0.00000 -0.00001 -0.00001 -1.97012 D48 1.19030 -0.00000 0.00000 -0.00001 -0.00001 1.19029 D49 2.21916 -0.00000 0.00000 -0.00001 -0.00001 2.21916 D50 -0.90361 -0.00000 0.00000 -0.00000 -0.00000 -0.90361 D51 -3.08135 0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00963 -0.00000 0.00000 -0.00000 -0.00000 -0.00963 D53 -0.02929 0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00153 0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 -0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06370 0.00000 0.00000 -0.00000 -0.00000 0.06370 D62 -3.13765 0.00000 0.00000 0.00000 0.00000 -3.13765 D63 -3.10149 0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10069 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04931 0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 -0.00000 -0.00000 0.09277 D72 -3.10669 -0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06736 D74 0.01637 -0.00000 0.00000 -0.00000 -0.00000 0.01636 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07506 -0.00000 0.00000 -0.00003 -0.00003 -3.07510 D80 0.06708 -0.00000 0.00000 -0.00003 -0.00003 0.06704 D81 0.07812 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0.00000 0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.789536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233480 5.334821 7.763218 2 9 0 -0.209848 7.357425 1.458805 3 9 0 3.035351 10.100016 4.839442 4 8 0 2.786674 5.893096 5.091422 5 1 0 1.841215 5.708164 5.039606 6 7 0 4.846989 6.242505 1.499970 7 7 0 4.806159 8.242566 2.548206 8 7 0 4.711672 7.233176 3.441773 9 7 0 1.918363 7.707937 8.768189 10 7 0 -0.159743 9.190521 15.909519 11 6 0 4.889049 7.595882 1.404009 12 6 0 4.725139 6.052935 2.797292 13 6 0 4.466978 7.507006 4.832568 14 6 0 2.978480 7.285981 5.179772 15 6 0 2.077001 8.054420 4.163782 16 6 0 1.283496 7.344912 3.263271 17 6 0 0.549898 8.049997 2.326570 18 6 0 0.525046 9.443435 2.307273 19 6 0 1.348600 10.127422 3.174023 20 6 0 2.124167 9.440043 4.058428 21 6 0 2.626793 7.812881 6.505993 22 6 0 2.252286 7.097364 7.625954 23 6 0 1.777293 5.495467 9.377442 24 6 0 1.657973 6.836584 9.749521 25 6 0 1.270653 7.320231 11.080430 26 6 0 1.068331 6.441357 12.147556 27 6 0 0.700252 6.918344 13.391483 28 6 0 0.530027 8.292022 13.583801 29 6 0 0.732330 9.179791 12.523095 30 6 0 1.099865 8.692676 11.283613 31 6 0 0.149389 8.788414 14.867574 32 1 0 4.989777 8.118173 0.467353 33 1 0 4.646988 5.111141 3.311750 34 1 0 1.269212 6.266388 3.229044 35 1 0 -0.182927 9.937100 1.649653 36 1 0 2.643767 8.886343 6.628798 37 1 0 1.608263 4.622605 9.985550 38 1 0 1.201630 5.377072 12.017766 39 1 0 0.545600 6.235920 14.214073 40 1 0 0.600024 10.240741 12.676310 41 1 0 1.258179 9.368515 10.456569 42 1 0 4.749524 8.536219 5.018578 43 1 0 5.061605 6.838395 5.451961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057366 0.000000 3 F 5.647881 5.429718 0.000000 4 O 2.784994 4.931461 4.221790 0.000000 5 H 2.776927 4.443991 4.555699 0.964768 0.000000 6 N 6.847087 5.178451 5.414287 4.155179 4.674315 7 N 6.501539 5.208704 3.440298 4.008276 4.628300 8 N 5.331049 5.307444 3.603097 2.867538 3.621913 9 N 2.596334 7.620974 4.733366 4.191209 4.231711 10 N 9.325029 14.566602 11.557786 11.686985 11.588169 11 C 7.252861 5.104764 4.637789 4.573453 5.105911 12 C 5.602185 5.277058 4.837833 3.007695 3.669313 13 C 4.277337 5.768653 2.961977 2.344170 3.189566 14 C 3.322084 4.900627 2.835111 1.408802 1.950006 15 C 4.514050 3.610039 2.357841 2.456719 2.515468 16 C 5.019209 2.342292 3.625453 2.776589 2.478983 17 C 6.305853 1.345320 4.085901 4.159302 3.809494 18 C 7.040370 2.368841 3.625550 5.046915 4.811465 19 C 6.694233 3.611595 2.370549 4.865592 4.822127 20 C 5.530848 4.067304 1.369600 3.753242 3.869069 21 C 2.806438 5.807588 2.859248 2.390010 2.682771 22 C 1.767981 6.645560 4.170583 2.856517 2.964466 23 C 1.685121 8.373794 6.586200 4.421191 4.343518 24 C 2.555758 8.514459 6.054423 4.884877 4.846670 25 C 3.984066 9.734933 7.056295 6.340603 6.278205 26 C 4.669519 10.803810 8.406157 7.283016 7.187341 27 C 6.044477 11.975386 9.418765 8.619473 8.515879 28 C 6.747294 12.183448 9.274120 9.108666 9.022129 29 C 6.300292 11.252877 8.073986 8.381674 8.323727 30 C 4.995343 10.001254 6.874158 7.001871 6.960211 31 C 8.169615 13.489694 10.517248 10.531443 10.437393 32 H 8.280934 5.347692 5.182919 5.584500 6.052031 33 H 5.068592 5.662866 5.460778 2.690623 3.348773 34 H 4.728252 2.551809 4.517669 2.431149 1.979124 35 H 8.024692 2.586864 4.534161 6.084263 5.785570 36 H 3.750808 6.099961 2.197301 3.368007 3.642862 37 H 2.415969 9.137294 7.649905 5.191848 5.069030 38 H 4.378090 10.835392 8.786186 7.124106 7.015227 39 H 6.728629 12.826743 10.440967 9.400144 9.280517 40 H 7.132650 11.610418 8.207747 9.011880 8.966831 41 H 4.947327 9.335916 5.936796 6.572643 6.563657 42 H 4.910446 6.217468 2.327218 3.293051 4.056673 43 H 3.949802 6.633469 3.888323 2.489757 3.437786 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971910 6.878473 6.033132 0.000000 10 N 15.536836 14.285780 13.527993 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941579 15.441600 12 C 1.316749 2.205242 1.344807 6.802105 14.340050 13 C 3.584631 2.423717 1.438460 4.693072 12.121866 14 C 4.256890 3.343742 2.455073 3.765452 11.340335 15 C 4.248737 3.177072 2.852583 4.620149 12.010666 16 C 4.125896 3.704896 3.434637 5.553284 12.861447 17 C 4.734479 4.266375 4.385343 6.594252 13.649209 18 C 5.438464 4.452871 4.868282 6.833501 13.621821 19 C 5.489423 3.987361 4.445065 6.121538 12.858684 20 C 4.917695 3.302697 3.456256 5.022390 12.071739 21 C 5.696984 4.538540 3.751296 2.372850 9.903988 22 C 6.707530 5.798041 4.855347 1.337537 8.877873 23 C 8.487383 7.959840 6.845610 2.299155 7.750714 24 C 8.864415 7.984160 7.019263 1.337936 6.840372 25 C 10.282844 9.281668 8.378381 2.432345 5.372534 26 C 11.299951 10.457687 9.470563 3.707681 4.818551 27 C 12.611910 11.669992 10.732537 4.845833 3.498983 28 C 12.994447 11.835206 11.021254 5.045666 2.586900 29 C 12.127133 10.815401 10.104202 4.203849 3.501968 30 C 10.759366 9.499818 8.756126 2.822588 4.820111 31 C 14.395900 13.181437 12.400892 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860347 16.313430 33 H 2.145351 3.227097 2.126999 6.630345 14.087221 34 H 3.973759 4.108383 3.581963 5.760346 13.091482 35 H 6.242795 5.345075 5.871967 7.749719 14.279416 36 H 6.176483 4.662791 4.143226 2.547910 9.699690 37 H 9.225968 8.868187 7.698522 3.331277 7.686684 38 H 11.165198 10.529779 9.450564 4.062805 5.616180 39 H 13.422012 12.580598 11.592805 5.805942 3.478752 40 H 12.606871 11.147321 10.546458 4.840095 3.483368 41 H 10.142592 8.740603 8.105162 2.458452 5.637096 42 H 4.201337 2.488409 2.045891 4.770860 11.964181 43 H 4.002422 3.235544 2.078259 4.651176 11.922898 11 12 13 14 15 11 C 0.000000 12 C 2.085375 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242959 3.201161 1.544354 0.000000 15 C 3.966638 3.589689 2.541441 1.560577 0.000000 16 C 4.064462 3.705569 3.552960 2.559184 1.394264 17 C 4.459323 4.652146 4.681707 3.823938 2.389019 18 C 4.824298 5.419999 5.066133 4.350311 2.790082 19 C 4.698555 5.305128 4.397912 3.841006 2.409882 20 C 4.253404 4.452867 3.134436 2.574345 1.390423 21 C 5.585260 4.610307 2.506031 1.469751 2.417967 22 C 6.775961 5.524655 3.588269 2.558660 3.596292 23 C 8.813081 7.231801 5.651246 4.719027 5.815523 24 C 8.981312 7.639051 5.702316 4.777897 5.732294 25 C 10.334500 9.063658 7.020482 6.142931 7.002089 26 C 11.461004 10.047415 8.136059 7.274068 8.207315 27 C 12.716313 11.365982 9.369620 8.529811 9.398754 28 C 12.955038 11.788183 9.628080 8.811058 9.549153 29 C 11.975858 10.968637 8.711488 7.909241 8.541236 30 C 10.638019 9.598358 7.372872 6.539484 7.214856 31 C 14.323201 13.195152 10.999315 10.203654 10.900715 32 H 1.077153 3.124717 4.438687 5.190834 4.706582 33 H 3.141975 1.075989 2.843494 3.317130 3.999210 34 H 4.266325 3.489327 3.786308 2.786845 2.173320 35 H 5.591653 6.363404 6.136605 5.429979 3.869445 36 H 5.831381 5.200072 2.907424 2.184689 2.662634 37 H 9.656437 7.964409 6.560887 5.662734 6.774219 38 H 11.453035 9.893889 8.174728 7.318421 8.343831 39 H 13.594587 12.159150 10.247219 9.414888 10.327656 40 H 12.347299 11.495620 9.162474 8.401532 8.912047 41 H 9.913339 9.037556 6.737284 5.927982 6.480469 42 H 3.737488 3.331878 1.083380 2.173862 2.846961 43 H 4.121830 2.788804 1.088242 2.147982 3.470732 16 17 18 19 20 16 C 0.000000 17 C 1.383012 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784702 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.541001 4.673040 4.970443 4.253576 2.981756 22 C 4.475806 5.647045 6.064304 5.460549 4.269872 23 C 6.406822 7.599139 8.194014 7.753786 6.631132 24 C 6.516907 7.602658 7.966572 7.359518 6.275658 25 C 7.817208 8.813746 9.057164 8.390332 7.384484 26 C 8.932705 9.965353 10.302369 9.705149 8.691426 27 C 10.153956 11.123648 11.369543 10.729167 9.772022 28 C 10.391249 11.259850 11.335160 10.601992 9.725840 29 C 9.455946 10.260548 10.221326 9.417162 8.582280 30 C 8.134867 8.996895 9.026003 8.239285 7.335601 31 C 11.748606 12.569107 12.582978 11.830899 11.007361 32 H 4.706549 4.813923 5.007538 4.961987 4.780678 33 H 4.037964 5.137470 6.063675 6.005115 5.065723 34 H 1.079162 2.124414 3.390734 3.862242 3.389825 35 H 3.387270 2.134574 1.085078 2.169217 3.372232 36 H 3.943744 4.857255 4.845091 3.892711 2.680180 37 H 7.259853 8.457371 9.130701 8.761697 7.655367 38 H 8.973309 10.074153 10.549254 10.039881 8.983867 39 H 11.031519 12.025125 12.331280 11.733342 10.765473 40 H 9.872095 10.579177 10.399916 9.532401 8.788175 41 H 7.472559 8.266622 8.182550 7.322540 6.456877 42 H 4.063701 5.012004 5.101023 4.183371 2.937905 43 H 4.395569 5.620636 6.103742 5.458306 4.164018 21 22 23 24 25 21 C 0.000000 22 C 1.380772 0.000000 23 C 3.786459 2.420620 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011415 4.719849 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414092 28 C 7.397389 6.315799 5.202869 4.253500 2.785637 29 C 6.454684 5.534325 4.955938 3.747019 2.414340 30 C 5.092268 4.153500 3.783456 2.471841 1.397876 31 C 8.775262 7.728058 6.605688 5.681543 4.213698 32 H 6.491692 7.731848 9.827936 9.944950 11.274129 33 H 4.645834 5.319026 6.721270 7.304537 8.753976 34 H 3.869504 4.581460 6.217335 6.556895 7.921795 35 H 5.999240 7.050570 9.126296 8.866227 9.894465 36 H 1.080597 2.085191 4.450153 3.861634 4.914792 37 H 4.829346 3.479496 1.077151 2.227080 2.930858 38 H 6.192244 4.832317 2.704942 2.735573 2.158525 39 H 8.138345 6.859896 5.045625 4.640085 3.394282 40 H 6.933621 6.173887 5.897975 4.612335 3.394990 41 H 4.460959 3.762812 4.053948 2.659028 2.141221 42 H 2.691024 3.886504 6.089337 5.901548 7.094168 43 H 2.826467 3.561682 5.291461 5.482129 6.803172 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434492 13.670141 13.854992 12.829412 11.508820 33 H 9.625369 10.974686 11.514443 10.804043 9.431865 34 H 8.922489 10.199212 10.576888 9.754770 8.413776 35 H 11.135162 12.155800 12.068076 10.938143 9.798333 36 H 6.238320 7.306448 7.293366 6.203422 4.907998 37 H 2.876397 4.206577 5.251155 5.289078 4.302199 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150801 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292283 9.440321 9.551274 8.536382 7.252251 43 H 7.806078 9.058907 9.422051 8.615433 7.289849 31 32 33 34 35 31 C 0.000000 32 H 15.206740 0.000000 33 H 12.933978 4.153353 0.000000 34 H 11.961186 4.989855 3.570827 0.000000 35 H 13.271900 5.609206 7.027127 4.251742 0.000000 36 H 8.608655 6.637563 5.409977 4.506871 5.821183 37 H 6.581523 10.688765 7.349294 6.961849 10.046860 38 H 4.567918 12.460968 9.366745 8.833859 11.410899 39 H 2.664446 14.569348 11.702442 11.008878 13.118465 40 H 2.667201 13.146629 11.418656 10.271033 11.058588 41 H 4.585073 10.736508 8.980963 7.865140 8.942138 42 H 10.873250 4.576695 3.828177 4.524062 6.135242 43 H 10.797509 5.146777 2.781334 4.432921 7.180852 36 37 38 39 40 36 H 0.000000 37 H 5.524447 0.000000 38 H 6.590578 2.205555 0.000000 39 H 8.304423 4.648919 2.447808 0.000000 40 H 6.525617 6.310324 4.944784 4.290253 0.000000 41 H 4.099290 4.782059 4.286276 4.943659 2.474105 42 H 2.673875 7.060787 8.459101 10.369257 8.874943 43 H 3.380085 6.114632 7.755299 9.875823 9.147288 41 42 43 41 H 0.000000 42 H 6.515670 0.000000 43 H 6.775962 1.779838 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): 0.3357466 0.0584789 0.0557241 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 2822.9052681877 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 = 2822.8700504917 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000028 -0.000017 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2004 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1988 754. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000319 -0.000000295 -0.000000465 2 9 -0.000001625 0.000001540 0.000000765 3 9 0.000000193 0.000000104 0.000000086 4 8 -0.000001195 0.000000104 -0.000000600 5 1 -0.000001112 0.000000316 -0.000000246 6 7 -0.000000951 -0.000000406 -0.000000682 7 7 -0.000001999 -0.000000186 -0.000000603 8 7 0.000000013 -0.000000374 -0.000000692 9 7 0.000000516 -0.000000102 0.000000086 10 7 0.000003042 -0.000000304 0.000000899 11 6 -0.000001619 -0.000000508 -0.000000618 12 6 -0.000003211 -0.000000263 -0.000001395 13 6 -0.000000265 -0.000000373 -0.000000697 14 6 -0.000000204 -0.000000329 -0.000000284 15 6 -0.000000938 0.000000584 -0.000000115 16 6 -0.000001148 0.000000717 0.000000416 17 6 -0.000001042 0.000000841 0.000000437 18 6 -0.000000635 0.000001327 0.000000734 19 6 -0.000000150 0.000000530 0.000000657 20 6 -0.000000298 0.000000313 0.000000028 21 6 -0.000000165 0.000000192 0.000000094 22 6 -0.000000023 0.000000053 -0.000000281 23 6 -0.000000156 -0.000000163 0.000000224 24 6 0.000000657 -0.000000173 -0.000000147 25 6 0.000001095 -0.000000299 0.000000338 26 6 0.000001079 -0.000000225 0.000000291 27 6 0.000001669 -0.000000329 0.000000252 28 6 0.000002053 -0.000000116 0.000000673 29 6 0.000002111 -0.000000305 0.000000607 30 6 0.000001586 -0.000000040 0.000000540 31 6 0.000002832 -0.000000371 0.000000492 32 1 -0.000001612 -0.000000146 -0.000000703 33 1 -0.000001900 -0.000000377 -0.000001026 34 1 -0.000001440 0.000000749 0.000000107 35 1 -0.000000718 0.000001411 0.000000988 36 1 0.000000433 -0.000000287 -0.000000003 37 1 -0.000000137 -0.000000247 -0.000000158 38 1 0.000000739 -0.000000302 0.000000005 39 1 0.000001645 -0.000000333 0.000000297 40 1 0.000002521 -0.000000206 0.000000758 41 1 0.000001596 -0.000000147 0.000000455 42 1 -0.000000200 -0.000000755 -0.000000607 43 1 -0.000000719 -0.000000819 -0.000000907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003211 RMS 0.000000921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000730 RMS 0.000000132 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 24 DE= 3.46D-11 DEPred=-2.79D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00101 0.00522 0.00595 0.01021 0.01099 Eigenvalues --- 0.01264 0.01295 0.01527 0.01638 0.01839 Eigenvalues --- 0.01853 0.01879 0.01942 0.02081 0.02118 Eigenvalues --- 0.02123 0.02182 0.02188 0.02220 0.02223 Eigenvalues --- 0.02225 0.02232 0.02253 0.02258 0.02296 Eigenvalues --- 0.02333 0.02366 0.02447 0.02488 0.02517 Eigenvalues --- 0.02601 0.02908 0.03862 0.04748 0.05309 Eigenvalues --- 0.05577 0.06421 0.06817 0.06936 0.07710 Eigenvalues --- 0.08036 0.08211 0.09279 0.12262 0.12784 Eigenvalues --- 0.15449 0.15897 0.15921 0.15969 0.16001 Eigenvalues --- 0.16002 0.16011 0.16027 0.16041 0.16142 Eigenvalues --- 0.16204 0.17214 0.20558 0.21971 0.22046 Eigenvalues --- 0.22948 0.23180 0.23466 0.23498 0.23667 Eigenvalues --- 0.23969 0.24228 0.24622 0.24924 0.25021 Eigenvalues --- 0.25081 0.25417 0.25617 0.25887 0.26384 Eigenvalues --- 0.27761 0.29070 0.33300 0.33685 0.34903 Eigenvalues --- 0.34988 0.35437 0.35470 0.35801 0.35869 Eigenvalues --- 0.35876 0.35911 0.35956 0.36073 0.36146 Eigenvalues --- 0.36340 0.36445 0.36992 0.38442 0.40648 Eigenvalues --- 0.40831 0.41277 0.42080 0.42263 0.42963 Eigenvalues --- 0.44141 0.45159 0.45341 0.46161 0.46446 Eigenvalues --- 0.46860 0.47242 0.47348 0.47729 0.49472 Eigenvalues --- 0.50235 0.51895 0.52318 0.52579 0.53252 Eigenvalues --- 0.54331 0.54998 0.55483 0.55918 0.57076 Eigenvalues --- 0.61032 0.67237 1.28816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-3.12330983D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01179346D-03 Quartic linear search produced a step of -0.77660. Iteration 1 RMS(Cart)= 0.00008188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 -0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 -0.00000 0.00000 -0.00000 2.54229 R4 2.58817 0.00000 0.00000 -0.00000 0.00000 2.58817 R5 1.82315 -0.00000 -0.00000 0.00000 -0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 0.00000 2.56516 R8 2.48830 -0.00000 -0.00000 0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 -0.00000 0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 0.00000 2.54132 R12 2.71830 -0.00000 -0.00000 0.00000 -0.00000 2.71830 R13 2.52758 0.00000 -0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 -0.00000 0.00000 2.18988 R16 2.03552 -0.00000 -0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 -0.00000 -0.00000 -0.00000 2.03332 R18 2.91841 -0.00000 -0.00000 -0.00000 -0.00000 2.91841 R19 2.04729 -0.00000 -0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 -0.00000 0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 -0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 -0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 -0.00000 -0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 -0.00000 0.00000 -0.00000 2.05050 R30 2.57459 -0.00000 -0.00000 0.00000 -0.00000 2.57458 R31 2.60928 0.00000 -0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R33 2.63972 -0.00000 -0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 -0.00000 0.00000 2.03552 R35 2.77426 0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 0.00000 -0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 0.00000 -0.00000 0.00000 0.00000 2.64086 R41 2.04079 -0.00000 -0.00000 0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 -0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 -0.00000 0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 -0.00000 0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 -0.00000 0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 0.00000 -0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 -0.00000 0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 -0.00000 0.00000 -0.00000 1.91553 A6 2.10484 0.00000 -0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 -0.00000 0.00000 2.25509 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 -0.00000 0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 0.00000 0.00000 -0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 -0.00000 -0.00000 0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 -0.00000 0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 0.00000 1.91814 A18 1.92701 0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 0.00000 -0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 -0.00000 0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 -0.00000 0.00000 0.00000 1.83240 A22 1.94697 -0.00000 -0.00000 0.00000 -0.00000 1.94697 A23 1.95892 0.00000 0.00000 -0.00000 0.00000 1.95892 A24 1.91763 0.00000 -0.00000 0.00000 0.00000 1.91763 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09286 -0.00000 -0.00000 0.00000 -0.00000 2.09285 A28 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 0.00000 0.00000 -0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 -0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 -0.00000 0.00000 2.06459 A34 2.08940 -0.00000 -0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 -0.00000 -0.00000 0.00000 -0.00000 2.12766 A36 2.06811 -0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 0.00000 -0.00000 0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 0.00000 0.00000 -0.00000 0.00000 2.04831 A41 2.10108 -0.00000 -0.00000 0.00000 -0.00000 2.10108 A42 2.13254 -0.00000 -0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 -0.00000 0.00000 2.22816 A44 2.04308 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0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 -0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 -0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 0.00000 2.09261 A69 2.10156 -0.00000 -0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 -0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 -0.00000 0.00000 -0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 -0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 0.00000 0.00000 -0.00000 0.00000 -0.00431 D2 3.08384 -0.00000 -0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D4 3.13364 -0.00000 -0.00000 -0.00001 -0.00001 3.13363 D5 -2.85364 0.00000 0.00000 0.00001 0.00001 -2.85364 D6 -0.77750 0.00000 -0.00000 0.00001 0.00001 -0.77750 D7 1.29197 -0.00000 -0.00000 0.00001 0.00000 1.29198 D8 0.00376 0.00000 0.00001 -0.00000 0.00000 0.00376 D9 3.13801 0.00000 0.00000 -0.00000 0.00000 3.13801 D10 -0.01233 -0.00000 -0.00001 0.00001 -0.00001 -0.01234 D11 3.13179 0.00000 0.00000 0.00000 0.00000 3.13179 D12 -0.01353 -0.00000 -0.00001 0.00000 -0.00001 -0.01354 D13 -3.03365 -0.00000 -0.00001 0.00000 -0.00001 -3.03366 D14 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D15 -3.12834 0.00000 0.00001 -0.00000 0.00000 -3.12833 D16 0.01714 0.00000 0.00002 -0.00001 0.00001 0.01715 D17 -3.12684 0.00000 0.00000 -0.00000 0.00000 -3.12684 D18 3.02372 0.00000 0.00001 -0.00000 0.00001 3.02373 D19 -0.12026 -0.00000 -0.00000 0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 -0.00000 0.00000 0.00000 1.74902 D21 -0.35855 -0.00000 -0.00000 0.00000 0.00000 -0.35855 D22 -2.45076 -0.00000 -0.00000 0.00000 0.00000 -2.45076 D23 -1.24486 0.00000 0.00001 -0.00000 0.00000 -1.24485 D24 2.93076 0.00000 0.00001 -0.00000 0.00000 2.93076 D25 0.83855 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-2.20339 0.00000 0.00000 0.00000 0.00000 -2.20339 D44 1.03034 -0.00000 -0.00000 0.00000 -0.00000 1.03034 D45 0.09162 0.00000 0.00001 -0.00001 -0.00000 0.09162 D46 -3.03115 0.00000 0.00000 -0.00001 -0.00000 -3.03115 D47 -1.97012 0.00000 0.00000 -0.00001 -0.00000 -1.97013 D48 1.19029 0.00000 0.00000 -0.00001 -0.00000 1.19029 D49 2.21916 -0.00000 0.00000 -0.00001 -0.00000 2.21915 D50 -0.90361 -0.00000 0.00000 -0.00001 -0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00963 -0.00000 0.00000 -0.00000 -0.00000 -0.00963 D53 -0.02929 0.00000 0.00000 -0.00000 0.00000 -0.02929 D54 3.04243 0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 -0.00000 -0.00000 0.00000 -0.00000 0.04918 D56 3.13714 0.00000 -0.00000 0.00000 0.00000 3.13714 D57 -3.00152 -0.00000 -0.00000 0.00000 -0.00000 -3.00153 D58 0.08644 0.00000 -0.00000 0.00000 -0.00000 0.08644 D59 3.13805 0.00000 0.00000 -0.00000 0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06370 0.00000 0.00000 0.00000 0.00000 0.06371 D62 -3.13765 -0.00000 -0.00000 0.00000 0.00000 -3.13765 D63 -3.10149 -0.00000 -0.00000 0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 -0.00000 0.00000 -0.00000 0.09958 D65 0.10070 0.00000 -0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 -0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 0.00000 -0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 -0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 0.00000 -0.04931 D71 0.09277 0.00000 0.00000 -0.00000 0.00000 0.09277 D72 -3.10669 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06736 0.00000 0.00000 -0.00000 -0.00000 -3.06736 D74 0.01636 0.00000 0.00000 -0.00000 -0.00000 0.01636 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 -0.00000 -0.00000 -0.00000 3.13564 D77 -3.12824 0.00000 0.00000 0.00001 0.00002 -3.12823 D78 0.00234 0.00000 0.00000 0.00001 0.00001 0.00235 D79 -3.07510 0.00000 0.00003 0.00011 0.00014 -3.07496 D80 0.06704 0.00000 0.00003 0.00011 0.00014 0.06718 D81 0.07809 0.00000 0.00003 0.00012 0.00015 0.07823 D82 -3.06296 0.00000 0.00003 0.00012 0.00014 -3.06281 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00894 0.00000 0.00000 0.00001 0.00001 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00001 0.00001 -3.13318 D87 3.13862 -0.00000 -0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 -0.00000 -0.00000 -0.00000 -0.00244 D90 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 -0.00000 -0.00001 -0.00001 3.13501 D94 -0.00474 -0.00000 -0.00000 -0.00001 -0.00001 -0.00475 D95 -0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 -0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 -0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 -0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 -0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 -0.00000 0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000496 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-2.838748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233435 5.334819 7.763208 2 9 0 -0.209850 7.357491 1.458807 3 9 0 3.035397 10.100014 4.839454 4 8 0 2.786648 5.893096 5.091414 5 1 0 1.841186 5.708181 5.039592 6 7 0 4.846979 6.242470 1.499970 7 7 0 4.806175 8.242531 2.548206 8 7 0 4.711671 7.233143 3.441772 9 7 0 1.918368 7.707939 8.768189 10 7 0 -0.159741 9.190512 15.909522 11 6 0 4.889060 7.595846 1.404009 12 6 0 4.725114 6.052902 2.797290 13 6 0 4.466982 7.506977 4.832567 14 6 0 2.978480 7.285976 5.179772 15 6 0 2.077014 8.054436 4.163785 16 6 0 1.283496 7.344945 3.263272 17 6 0 0.549909 8.050046 2.326574 18 6 0 0.525081 9.443485 2.307283 19 6 0 1.348646 10.127455 3.174035 20 6 0 2.124202 9.440059 4.058437 21 6 0 2.626802 7.812877 6.505994 22 6 0 2.252278 7.097363 7.625952 23 6 0 1.777250 5.495469 9.377432 24 6 0 1.657962 6.836586 9.749517 25 6 0 1.270647 7.320232 11.080428 26 6 0 1.068471 6.441369 12.147589 27 6 0 0.700393 6.918354 13.391518 28 6 0 0.530025 8.292019 13.583801 29 6 0 0.732186 9.179778 12.523060 30 6 0 1.099720 8.692665 11.283576 31 6 0 0.149390 8.788408 14.867575 32 1 0 4.989802 8.118136 0.467354 33 1 0 4.646944 5.111109 3.311748 34 1 0 1.269194 6.266421 3.229040 35 1 0 -0.182885 9.937164 1.649666 36 1 0 2.643797 8.886338 6.628803 37 1 0 1.608190 4.622609 9.985536 38 1 0 1.201893 5.377095 12.017827 39 1 0 0.545856 6.235938 14.214137 40 1 0 0.599769 10.240717 12.676248 41 1 0 1.257924 9.368496 10.456504 42 1 0 4.749545 8.536185 5.018578 43 1 0 5.061597 6.838356 5.451961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057359 0.000000 3 F 5.647881 5.429718 0.000000 4 O 2.784995 4.931459 4.221791 0.000000 5 H 2.776931 4.443984 4.555699 0.964768 0.000000 6 N 6.847087 5.178464 5.414299 4.155177 4.674311 7 N 6.501541 5.208703 3.440308 4.008272 4.628293 8 N 5.331049 5.307446 3.603104 2.867535 3.621908 9 N 2.596334 7.620970 4.733364 4.191210 4.231716 10 N 9.325025 14.566593 11.557790 11.686985 11.588172 11 C 7.252861 5.104773 4.637802 4.573451 5.105906 12 C 5.602182 5.277060 4.837840 3.007689 3.669304 13 C 4.277342 5.768653 2.961980 2.344170 3.189565 14 C 3.322085 4.900626 2.835113 1.408802 1.950006 15 C 4.514048 3.610039 2.357842 2.456719 2.515465 16 C 5.019205 2.342292 3.625454 2.776587 2.478977 17 C 6.305848 1.345320 4.085901 4.159300 3.809488 18 C 7.040365 2.368840 3.625550 5.046914 4.811460 19 C 6.694230 3.611595 2.370549 4.865592 4.822123 20 C 5.530846 4.067304 1.369600 3.753242 3.869066 21 C 2.806438 5.807587 2.859248 2.390010 2.682773 22 C 1.767981 6.645556 4.170582 2.856517 2.964470 23 C 1.685121 8.373787 6.586199 4.421192 4.343523 24 C 2.555758 8.514454 6.054421 4.884878 4.846676 25 C 3.984065 9.734929 7.056294 6.340604 6.278210 26 C 4.669517 10.803862 8.406148 7.283017 7.187369 27 C 6.044475 11.975432 9.418758 8.619474 8.515903 28 C 6.747291 12.183440 9.274122 9.108666 9.022132 29 C 6.300289 11.252815 8.073996 8.381673 8.323710 30 C 4.995341 10.001187 6.874168 7.001870 6.960190 31 C 8.169612 13.489686 10.517251 10.531443 10.437396 32 H 8.280936 5.347705 5.182933 5.584498 6.052026 33 H 5.068587 5.662868 5.460783 2.690617 3.348764 34 H 4.728247 2.551809 4.517670 2.431147 1.979117 35 H 8.024686 2.586864 4.534161 6.084262 5.785565 36 H 3.750808 6.099962 2.197301 3.368007 3.642864 37 H 2.415971 9.137283 7.649905 5.191852 5.069035 38 H 4.378087 10.835492 8.786168 7.124107 7.015275 39 H 6.728627 12.826823 10.440957 9.400147 9.280554 40 H 7.132648 11.610316 8.207766 9.011878 8.966800 41 H 4.947324 9.335794 5.936816 6.572640 6.563615 42 H 4.910453 6.217466 2.327219 3.293052 4.056673 43 H 3.949808 6.633470 3.888324 2.489759 3.437788 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971912 6.878475 6.033133 0.000000 10 N 15.536840 14.285789 13.527998 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941582 15.441608 12 C 1.316749 2.205242 1.344807 6.802103 14.340050 13 C 3.584631 2.423716 1.438460 4.693073 12.121872 14 C 4.256893 3.343741 2.455073 3.765452 11.340337 15 C 4.248746 3.177074 2.852585 4.620148 12.010665 16 C 4.125905 3.704895 3.434638 5.553282 12.861443 17 C 4.734492 4.266376 4.385346 6.594250 13.649204 18 C 5.438479 4.452876 4.868287 6.833497 13.621817 19 C 5.489439 3.987368 4.445071 6.121536 12.858683 20 C 4.917707 3.302703 3.456262 5.022387 12.071740 21 C 5.696986 4.538542 3.751297 2.372850 9.903991 22 C 6.707531 5.798043 4.855348 1.337537 8.877874 23 C 8.487383 7.959841 6.845611 2.299156 7.750708 24 C 8.864414 7.984161 7.019262 1.337936 6.840371 25 C 10.282845 9.281670 8.378382 2.432346 5.372533 26 C 11.299933 10.457666 9.470536 3.707677 4.818551 27 C 12.611896 11.669975 10.732515 4.845831 3.498983 28 C 12.994449 11.835213 11.021257 5.045667 2.586899 29 C 12.127152 10.815430 10.104230 4.203854 3.501967 30 C 10.759385 9.499849 8.756157 2.822595 4.820111 31 C 14.395903 13.181445 12.400896 6.441988 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313441 33 H 2.145351 3.227097 2.126999 6.630340 14.087217 34 H 3.973764 4.108379 3.581961 5.760345 13.091478 35 H 6.242812 5.345080 5.871972 7.749715 14.279409 36 H 6.176487 4.662794 4.143226 2.547910 9.699695 37 H 9.225971 8.868192 7.698527 3.331277 7.686673 38 H 11.165162 10.529734 9.450511 4.062797 5.616181 39 H 13.421987 12.580568 11.592768 5.805938 3.478751 40 H 12.606902 11.147369 10.546505 4.840102 3.483368 41 H 10.142626 8.740656 8.105218 2.458464 5.637097 42 H 4.201336 2.488409 2.045891 4.770864 11.964192 43 H 4.002421 3.235544 2.078259 4.651176 11.922902 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201159 1.544354 0.000000 15 C 3.966645 3.589691 2.541442 1.560577 0.000000 16 C 4.064468 3.705570 3.552959 2.559183 1.394264 17 C 4.459333 4.652149 4.681707 3.823938 2.389019 18 C 4.824313 5.420004 5.066134 4.350311 2.790082 19 C 4.698571 5.305134 4.397914 3.841007 2.409882 20 C 4.253416 4.452872 3.134438 2.574346 1.390423 21 C 5.585264 4.610305 2.506032 1.469752 2.417966 22 C 6.775963 5.524653 3.588271 2.558660 3.596290 23 C 8.813083 7.231798 5.651249 4.719028 5.815521 24 C 8.981313 7.639048 5.702317 4.777897 5.732292 25 C 10.334503 9.063655 7.020483 6.142932 7.002087 26 C 11.460988 10.047390 8.136027 7.274062 8.207330 27 C 12.716301 11.365960 9.369595 8.529807 9.398767 28 C 12.955044 11.788182 9.628084 8.811059 9.549152 29 C 11.975881 10.968656 8.711523 7.909248 8.541219 30 C 10.638043 9.598379 7.372911 6.539491 7.214836 31 C 14.323208 13.195152 10.999321 10.203656 10.900714 32 H 1.077153 3.124717 4.438687 5.190837 4.706591 33 H 3.141975 1.075988 2.843495 3.317127 3.999211 34 H 4.266326 3.489324 3.786307 2.786845 2.173320 35 H 5.591668 6.363410 6.136606 5.429979 3.869445 36 H 5.831385 5.200071 2.907423 2.184689 2.662634 37 H 9.656441 7.964410 6.560896 5.662737 6.774217 38 H 11.452999 9.893842 8.174666 7.318408 8.343858 39 H 13.594563 12.159115 10.247176 9.414882 10.327679 40 H 12.347337 11.495654 9.162532 8.401543 8.912020 41 H 9.913380 9.037596 6.737357 5.927994 6.480430 42 H 3.737487 3.331878 1.083380 2.173862 2.846959 43 H 4.121829 2.788805 1.088242 2.147982 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383012 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784702 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.541000 4.673039 4.970442 4.253575 2.981755 22 C 4.475803 5.647041 6.064300 5.460546 4.269870 23 C 6.406818 7.599134 8.194009 7.753782 6.631130 24 C 6.516904 7.602655 7.966568 7.359515 6.275655 25 C 7.817205 8.813742 9.057160 8.390329 7.384482 26 C 8.932737 9.965395 10.302408 9.705174 8.691438 27 C 10.153983 11.123685 11.369578 10.729190 9.772033 28 C 10.391246 11.259845 11.335156 10.601990 9.725839 29 C 9.455910 10.260499 10.221279 9.417132 8.582266 30 C 8.134827 8.996841 9.025951 8.239250 7.335584 31 C 11.748602 12.569102 12.582974 11.830898 11.007362 32 H 4.706557 4.813936 5.007557 4.962006 4.780692 33 H 4.037965 5.137472 6.063678 6.005120 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389825 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943744 4.857255 4.845092 3.892712 2.680181 37 H 7.259847 8.457363 9.130692 8.761691 7.655364 38 H 8.973368 10.074232 10.549326 10.039926 8.983887 39 H 11.031566 12.025189 12.331341 11.733380 10.765492 40 H 9.872036 10.579096 10.399836 9.532350 8.788152 41 H 7.472483 8.266521 8.182450 7.322472 6.456843 42 H 4.063698 5.012001 5.101021 4.183370 2.937905 43 H 4.395570 5.620637 6.103743 5.458307 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380772 0.000000 23 C 3.786460 2.420620 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546881 1.468076 0.000000 26 C 6.011408 4.719845 3.011788 2.500889 1.397179 27 C 7.205669 5.973454 4.392847 3.766669 2.414091 28 C 7.397391 6.315799 5.202864 4.253499 2.785636 29 C 6.454693 5.534329 4.955932 3.747018 2.414340 30 C 5.092278 4.153504 3.783450 2.471841 1.397876 31 C 8.775264 7.728058 6.605683 5.681542 4.213697 32 H 6.491697 7.731852 9.827938 9.944953 11.274134 33 H 4.645831 5.319022 6.721265 7.304531 8.753970 34 H 3.869503 4.581457 6.217332 6.556893 7.921793 35 H 5.999239 7.050566 9.126290 8.866222 9.894461 36 H 1.080597 2.085191 4.450153 3.861633 4.914793 37 H 4.829347 3.479497 1.077151 2.227078 2.930852 38 H 6.192229 4.832308 2.704946 2.735570 2.158525 39 H 8.138337 6.859892 5.045625 4.640084 3.394282 40 H 6.933635 6.173893 5.897968 4.612335 3.394989 41 H 4.460976 3.762820 4.053941 2.659028 2.141221 42 H 2.691026 3.886508 6.089344 5.901552 7.094173 43 H 2.826466 3.561684 5.291465 5.482128 6.803172 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784412 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434480 13.670133 13.855000 12.829436 11.508844 33 H 9.625339 10.974661 11.514438 10.804058 9.431882 34 H 8.922523 10.199241 10.576884 9.754734 8.413735 35 H 11.135209 12.155842 12.068070 10.938084 9.798269 36 H 6.238311 7.306442 7.293369 6.203436 4.908013 37 H 2.876397 4.206573 5.251144 5.289064 4.302186 38 H 1.080425 2.124620 3.376457 3.864749 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863996 40 H 3.864481 3.399976 2.150801 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140717 1.079733 42 H 8.292247 9.440294 9.551283 8.536430 7.252304 43 H 7.806030 9.058867 9.422054 8.615480 7.289902 31 32 33 34 35 31 C 0.000000 32 H 15.206750 0.000000 33 H 12.933974 4.153353 0.000000 34 H 11.961182 4.989858 3.570824 0.000000 35 H 13.271894 5.609226 7.027132 4.251742 0.000000 36 H 8.608660 6.637570 5.409974 4.506871 5.821183 37 H 6.581511 10.688770 7.349293 6.961844 10.046849 38 H 4.567919 12.460938 9.366693 8.833923 11.410986 39 H 2.664446 14.569330 11.702404 11.008928 13.118539 40 H 2.667201 13.146666 11.418685 10.270973 11.058490 41 H 4.585074 10.736547 8.981000 7.865064 8.942020 42 H 10.873261 4.576694 3.828178 4.524059 6.135241 43 H 10.797513 5.146775 2.781336 4.432923 7.180853 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590558 2.205569 0.000000 39 H 8.304412 4.648919 2.447810 0.000000 40 H 6.525640 6.310308 4.944785 4.290253 0.000000 41 H 4.099319 4.782044 4.286275 4.943659 2.474106 42 H 2.673875 7.060798 8.459029 10.369207 8.875020 43 H 3.380081 6.114643 7.755205 9.875756 9.147366 41 42 43 41 H 0.000000 42 H 6.515766 0.000000 43 H 6.776061 1.779838 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): 0.3357465 0.0584790 0.0557240 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 2822.9050464649 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 = 2822.8698287799 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000094 0.000052 -0.000027 Rot= 1.000000 -0.000001 0.000000 0.000004 Ang= -0.00 deg. B after Tr= -0.000120 0.000068 -0.000036 Rot= 1.000000 -0.000001 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3309 2650. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 625. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2480 1690. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000395 -0.000000142 -0.000000329 2 9 -0.000001650 0.000001465 0.000000672 3 9 0.000000244 -0.000000023 0.000000039 4 8 -0.000001109 0.000000116 -0.000000430 5 1 -0.000001152 0.000000314 -0.000000174 6 7 -0.000001817 -0.000000244 -0.000000877 7 7 -0.000001143 -0.000000282 -0.000000575 8 7 -0.000001049 -0.000000361 -0.000000801 9 7 0.000000440 -0.000000089 0.000000132 10 7 0.000003073 -0.000000306 0.000000875 11 6 -0.000001626 -0.000000426 -0.000000775 12 6 -0.000001851 -0.000000346 -0.000001015 13 6 -0.000000536 -0.000000413 -0.000000683 14 6 -0.000000434 -0.000000295 -0.000000354 15 6 -0.000000765 0.000000449 0.000000051 16 6 -0.000001136 0.000000697 0.000000315 17 6 -0.000001084 0.000001030 0.000000530 18 6 -0.000000698 0.000001162 0.000000672 19 6 -0.000000246 0.000000742 0.000000546 20 6 -0.000000177 0.000000294 0.000000211 21 6 -0.000000110 0.000000117 0.000000003 22 6 -0.000000040 -0.000000182 -0.000000215 23 6 -0.000000011 -0.000000142 0.000000054 24 6 0.000000627 -0.000000220 -0.000000080 25 6 0.000001112 -0.000000258 0.000000259 26 6 0.000001007 -0.000000241 0.000000203 27 6 0.000001639 -0.000000357 0.000000273 28 6 0.000002090 -0.000000178 0.000000620 29 6 0.000002138 -0.000000243 0.000000602 30 6 0.000001705 -0.000000113 0.000000501 31 6 0.000002756 -0.000000330 0.000000629 32 1 -0.000001651 -0.000000145 -0.000000725 33 1 -0.000001862 -0.000000387 -0.000001038 34 1 -0.000001461 0.000000753 0.000000071 35 1 -0.000000709 0.000001418 0.000000989 36 1 0.000000412 -0.000000190 0.000000014 37 1 -0.000000095 -0.000000190 -0.000000208 38 1 0.000000692 -0.000000289 0.000000008 39 1 0.000001630 -0.000000338 0.000000295 40 1 0.000002540 -0.000000184 0.000000768 41 1 0.000001614 -0.000000134 0.000000476 42 1 -0.000000213 -0.000000677 -0.000000590 43 1 -0.000000701 -0.000000832 -0.000000940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003073 RMS 0.000000891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000046 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 25 DE= -2.05D-11 DEPred=-2.84D-11 R= 7.21D-01 Trust test= 7.21D-01 RLast= 2.88D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00527 0.00603 0.01009 0.01104 Eigenvalues --- 0.01263 0.01284 0.01526 0.01637 0.01838 Eigenvalues --- 0.01844 0.01878 0.01956 0.02081 0.02118 Eigenvalues --- 0.02123 0.02182 0.02187 0.02218 0.02222 Eigenvalues --- 0.02226 0.02232 0.02253 0.02258 0.02297 Eigenvalues --- 0.02328 0.02364 0.02447 0.02486 0.02516 Eigenvalues --- 0.02598 0.02903 0.03867 0.04681 0.05311 Eigenvalues --- 0.05575 0.06420 0.06823 0.06927 0.07688 Eigenvalues --- 0.08012 0.08206 0.09276 0.12249 0.12786 Eigenvalues --- 0.15389 0.15898 0.15908 0.15968 0.16000 Eigenvalues --- 0.16001 0.16010 0.16025 0.16038 0.16141 Eigenvalues --- 0.16212 0.17215 0.20458 0.21981 0.22045 Eigenvalues --- 0.22909 0.23112 0.23422 0.23498 0.23667 Eigenvalues --- 0.23967 0.24241 0.24602 0.24922 0.25023 Eigenvalues --- 0.25092 0.25365 0.25635 0.25892 0.26385 Eigenvalues --- 0.27756 0.29104 0.33211 0.33648 0.34852 Eigenvalues --- 0.34952 0.35444 0.35470 0.35800 0.35867 Eigenvalues --- 0.35876 0.35909 0.35955 0.36075 0.36142 Eigenvalues --- 0.36345 0.36443 0.36979 0.38436 0.40660 Eigenvalues --- 0.40848 0.41291 0.42093 0.42268 0.42964 Eigenvalues --- 0.44077 0.45151 0.45369 0.46166 0.46429 Eigenvalues --- 0.46873 0.47241 0.47355 0.47732 0.49509 Eigenvalues --- 0.50233 0.51904 0.52320 0.52578 0.53204 Eigenvalues --- 0.54321 0.55118 0.55429 0.55939 0.57048 Eigenvalues --- 0.60925 0.66939 1.28809 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.98342322D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31720 0.68280 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 -0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 -0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 -0.00000 0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 -0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 -0.00000 -0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 -0.00000 0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 -0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 0.00000 -0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 0.00000 2.03332 R18 2.91841 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 -0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 -0.00000 -0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 -0.00000 0.00000 -0.00000 2.94906 R22 2.77743 0.00000 -0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 -0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 -0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 -0.00000 0.00000 0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 0.00000 2.63972 R34 2.03552 -0.00000 -0.00000 0.00000 0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 -0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 -0.00000 0.00000 -0.00000 2.04171 R40 2.64086 0.00000 -0.00000 0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 0.00000 2.04079 R42 2.64167 -0.00000 -0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 -0.00000 0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 -0.00000 0.00000 1.55301 A2 1.90320 0.00000 -0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 -0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 -0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 0.00000 -0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 -0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 -0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 -0.00000 -0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 -0.00000 -0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 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0.00000 0.00000 3.13565 D77 -3.12823 -0.00000 -0.00001 0.00000 -0.00001 -3.12824 D78 0.00235 -0.00000 -0.00001 -0.00000 -0.00001 0.00234 D79 -3.07496 -0.00000 -0.00010 -0.00000 -0.00010 -3.07505 D80 0.06718 -0.00000 -0.00009 -0.00000 -0.00010 0.06709 D81 0.07823 -0.00000 -0.00010 -0.00000 -0.00010 0.07813 D82 -3.06281 -0.00000 -0.00010 -0.00000 -0.00010 -3.06291 D83 -3.13840 0.00000 -0.00000 0.00000 -0.00000 -3.13840 D84 0.00895 -0.00000 -0.00001 0.00000 -0.00001 0.00895 D85 0.00265 0.00000 -0.00000 -0.00000 -0.00000 0.00265 D86 -3.13318 -0.00000 -0.00001 -0.00000 -0.00001 -3.13319 D87 3.13862 0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 -0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 -0.00000 0.00000 -0.00000 -3.14069 D93 3.13501 0.00000 0.00001 0.00000 0.00001 3.13502 D94 -0.00475 0.00000 0.00001 0.00000 0.00001 -0.00474 D95 -0.00102 0.00000 0.00000 -0.00000 0.00000 -0.00102 D96 3.14128 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 -0.00000 0.00000 -0.00214 D99 0.00123 0.00000 -0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 -0.00000 0.00000 -0.00000 0.00052 D104 3.14073 0.00000 -0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 -0.00000 0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000329 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-4.222256D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233480 5.334818 7.763218 2 9 0 -0.209860 7.357454 1.458818 3 9 0 3.035370 10.100017 4.839448 4 8 0 2.786666 5.893096 5.091414 5 1 0 1.841206 5.708171 5.039597 6 7 0 4.846997 6.242488 1.499968 7 7 0 4.806161 8.242551 2.548201 8 7 0 4.711670 7.233162 3.441769 9 7 0 1.918366 7.707936 8.768188 10 7 0 -0.159755 9.190520 15.909514 11 6 0 4.889059 7.595865 1.404006 12 6 0 4.725124 6.052921 2.797288 13 6 0 4.466981 7.506994 4.832564 14 6 0 2.978483 7.285979 5.179771 15 6 0 2.077006 8.054428 4.163785 16 6 0 1.283493 7.344927 3.263276 17 6 0 0.549895 8.050018 2.326579 18 6 0 0.525052 9.443457 2.307286 19 6 0 1.348614 10.127436 3.174034 20 6 0 2.124180 9.440051 4.058434 21 6 0 2.626799 7.812878 6.505993 22 6 0 2.252288 7.097362 7.625953 23 6 0 1.777290 5.495466 9.377442 24 6 0 1.657974 6.836583 9.749520 25 6 0 1.270652 7.320231 11.080428 26 6 0 1.068378 6.441362 12.147566 27 6 0 0.700296 6.918349 13.391493 28 6 0 0.530021 8.292022 13.583797 29 6 0 0.732278 9.179787 12.523079 30 6 0 1.099816 8.692672 11.283598 31 6 0 0.149380 8.788414 14.867569 32 1 0 4.989799 8.118155 0.467351 33 1 0 4.646963 5.111127 3.311746 34 1 0 1.269201 6.266402 3.229048 35 1 0 -0.182922 9.937127 1.649671 36 1 0 2.643779 8.886340 6.628799 37 1 0 1.608254 4.622605 9.985549 38 1 0 1.201720 5.377080 12.017787 39 1 0 0.545682 6.235928 14.214093 40 1 0 0.599932 10.240733 12.676284 41 1 0 1.258093 9.368508 10.456544 42 1 0 4.749535 8.536205 5.018574 43 1 0 5.061604 6.838379 5.451957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057368 0.000000 3 F 5.647883 5.429718 0.000000 4 O 2.785001 4.931457 4.221792 0.000000 5 H 2.776938 4.443983 4.555700 0.964768 0.000000 6 N 6.847090 5.178479 5.414301 4.155180 4.674318 7 N 6.501538 5.208707 3.440305 4.008270 4.628293 8 N 5.331047 5.307449 3.603103 2.867533 3.621908 9 N 2.596334 7.620963 4.733365 4.191212 4.231714 10 N 9.325028 14.566581 11.557784 11.686988 11.588170 11 C 7.252863 5.104785 4.637802 4.573451 5.105910 12 C 5.602180 5.277062 4.837838 3.007686 3.669303 13 C 4.277337 5.768655 2.961981 2.344169 3.189565 14 C 3.322087 4.900626 2.835114 1.408802 1.950007 15 C 4.514054 3.610039 2.357842 2.456718 2.515466 16 C 5.019212 2.342292 3.625454 2.776585 2.478977 17 C 6.305856 1.345320 4.085901 4.159298 3.809488 18 C 7.040372 2.368840 3.625550 5.046912 4.811460 19 C 6.694236 3.611595 2.370548 4.865591 4.822124 20 C 5.530851 4.067304 1.369600 3.753241 3.869067 21 C 2.806439 5.807584 2.859250 2.390011 2.682772 22 C 1.767981 6.645554 4.170584 2.856520 2.964469 23 C 1.685121 8.373791 6.586201 4.421197 4.343526 24 C 2.555758 8.514450 6.054422 4.884881 4.846675 25 C 3.984066 9.734921 7.056293 6.340607 6.278209 26 C 4.669519 10.803817 8.406153 7.283021 7.187354 27 C 6.044477 11.975389 9.418761 8.619478 8.515889 28 C 6.747293 12.183430 9.274118 9.108670 9.022131 29 C 6.300291 11.252840 8.073986 8.381676 8.323722 30 C 4.995343 10.001218 6.874159 7.001873 6.960204 31 C 8.169614 13.489675 10.517246 10.531446 10.437394 32 H 8.280938 5.347722 5.182934 5.584500 6.052033 33 H 5.068584 5.662867 5.460781 2.690613 3.348762 34 H 4.728254 2.551810 4.517670 2.431144 1.979116 35 H 8.024694 2.586864 4.534160 6.084261 5.785565 36 H 3.750808 6.099955 2.197301 3.368008 3.642862 37 H 2.415970 9.137291 7.649906 5.191856 5.069040 38 H 4.378090 10.835418 8.786180 7.124112 7.015247 39 H 6.728628 12.826758 10.440963 9.400150 9.280532 40 H 7.132650 11.610366 8.207749 9.011881 8.966820 41 H 4.947326 9.335861 5.936799 6.572643 6.563642 42 H 4.910447 6.217470 2.327221 3.293051 4.056674 43 H 3.949799 6.633471 3.888326 2.489758 3.437786 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971915 6.878474 6.033133 0.000000 10 N 15.536842 14.285785 13.527997 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441606 12 C 1.316749 2.205241 1.344807 6.802104 14.340050 13 C 3.584632 2.423716 1.438460 4.693075 12.121871 14 C 4.256896 3.343740 2.455072 3.765453 11.340335 15 C 4.248752 3.177072 2.852585 4.620146 12.010660 16 C 4.125917 3.704896 3.434640 5.553277 12.861435 17 C 4.734504 4.266378 4.385348 6.594244 13.649193 18 C 5.438490 4.452877 4.868288 6.833492 13.621804 19 C 5.489445 3.987367 4.445071 6.121532 12.858672 20 C 4.917712 3.302701 3.456261 5.022386 12.071732 21 C 5.696990 4.538541 3.751297 2.372850 9.903988 22 C 6.707535 5.798042 4.855347 1.337537 8.877873 23 C 8.487387 7.959840 6.845610 2.299155 7.750712 24 C 8.864419 7.984160 7.019263 1.337936 6.840371 25 C 10.282849 9.281669 8.378383 2.432345 5.372534 26 C 11.299949 10.457682 9.470556 3.707680 4.818551 27 C 12.611910 11.669988 10.732532 4.845833 3.498983 28 C 12.994452 11.835210 11.021257 5.045666 2.586899 29 C 12.127144 10.815412 10.104212 4.203851 3.501968 30 C 10.759376 9.499829 8.756137 2.822590 4.820111 31 C 14.395906 13.181441 12.400895 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860354 16.313438 33 H 2.145351 3.227097 2.126999 6.630340 14.087219 34 H 3.973778 4.108381 3.581964 5.760339 13.091470 35 H 6.242824 5.345082 5.871974 7.749709 14.279393 36 H 6.176490 4.662793 4.143227 2.547910 9.699691 37 H 9.225972 8.868188 7.698523 3.331277 7.686681 38 H 11.165191 10.529766 9.450549 4.062803 5.616180 39 H 13.422009 12.580590 11.592795 5.805941 3.478751 40 H 12.606885 11.147338 10.546475 4.840097 3.483368 41 H 10.142607 8.740620 8.105181 2.458456 5.637096 42 H 4.201336 2.488409 2.045891 4.770865 11.964189 43 H 4.002419 3.235544 2.078259 4.651179 11.922905 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242962 3.201158 1.544353 0.000000 15 C 3.966649 3.589690 2.541443 1.560577 0.000000 16 C 4.064476 3.705570 3.552961 2.559183 1.394264 17 C 4.459343 4.652150 4.681709 3.823937 2.389019 18 C 4.824321 5.420004 5.066135 4.350311 2.790081 19 C 4.698575 5.305133 4.397915 3.841007 2.409881 20 C 4.253418 4.452870 3.134438 2.574346 1.390423 21 C 5.585265 4.610305 2.506032 1.469752 2.417965 22 C 6.775965 5.524653 3.588271 2.558661 3.596291 23 C 8.813084 7.231798 5.651247 4.719029 5.815524 24 C 8.981315 7.639049 5.702317 4.777898 5.732292 25 C 10.334505 9.063656 7.020484 6.142932 7.002085 26 C 11.461002 10.047407 8.136051 7.274067 8.207318 27 C 12.716313 11.365975 9.369615 8.529811 9.398755 28 C 12.955044 11.788182 9.628084 8.811058 9.549148 29 C 11.975869 10.968643 8.711502 7.909243 8.541225 30 C 10.638030 9.598364 7.372887 6.539486 7.214845 31 C 14.323207 13.195152 10.999320 10.203655 10.900709 32 H 1.077153 3.124716 4.438687 5.190839 4.706596 33 H 3.141974 1.075988 2.843494 3.317125 3.999208 34 H 4.266336 3.489325 3.786308 2.786844 2.173319 35 H 5.591677 6.363411 6.136608 5.429979 3.869445 36 H 5.831387 5.200071 2.907425 2.184689 2.662630 37 H 9.656440 7.964407 6.560890 5.662737 6.774221 38 H 11.453027 9.893874 8.174711 7.318418 8.343840 39 H 13.594583 12.159139 10.247208 9.414887 10.327661 40 H 12.347315 11.495631 9.162496 8.401534 8.912032 41 H 9.913356 9.037567 6.737310 5.927985 6.480450 42 H 3.737487 3.331878 1.083380 2.173862 2.846961 43 H 4.121828 2.788805 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784702 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540997 4.673036 4.970440 4.253574 2.981755 22 C 4.475802 5.647040 6.064300 5.460546 4.269871 23 C 6.406821 7.599137 8.194012 7.753785 6.631133 24 C 6.516902 7.602652 7.966565 7.359513 6.275656 25 C 7.817201 8.813736 9.057154 8.390325 7.384480 26 C 8.932710 9.965359 10.302374 9.705151 8.691428 27 C 10.153958 11.123651 11.369544 10.729167 9.772022 28 C 10.391239 11.259836 11.335146 10.601981 9.725834 29 C 9.455924 10.260519 10.221297 9.417142 8.582270 30 C 8.134845 8.996866 9.025974 8.239264 7.335591 31 C 11.748595 12.569092 12.582962 11.830888 11.007355 32 H 4.706569 4.813950 5.007569 4.962013 4.780696 33 H 4.037963 5.137470 6.063676 6.005117 5.065724 34 H 1.079162 2.124414 3.390734 3.862242 3.389825 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943739 4.857250 4.845086 3.892708 2.680178 37 H 7.259853 8.457370 9.130699 8.761696 7.655368 38 H 8.973325 10.074174 10.549272 10.039892 8.983873 39 H 11.031529 12.025137 12.331290 11.733347 10.765476 40 H 9.872064 10.579136 10.399874 9.532371 8.788160 41 H 7.472525 8.266576 8.182504 7.322508 6.456860 42 H 4.063701 5.012005 5.101024 4.183373 2.937907 43 H 4.395570 5.620638 6.103744 5.458308 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011413 4.719848 3.011788 2.500890 1.397179 27 C 7.205672 5.973456 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202868 4.253500 2.785636 29 C 6.454687 5.534326 4.955936 3.747019 2.414340 30 C 5.092271 4.153501 3.783454 2.471841 1.397876 31 C 8.775262 7.728058 6.605686 5.681542 4.213698 32 H 6.491699 7.731854 9.827941 9.944956 11.274136 33 H 4.645830 5.319021 6.721265 7.304532 8.753972 34 H 3.869500 4.581455 6.217334 6.556890 7.921788 35 H 5.999236 7.050565 9.126292 8.866218 9.894453 36 H 1.080597 2.085191 4.450153 3.861633 4.914792 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192240 4.832315 2.704944 2.735572 2.158525 39 H 8.138343 6.859895 5.045625 4.640085 3.394282 40 H 6.933625 6.173888 5.897973 4.612335 3.394989 41 H 4.460963 3.762814 4.053946 2.659028 2.141221 42 H 2.691027 3.886507 6.089340 5.901552 7.094173 43 H 2.826467 3.561683 5.291461 5.482130 6.803175 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434493 13.670143 13.854999 12.829425 11.508833 33 H 9.625358 10.974677 11.514440 10.804046 9.431868 34 H 8.922494 10.199214 10.576878 9.754748 8.413753 35 H 11.135166 12.155800 12.068058 10.938106 9.798297 36 H 6.238317 7.306446 7.293366 6.203426 4.908002 37 H 2.876397 4.206576 5.251152 5.289074 4.302195 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386535 2.140716 1.079733 42 H 8.292274 9.440316 9.551281 8.536402 7.252272 43 H 7.806066 9.058898 9.422057 8.615453 7.289870 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933976 4.153352 0.000000 34 H 11.961175 4.989870 3.570823 0.000000 35 H 13.271880 5.609241 7.027130 4.251742 0.000000 36 H 8.608655 6.637572 5.409974 4.506866 5.821177 37 H 6.581519 10.688771 7.349289 6.961849 10.046856 38 H 4.567918 12.460963 9.366727 8.833877 11.410920 39 H 2.664446 14.569347 11.702429 11.008888 13.118477 40 H 2.667201 13.146646 11.418663 10.271002 11.058536 41 H 4.585073 10.736526 8.980972 7.865105 8.942084 42 H 10.873258 4.576694 3.828177 4.524062 6.135245 43 H 10.797515 5.146774 2.781335 4.432922 7.180855 36 37 38 39 40 36 H 0.000000 37 H 5.524447 0.000000 38 H 6.590572 2.205559 0.000000 39 H 8.304419 4.648919 2.447808 0.000000 40 H 6.525623 6.310319 4.944784 4.290253 0.000000 41 H 4.099298 4.782054 4.286275 4.943659 2.474105 42 H 2.673879 7.060790 8.459081 10.369244 8.874972 43 H 3.380086 6.114633 7.755271 9.875805 9.147318 41 42 43 41 H 0.000000 42 H 6.515705 0.000000 43 H 6.775997 1.779838 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): 0.3357456 0.0584790 0.0557240 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 2822.9048567869 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 = 2822.8696391099 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000087 -0.000048 0.000026 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 432. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3048 2922. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 432. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3282 1771. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 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 -0.000000605 -0.000000043 -0.000000540 2 9 -0.000001648 0.000001457 0.000000663 3 9 0.000000285 -0.000000120 -0.000000024 4 8 -0.000001043 0.000000103 -0.000000112 5 1 -0.000001116 0.000000345 -0.000000072 6 7 -0.000003069 -0.000000149 -0.000000947 7 7 -0.000000413 -0.000000344 -0.000000644 8 7 -0.000002058 -0.000000350 -0.000000854 9 7 0.000000534 -0.000000154 0.000000167 10 7 0.000003091 -0.000000311 0.000000859 11 6 -0.000001271 -0.000000258 -0.000000833 12 6 -0.000000270 -0.000000533 -0.000000792 13 6 -0.000000837 -0.000000520 -0.000000759 14 6 -0.000000596 -0.000000238 -0.000000313 15 6 -0.000000684 0.000000538 0.000000155 16 6 -0.000001159 0.000000695 0.000000230 17 6 -0.000001156 0.000001064 0.000000506 18 6 -0.000000673 0.000001120 0.000000664 19 6 -0.000000227 0.000000732 0.000000510 20 6 -0.000000234 0.000000359 0.000000345 21 6 -0.000000047 -0.000000113 -0.000000036 22 6 0.000000073 -0.000000221 -0.000000171 23 6 0.000000083 -0.000000165 0.000000001 24 6 0.000000522 -0.000000137 -0.000000066 25 6 0.000001084 -0.000000223 0.000000240 26 6 0.000001110 -0.000000255 0.000000240 27 6 0.000001642 -0.000000333 0.000000307 28 6 0.000002113 -0.000000220 0.000000590 29 6 0.000002137 -0.000000236 0.000000576 30 6 0.000001593 -0.000000125 0.000000462 31 6 0.000002709 -0.000000315 0.000000694 32 1 -0.000001718 -0.000000147 -0.000000737 33 1 -0.000001819 -0.000000383 -0.000001037 34 1 -0.000001495 0.000000770 -0.000000007 35 1 -0.000000722 0.000001421 0.000000966 36 1 0.000000389 -0.000000128 -0.000000003 37 1 -0.000000096 -0.000000186 -0.000000202 38 1 0.000000732 -0.000000297 0.000000009 39 1 0.000001646 -0.000000339 0.000000300 40 1 0.000002522 -0.000000179 0.000000763 41 1 0.000001601 -0.000000141 0.000000473 42 1 -0.000000231 -0.000000633 -0.000000622 43 1 -0.000000679 -0.000000808 -0.000000951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003091 RMS 0.000000909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000619 RMS 0.000000102 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 26 DE= -4.55D-12 DEPred=-4.22D-11 R= 1.08D-01 Trust test= 1.08D-01 RLast= 2.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00519 0.00595 0.01008 0.01096 Eigenvalues --- 0.01242 0.01281 0.01529 0.01635 0.01840 Eigenvalues --- 0.01857 0.01887 0.01947 0.02081 0.02118 Eigenvalues --- 0.02123 0.02182 0.02188 0.02219 0.02222 Eigenvalues --- 0.02225 0.02232 0.02253 0.02259 0.02301 Eigenvalues --- 0.02328 0.02362 0.02447 0.02490 0.02516 Eigenvalues --- 0.02598 0.03089 0.03857 0.04692 0.05319 Eigenvalues --- 0.05573 0.06426 0.06881 0.07031 0.07695 Eigenvalues --- 0.07995 0.08214 0.09276 0.12255 0.12788 Eigenvalues --- 0.15382 0.15907 0.15912 0.15968 0.15997 Eigenvalues --- 0.16001 0.16009 0.16024 0.16041 0.16145 Eigenvalues --- 0.16226 0.17265 0.20385 0.22001 0.22045 Eigenvalues --- 0.22883 0.23087 0.23394 0.23536 0.23668 Eigenvalues --- 0.23973 0.24255 0.24638 0.24925 0.25029 Eigenvalues --- 0.25096 0.25350 0.25650 0.25892 0.26406 Eigenvalues --- 0.27773 0.29136 0.33258 0.33662 0.34864 Eigenvalues --- 0.34963 0.35449 0.35477 0.35801 0.35864 Eigenvalues --- 0.35876 0.35910 0.35956 0.36081 0.36155 Eigenvalues --- 0.36346 0.36448 0.36997 0.38567 0.40679 Eigenvalues --- 0.40816 0.41294 0.42101 0.42276 0.42965 Eigenvalues --- 0.44024 0.45135 0.45370 0.46171 0.46436 Eigenvalues --- 0.46898 0.47240 0.47372 0.47745 0.49540 Eigenvalues --- 0.50272 0.51958 0.52324 0.52575 0.53235 Eigenvalues --- 0.54311 0.55192 0.55297 0.55958 0.57023 Eigenvalues --- 0.60856 0.66867 1.28805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.09388420D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73188 0.26812 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 -0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 0.00000 -0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 0.00000 1.82315 R6 2.66225 -0.00000 -0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 -0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 -0.00000 -0.00000 0.00000 0.00000 2.52833 R15 2.18988 0.00000 -0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 -0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 -0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 -0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 -0.00000 -0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 -0.00000 -0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 0.00000 2.03932 R27 2.63389 0.00000 -0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 -0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 -0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 -0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 -0.00000 -0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 -0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 -0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 -0.00000 0.00000 -0.00000 1.92138 A21 1.83240 0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 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0.08644 D59 3.13805 0.00000 -0.00000 0.00000 -0.00000 3.13805 D60 -0.06331 0.00000 0.00000 -0.00000 0.00000 -0.06331 D61 0.06371 0.00000 0.00000 0.00000 0.00000 0.06371 D62 -3.13765 0.00000 0.00000 0.00000 0.00000 -3.13765 D63 -3.10149 0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 -0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 -0.00000 0.00000 0.00000 0.10070 D66 -2.98142 -0.00000 -0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 -0.00000 -0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 -0.00000 -0.00000 0.00000 -0.00000 0.09278 D72 -3.10669 0.00000 -0.00000 0.00000 -0.00000 -3.10669 D73 -3.06735 -0.00000 -0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 -0.00000 -0.00000 -0.00000 0.01636 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 -0.00000 -0.00000 -0.00000 3.13565 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 -0.00000 0.00000 3.14128 D97 3.13875 -0.00000 -0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 -0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 -0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 -0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.934784D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233466 5.334819 7.763214 2 9 0 -0.209866 7.357463 1.458823 3 9 0 3.035385 10.100012 4.839444 4 8 0 2.786664 5.893095 5.091417 5 1 0 1.841203 5.708172 5.039600 6 7 0 4.846988 6.242487 1.499965 7 7 0 4.806171 8.242547 2.548203 8 7 0 4.711673 7.233157 3.441769 9 7 0 1.918367 7.707938 8.768187 10 7 0 -0.159753 9.190519 15.909515 11 6 0 4.889059 7.595864 1.404006 12 6 0 4.725129 6.052917 2.797286 13 6 0 4.466984 7.506988 4.832564 14 6 0 2.978485 7.285977 5.179771 15 6 0 2.077009 8.054428 4.163786 16 6 0 1.283491 7.344930 3.263279 17 6 0 0.549894 8.050024 2.326583 18 6 0 0.525056 9.443463 2.307290 19 6 0 1.348623 10.127439 3.174036 20 6 0 2.124189 9.440051 4.058434 21 6 0 2.626803 7.812878 6.505993 22 6 0 2.252286 7.097363 7.625952 23 6 0 1.777279 5.495468 9.377438 24 6 0 1.657970 6.836585 9.749518 25 6 0 1.270650 7.320232 11.080427 26 6 0 1.068399 6.441364 12.147570 27 6 0 0.700318 6.918350 13.391498 28 6 0 0.530020 8.292022 13.583797 29 6 0 0.732254 9.179785 12.523073 30 6 0 1.099791 8.692671 11.283591 31 6 0 0.149381 8.788413 14.867569 32 1 0 4.989796 8.118155 0.467351 33 1 0 4.646967 5.111123 3.311743 34 1 0 1.269195 6.266406 3.229049 35 1 0 -0.182919 9.937136 1.649679 36 1 0 2.643788 8.886339 6.628799 37 1 0 1.608236 4.622607 9.985544 38 1 0 1.201760 5.377084 12.017795 39 1 0 0.545723 6.235931 14.214102 40 1 0 0.599891 10.240730 12.676273 41 1 0 1.258051 9.368506 10.456533 42 1 0 4.749541 8.536198 5.018576 43 1 0 5.061604 6.838370 5.451956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057358 0.000000 3 F 5.647882 5.429717 0.000000 4 O 2.784995 4.931461 4.221790 0.000000 5 H 2.776929 4.443986 4.555699 0.964768 0.000000 6 N 6.847090 5.178478 5.414289 4.155182 4.674318 7 N 6.501541 5.208719 3.440297 4.008275 4.628299 8 N 5.331049 5.307454 3.603095 2.867537 3.621911 9 N 2.596334 7.620959 4.733368 4.191209 4.231711 10 N 9.325027 14.566574 11.557792 11.686985 11.588166 11 C 7.252863 5.104790 4.637791 4.573455 5.105914 12 C 5.602186 5.277073 4.837832 3.007694 3.669311 13 C 4.277338 5.768658 2.961975 2.344169 3.189565 14 C 3.322085 4.900627 2.835112 1.408802 1.950006 15 C 4.514048 3.610039 2.357841 2.456719 2.515466 16 C 5.019205 2.342292 3.625453 2.776589 2.478979 17 C 6.305847 1.345320 4.085900 4.159302 3.809490 18 C 7.040364 2.368840 3.625550 5.046915 4.811462 19 C 6.694230 3.611594 2.370549 4.865592 4.822125 20 C 5.530846 4.067304 1.369600 3.753242 3.869068 21 C 2.806438 5.807582 2.859250 2.390010 2.682771 22 C 1.767981 6.645549 4.170585 2.856517 2.964466 23 C 1.685121 8.373782 6.586202 4.421192 4.343520 24 C 2.555758 8.514444 6.054425 4.884878 4.846671 25 C 3.984066 9.734915 7.056298 6.340604 6.278204 26 C 4.669519 10.803820 8.406156 7.283017 7.187352 27 C 6.044476 11.975391 9.418765 8.619474 8.515888 28 C 6.747293 12.183424 9.274125 9.108666 9.022127 29 C 6.300291 11.252825 8.073995 8.381674 8.323715 30 C 4.995342 10.001202 6.874167 7.001870 6.960197 31 C 8.169614 13.489668 10.517253 10.531443 10.437390 32 H 8.280938 5.347724 5.182921 5.584503 6.052034 33 H 5.068591 5.662877 5.460777 2.690622 3.348771 34 H 4.728247 2.551809 4.517669 2.431149 1.979120 35 H 8.024684 2.586864 4.534160 6.084263 5.785567 36 H 3.750808 6.099955 2.197304 3.368007 3.642862 37 H 2.415970 9.137281 7.649907 5.191851 5.069032 38 H 4.378089 10.835427 8.786180 7.124107 7.015248 39 H 6.728628 12.826765 10.440966 9.400146 9.280532 40 H 7.132649 11.610346 8.207761 9.011879 8.966812 41 H 4.947326 9.335837 5.936810 6.572641 6.563633 42 H 4.910447 6.217473 2.327216 3.293051 4.056673 43 H 3.949803 6.633473 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184110 1.351391 0.000000 9 N 7.971914 6.878475 6.033134 0.000000 10 N 15.536842 14.285786 13.527998 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941583 15.441606 12 C 1.316749 2.205242 1.344807 6.802107 14.340054 13 C 3.584631 2.423717 1.438460 4.693075 12.121872 14 C 4.256894 3.343742 2.455073 3.765452 11.340336 15 C 4.248747 3.177077 2.852586 4.620144 12.010660 16 C 4.125913 3.704905 3.434644 5.553275 12.861432 17 C 4.734501 4.266388 4.385352 6.594240 13.649188 18 C 5.438485 4.452885 4.868291 6.833487 13.621800 19 C 5.489438 3.987370 4.445071 6.121529 12.858671 20 C 4.917704 3.302702 3.456259 5.022385 12.071734 21 C 5.696987 4.538542 3.751297 2.372850 9.903989 22 C 6.707533 5.798043 4.855349 1.337537 8.877874 23 C 8.487386 7.959842 6.845612 2.299155 7.750711 24 C 8.864418 7.984161 7.019264 1.337936 6.840371 25 C 10.282848 9.281671 8.378384 2.432345 5.372533 26 C 11.299946 10.457679 9.470552 3.707679 4.818551 27 C 12.611907 11.669985 10.732529 4.845832 3.498983 28 C 12.994452 11.835211 11.021258 5.045667 2.586899 29 C 12.127146 10.815417 10.104218 4.203852 3.501967 30 C 10.759378 9.499835 8.756143 2.822592 4.820111 31 C 14.395905 13.181443 12.400897 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313437 33 H 2.145351 3.227097 2.126999 6.630346 14.087224 34 H 3.973777 4.108392 3.581970 5.760337 13.091468 35 H 6.242820 5.345090 5.871977 7.749703 14.279387 36 H 6.176486 4.662792 4.143226 2.547910 9.699693 37 H 9.225973 8.868190 7.698525 3.331277 7.686679 38 H 11.165185 10.529759 9.450541 4.062801 5.616181 39 H 13.422004 12.580585 11.592789 5.805941 3.478751 40 H 12.606889 11.147346 10.546484 4.840099 3.483368 41 H 10.142611 8.740630 8.105192 2.458458 5.637096 42 H 4.201336 2.488409 2.045891 4.770864 11.964190 43 H 4.002420 3.235543 2.078259 4.651181 11.922907 11 12 13 14 15 11 C 0.000000 12 C 2.085375 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242962 3.201161 1.544353 0.000000 15 C 3.966648 3.589694 2.541443 1.560577 0.000000 16 C 4.064478 3.705579 3.552963 2.559184 1.394264 17 C 4.459346 4.652159 4.681711 3.823938 2.389019 18 C 4.824321 5.420010 5.066137 4.350311 2.790082 19 C 4.698571 5.305136 4.397915 3.841007 2.409882 20 C 4.253413 4.452870 3.134437 2.574345 1.390423 21 C 5.585264 4.610308 2.506032 1.469752 2.417964 22 C 6.775964 5.524657 3.588271 2.558660 3.596288 23 C 8.813084 7.231802 5.651248 4.719028 5.815520 24 C 8.981315 7.639053 5.702318 4.777897 5.732289 25 C 10.334504 9.063660 7.020485 6.142932 7.002083 26 C 11.460999 10.047406 8.136046 7.274065 8.207319 27 C 12.716310 11.365975 9.369610 8.529809 9.398756 28 C 12.955044 11.788186 9.628085 8.811058 9.549148 29 C 11.975871 10.968650 8.711509 7.909245 8.541222 30 C 10.638033 9.598372 7.372894 6.539488 7.214841 31 C 14.323207 13.195156 10.999321 10.203655 10.900709 32 H 1.077153 3.124717 4.438687 5.190838 4.706593 33 H 3.141975 1.075988 2.843494 3.317130 3.999213 34 H 4.266340 3.489337 3.786312 2.786846 2.173320 35 H 5.591679 6.363418 6.136609 5.429979 3.869445 36 H 5.831384 5.200072 2.907424 2.184689 2.662631 37 H 9.656441 7.964412 6.560891 5.662736 6.774217 38 H 11.453020 9.893870 8.174700 7.318415 8.343841 39 H 13.594578 12.159137 10.247201 9.414885 10.327663 40 H 12.347319 11.495641 9.162506 8.401537 8.912028 41 H 9.913361 9.037578 6.737323 5.927988 6.480444 42 H 3.737487 3.331878 1.083380 2.173862 2.846962 43 H 4.121828 2.788803 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784702 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540997 4.673034 4.970438 4.253572 2.981754 22 C 4.475799 5.647035 6.064295 5.460542 4.269868 23 C 6.406815 7.599130 8.194005 7.753780 6.631130 24 C 6.516897 7.602646 7.966559 7.359510 6.275654 25 C 7.817198 8.813731 9.057148 8.390322 7.384479 26 C 8.932712 9.965361 10.302375 9.705153 8.691429 27 C 10.153959 11.123652 11.369545 10.729169 9.772024 28 C 10.391236 11.259831 11.335141 10.601980 9.725835 29 C 9.455916 10.260508 10.221285 9.417136 8.582268 30 C 8.134836 8.996853 9.025962 8.239257 7.335588 31 C 11.748592 12.569087 12.582958 11.830887 11.007356 32 H 4.706568 4.813950 5.007566 4.962006 4.780689 33 H 4.037971 5.137478 6.063683 6.005120 5.065725 34 H 1.079162 2.124414 3.390734 3.862242 3.389825 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943739 4.857249 4.845085 3.892707 2.680178 37 H 7.259846 8.457361 9.130691 8.761691 7.655365 38 H 8.973330 10.074181 10.549278 10.039896 8.983874 39 H 11.031533 12.025143 12.331296 11.733352 10.765478 40 H 9.872053 10.579120 10.399858 9.532363 8.788158 41 H 7.472511 8.266557 8.182485 7.322495 6.456855 42 H 4.063704 5.012008 5.101027 4.183374 2.937907 43 H 4.395572 5.620640 6.103745 5.458308 4.164019 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420620 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011788 2.500889 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153502 3.783453 2.471841 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491697 7.731852 9.827940 9.944954 11.274134 33 H 4.645834 5.319027 6.721271 7.304538 8.753978 34 H 3.869500 4.581453 6.217329 6.556887 7.921785 35 H 5.999233 7.050559 9.126284 8.866211 9.894446 36 H 1.080597 2.085192 4.450153 3.861634 4.914793 37 H 4.829346 3.479496 1.077151 2.227079 2.930856 38 H 6.192237 4.832313 2.704944 2.735571 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933628 6.173890 5.897972 4.612335 3.394989 41 H 4.460967 3.762816 4.053945 2.659028 2.141221 42 H 2.691025 3.886507 6.089339 5.901551 7.094173 43 H 2.826468 3.561686 5.291464 5.482132 6.803177 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434488 13.670139 13.854998 12.829425 11.508834 33 H 9.625359 10.974678 11.514445 10.804055 9.431877 34 H 8.922497 10.199216 10.576875 9.754741 8.413745 35 H 11.135167 12.155801 12.068051 10.938091 9.798281 36 H 6.238316 7.306446 7.293368 6.203430 4.908006 37 H 2.876397 4.206575 5.251150 5.289071 4.302193 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292267 9.440310 9.551281 8.536409 7.252280 43 H 7.806059 9.058893 9.422059 8.615463 7.289881 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933981 4.153353 0.000000 34 H 11.961173 4.989872 3.570834 0.000000 35 H 13.271873 5.609239 7.027137 4.251742 0.000000 36 H 8.608658 6.637567 5.409977 4.506868 5.821175 37 H 6.581517 10.688770 7.349296 6.961843 10.046846 38 H 4.567919 12.460957 9.366724 8.833884 11.410927 39 H 2.664446 14.569342 11.702428 11.008893 13.118482 40 H 2.667201 13.146649 11.418674 10.270992 11.058515 41 H 4.585073 10.736529 8.980985 7.865092 8.942059 42 H 10.873258 4.576694 3.828177 4.524065 6.135247 43 H 10.797517 5.146775 2.781334 4.432925 7.180856 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590569 2.205562 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525629 6.310316 4.944784 4.290253 0.000000 41 H 4.099305 4.782052 4.286275 4.943659 2.474105 42 H 2.673876 7.060790 8.459067 10.369234 8.874984 43 H 3.380086 6.114637 7.755256 9.875795 9.147333 41 42 43 41 H 0.000000 42 H 6.515720 0.000000 43 H 6.776017 1.779838 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): 0.3357456 0.0584790 0.0557241 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 2822.9049771492 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 = 2822.8697594734 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000025 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1691 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2309. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3000 2896. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000413 -0.000000205 -0.000000276 2 9 -0.000001630 0.000001474 0.000000689 3 9 0.000000252 0.000000080 0.000000148 4 8 -0.000001167 0.000000127 -0.000000554 5 1 -0.000001142 0.000000291 -0.000000204 6 7 -0.000001311 -0.000000324 -0.000000824 7 7 -0.000001624 -0.000000342 -0.000000630 8 7 -0.000000406 -0.000000327 -0.000000611 9 7 0.000000542 -0.000000138 0.000000078 10 7 0.000003074 -0.000000313 0.000000868 11 6 -0.000001636 -0.000000387 -0.000000721 12 6 -0.000002666 -0.000000252 -0.000001209 13 6 -0.000000414 -0.000000455 -0.000000739 14 6 -0.000000295 -0.000000243 -0.000000325 15 6 -0.000000756 0.000000403 0.000000008 16 6 -0.000001126 0.000000676 0.000000351 17 6 -0.000001131 0.000001013 0.000000462 18 6 -0.000000697 0.000001194 0.000000707 19 6 -0.000000217 0.000000735 0.000000561 20 6 -0.000000238 0.000000289 0.000000096 21 6 -0.000000131 0.000000062 0.000000055 22 6 -0.000000039 -0.000000073 -0.000000114 23 6 -0.000000082 -0.000000157 -0.000000013 24 6 0.000000662 -0.000000199 -0.000000120 25 6 0.000001085 -0.000000252 0.000000267 26 6 0.000001100 -0.000000282 0.000000237 27 6 0.000001620 -0.000000350 0.000000303 28 6 0.000002088 -0.000000191 0.000000648 29 6 0.000002156 -0.000000226 0.000000573 30 6 0.000001601 -0.000000082 0.000000469 31 6 0.000002751 -0.000000324 0.000000638 32 1 -0.000001642 -0.000000162 -0.000000707 33 1 -0.000001873 -0.000000391 -0.000001007 34 1 -0.000001456 0.000000730 0.000000117 35 1 -0.000000700 0.000001407 0.000000967 36 1 0.000000395 -0.000000177 0.000000006 37 1 -0.000000111 -0.000000175 -0.000000207 38 1 0.000000713 -0.000000289 0.000000005 39 1 0.000001630 -0.000000337 0.000000282 40 1 0.000002540 -0.000000179 0.000000765 41 1 0.000001622 -0.000000143 0.000000476 42 1 -0.000000204 -0.000000714 -0.000000615 43 1 -0.000000720 -0.000000790 -0.000000902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003074 RMS 0.000000901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000456 RMS 0.000000083 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 27 DE= -1.50D-11 DEPred=-2.93D-11 R= 5.11D-01 Trust test= 5.11D-01 RLast= 6.18D-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 1 1 ITU= -1 1 1 0 -1 1 0 Eigenvalues --- 0.00096 0.00524 0.00604 0.00984 0.01109 Eigenvalues --- 0.01241 0.01279 0.01529 0.01634 0.01839 Eigenvalues --- 0.01854 0.01884 0.01950 0.02081 0.02118 Eigenvalues --- 0.02123 0.02182 0.02188 0.02212 0.02223 Eigenvalues --- 0.02226 0.02234 0.02253 0.02258 0.02300 Eigenvalues --- 0.02332 0.02363 0.02448 0.02494 0.02515 Eigenvalues --- 0.02600 0.03136 0.03853 0.04723 0.05320 Eigenvalues --- 0.05572 0.06424 0.06832 0.06949 0.07701 Eigenvalues --- 0.07983 0.08206 0.09279 0.12248 0.12788 Eigenvalues --- 0.15355 0.15897 0.15920 0.15968 0.15996 Eigenvalues --- 0.16001 0.16009 0.16021 0.16046 0.16142 Eigenvalues --- 0.16244 0.17261 0.20336 0.21962 0.22043 Eigenvalues --- 0.22936 0.23149 0.23374 0.23528 0.23668 Eigenvalues --- 0.23963 0.24263 0.24618 0.24930 0.25043 Eigenvalues --- 0.25107 0.25325 0.25671 0.25897 0.26415 Eigenvalues --- 0.27811 0.29144 0.33102 0.33671 0.34841 Eigenvalues --- 0.34955 0.35447 0.35471 0.35802 0.35865 Eigenvalues --- 0.35877 0.35911 0.35957 0.36082 0.36166 Eigenvalues --- 0.36349 0.36447 0.37008 0.38596 0.40705 Eigenvalues --- 0.40870 0.41332 0.42112 0.42278 0.42966 Eigenvalues --- 0.44009 0.45149 0.45409 0.46173 0.46447 Eigenvalues --- 0.46884 0.47240 0.47371 0.47733 0.49582 Eigenvalues --- 0.50247 0.51918 0.52324 0.52590 0.53259 Eigenvalues --- 0.54339 0.55248 0.55382 0.55985 0.57032 Eigenvalues --- 0.60862 0.66968 1.28816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.20142154D-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= 9.63129961D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 -0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 -0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 -0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 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0.06707 D81 0.07816 -0.00000 0.00000 -0.00004 -0.00004 0.07811 D82 -3.06289 -0.00000 0.00000 -0.00004 -0.00004 -3.06293 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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=-1.779027D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233485 5.334818 7.763218 2 9 0 -0.209867 7.357443 1.458827 3 9 0 3.035368 10.100017 4.839445 4 8 0 2.786675 5.893096 5.091416 5 1 0 1.841215 5.708168 5.039598 6 7 0 4.846998 6.242494 1.499965 7 7 0 4.806158 8.242556 2.548199 8 7 0 4.711673 7.233167 3.441767 9 7 0 1.918369 7.707936 8.768188 10 7 0 -0.159758 9.190523 15.909511 11 6 0 4.889055 7.595870 1.404003 12 6 0 4.725132 6.052926 2.797286 13 6 0 4.466985 7.506999 4.832562 14 6 0 2.978488 7.285979 5.179771 15 6 0 2.077007 8.054424 4.163787 16 6 0 1.283492 7.344921 3.263281 17 6 0 0.549890 8.050010 2.326587 18 6 0 0.525042 9.443449 2.307293 19 6 0 1.348605 10.127431 3.174038 20 6 0 2.124177 9.440048 4.058435 21 6 0 2.626804 7.812878 6.505993 22 6 0 2.252293 7.097362 7.625953 23 6 0 1.777292 5.495466 9.377441 24 6 0 1.657976 6.836583 9.749519 25 6 0 1.270652 7.320231 11.080427 26 6 0 1.068355 6.441360 12.147560 27 6 0 0.700272 6.918348 13.391486 28 6 0 0.530019 8.292024 13.583795 29 6 0 0.732298 9.179790 12.523083 30 6 0 1.099837 8.692674 11.283601 31 6 0 0.149377 8.788416 14.867566 32 1 0 4.989789 8.118161 0.467348 33 1 0 4.646977 5.111132 3.311745 34 1 0 1.269204 6.266397 3.229052 35 1 0 -0.182937 9.937117 1.649682 36 1 0 2.643783 8.886340 6.628799 37 1 0 1.608257 4.622605 9.985548 38 1 0 1.201678 5.377077 12.017776 39 1 0 0.545639 6.235926 14.214081 40 1 0 0.599970 10.240738 12.676291 41 1 0 1.258132 9.368511 10.456552 42 1 0 4.749537 8.536210 5.018572 43 1 0 5.061610 6.838384 5.451954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057360 0.000000 3 F 5.647883 5.429718 0.000000 4 O 2.785000 4.931457 4.221791 0.000000 5 H 2.776936 4.443981 4.555700 0.964768 0.000000 6 N 6.847092 5.178484 5.414297 4.155181 4.674317 7 N 6.501540 5.208710 3.440300 4.008270 4.628291 8 N 5.331050 5.307452 3.603100 2.867534 3.621908 9 N 2.596334 7.620957 4.733366 4.191211 4.231714 10 N 9.325028 14.566569 11.557784 11.686988 11.588170 11 C 7.252864 5.104788 4.637798 4.573451 5.105908 12 C 5.602184 5.277068 4.837836 3.007689 3.669305 13 C 4.277340 5.768657 2.961979 2.344169 3.189565 14 C 3.322086 4.900626 2.835113 1.408802 1.950007 15 C 4.514050 3.610039 2.357842 2.456718 2.515465 16 C 5.019206 2.342292 3.625454 2.776586 2.478975 17 C 6.305849 1.345320 4.085901 4.159299 3.809486 18 C 7.040365 2.368841 3.625550 5.046913 4.811458 19 C 6.694231 3.611595 2.370548 4.865591 4.822123 20 C 5.530848 4.067304 1.369600 3.753241 3.869067 21 C 2.806439 5.807582 2.859250 2.390011 2.682773 22 C 1.767981 6.645549 4.170584 2.856519 2.964469 23 C 1.685121 8.373780 6.586201 4.421196 4.343525 24 C 2.555758 8.514441 6.054423 4.884881 4.846675 25 C 3.984066 9.734911 7.056294 6.340607 6.278208 26 C 4.669519 10.803798 8.406155 7.283020 7.187350 27 C 6.044477 11.975370 9.418763 8.619477 8.515886 28 C 6.747294 12.183419 9.274118 9.108669 9.022131 29 C 6.300292 11.252838 8.073985 8.381676 8.323725 30 C 4.995343 10.001218 6.874158 7.001873 6.960208 31 C 8.169615 13.489663 10.517246 10.531445 10.437395 32 H 8.280939 5.347724 5.182929 5.584499 6.052030 33 H 5.068589 5.662874 5.460780 2.690617 3.348765 34 H 4.728249 2.551809 4.517670 2.431145 1.979114 35 H 8.024685 2.586864 4.534160 6.084261 5.785563 36 H 3.750808 6.099955 2.197303 3.368008 3.642863 37 H 2.415969 9.137280 7.649906 5.191854 5.069037 38 H 4.378090 10.835391 8.786183 7.124111 7.015240 39 H 6.728629 12.826733 10.440965 9.400149 9.280527 40 H 7.132650 11.610371 8.207747 9.011881 8.966825 41 H 4.947326 9.335870 5.936797 6.572644 6.563649 42 H 4.910449 6.217472 2.327220 3.293051 4.056674 43 H 3.949804 6.633472 3.888325 2.489757 3.437786 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971916 6.878474 6.033134 0.000000 10 N 15.536843 14.285784 13.527998 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941583 15.441606 12 C 1.316749 2.205241 1.344807 6.802106 14.340053 13 C 3.584632 2.423716 1.438460 4.693076 12.121873 14 C 4.256896 3.343739 2.455072 3.765452 11.340335 15 C 4.248752 3.177072 2.852585 4.620143 12.010656 16 C 4.125919 3.704898 3.434642 5.553273 12.861428 17 C 4.734508 4.266381 4.385350 6.594238 13.649183 18 C 5.438493 4.452879 4.868291 6.833485 13.621793 19 C 5.489446 3.987368 4.445072 6.121527 12.858663 20 C 4.917711 3.302700 3.456261 5.022383 12.071728 21 C 5.696989 4.538540 3.751297 2.372850 9.903988 22 C 6.707535 5.798042 4.855349 1.337537 8.877873 23 C 8.487389 7.959842 6.845613 2.299155 7.750713 24 C 8.864420 7.984161 7.019265 1.337936 6.840372 25 C 10.282850 9.281670 8.378385 2.432345 5.372534 26 C 11.299954 10.457686 9.470562 3.707680 4.818551 27 C 12.611914 11.669992 10.732537 4.845833 3.498983 28 C 12.994453 11.835210 11.021259 5.045666 2.586899 29 C 12.127142 10.815408 10.104210 4.203850 3.501967 30 C 10.759374 9.499825 8.756134 2.822589 4.820111 31 C 14.395906 13.181441 12.400897 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860353 16.313436 33 H 2.145351 3.227097 2.126999 6.630344 14.087223 34 H 3.973780 4.108383 3.581967 5.760336 13.091466 35 H 6.242828 5.345085 5.871977 7.749701 14.279379 36 H 6.176489 4.662791 4.143226 2.547910 9.699690 37 H 9.225974 8.868190 7.698526 3.331277 7.686682 38 H 11.165198 10.529774 9.450559 4.062804 5.616180 39 H 13.422014 12.580596 11.592803 5.805942 3.478751 40 H 12.606881 11.147331 10.546469 4.840096 3.483368 41 H 10.142603 8.740613 8.105174 2.458454 5.637096 42 H 4.201336 2.488410 2.045891 4.770866 11.964190 43 H 4.002419 3.235544 2.078259 4.651182 11.922909 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242962 3.201159 1.544353 0.000000 15 C 3.966648 3.589692 2.541443 1.560577 0.000000 16 C 4.064477 3.705575 3.552962 2.559183 1.394264 17 C 4.459345 4.652155 4.681711 3.823937 2.389019 18 C 4.824323 5.420009 5.066137 4.350311 2.790082 19 C 4.698576 5.305136 4.397916 3.841007 2.409882 20 C 4.253417 4.452871 3.134438 2.574345 1.390423 21 C 5.585264 4.610306 2.506033 1.469752 2.417964 22 C 6.775964 5.524655 3.588272 2.558661 3.596288 23 C 8.813086 7.231802 5.651250 4.719029 5.815520 24 C 8.981316 7.639052 5.702320 4.777898 5.732288 25 C 10.334505 9.063659 7.020487 6.142932 7.002082 26 C 11.461006 10.047413 8.136059 7.274068 8.207312 27 C 12.716316 11.365981 9.369622 8.529811 9.398749 28 C 12.955044 11.788185 9.628086 8.811058 9.549145 29 C 11.975866 10.968642 8.711499 7.909242 8.541224 30 C 10.638027 9.598364 7.372884 6.539485 7.214844 31 C 14.323207 13.195155 10.999322 10.203654 10.900706 32 H 1.077153 3.124716 4.438687 5.190838 4.706595 33 H 3.141974 1.075988 2.843494 3.317127 3.999211 34 H 4.266337 3.489331 3.786310 2.786845 2.173319 35 H 5.591681 6.363416 6.136610 5.429979 3.869445 36 H 5.831385 5.200071 2.907424 2.184689 2.662631 37 H 9.656442 7.964411 6.560893 5.662737 6.774217 38 H 11.453033 9.893884 8.174723 7.318420 8.343832 39 H 13.594587 12.159147 10.247218 9.414888 10.327654 40 H 12.347309 11.495628 9.162489 8.401533 8.912032 41 H 9.913350 9.037563 6.737301 5.927983 6.480453 42 H 3.737488 3.331878 1.083380 2.173862 2.846962 43 H 4.121828 2.788803 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784702 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540996 4.673034 4.970438 4.253572 2.981754 22 C 4.475798 5.647035 6.064294 5.460542 4.269868 23 C 6.406814 7.599129 8.194003 7.753778 6.631129 24 C 6.516896 7.602644 7.966556 7.359507 6.275652 25 C 7.817195 8.813728 9.057144 8.390318 7.384476 26 C 8.932699 9.965344 10.302357 9.705140 8.691422 27 C 10.153947 11.123636 11.369528 10.729156 9.772017 28 C 10.391233 11.259827 11.335136 10.601973 9.725830 29 C 9.455923 10.260517 10.221293 9.417138 8.582268 30 C 8.134845 8.996865 9.025972 8.239261 7.335589 31 C 11.748588 12.569082 12.582951 11.830880 11.007351 32 H 4.706568 4.813951 5.007570 4.962012 4.780694 33 H 4.037968 5.137476 6.063682 6.005121 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389825 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943739 4.857249 4.845085 3.892707 2.680178 37 H 7.259845 8.457360 9.130690 8.761690 7.655364 38 H 8.973310 10.074153 10.549251 10.039878 8.983866 39 H 11.031515 12.025117 12.331270 11.733333 10.765469 40 H 9.872067 10.579139 10.399875 9.532371 8.788159 41 H 7.472530 8.266583 8.182509 7.322510 6.456861 42 H 4.063703 5.012007 5.101027 4.183375 2.937908 43 H 4.395571 5.620639 6.103745 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719848 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202868 4.253500 2.785636 29 C 6.454685 5.534326 4.955937 3.747019 2.414340 30 C 5.092269 4.153500 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491698 7.731853 9.827941 9.944955 11.274135 33 H 4.645832 5.319024 6.721270 7.304536 8.753977 34 H 3.869499 4.581452 6.217328 6.556885 7.921783 35 H 5.999233 7.050558 9.126282 8.866208 9.894441 36 H 1.080597 2.085191 4.450153 3.861633 4.914791 37 H 4.829346 3.479496 1.077151 2.227079 2.930857 38 H 6.192242 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045626 4.640085 3.394282 40 H 6.933623 6.173887 5.897974 4.612335 3.394990 41 H 4.460961 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886509 6.089343 5.901554 7.094175 43 H 2.826468 3.561687 5.291467 5.482135 6.803179 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434495 13.670145 13.854998 12.829421 11.508829 33 H 9.625366 10.974684 11.514444 10.804047 9.431868 34 H 8.922484 10.199205 10.576873 9.754749 8.413755 35 H 11.135146 12.155780 12.068044 10.938101 9.798294 36 H 6.238318 7.306446 7.293365 6.203424 4.908000 37 H 2.876397 4.206576 5.251153 5.289075 4.302197 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292283 9.440323 9.551282 8.536397 7.252267 43 H 7.806078 9.058909 9.422061 8.615450 7.289867 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933980 4.153352 0.000000 34 H 11.961170 4.989870 3.570829 0.000000 35 H 13.271866 5.609243 7.027136 4.251742 0.000000 36 H 8.608655 6.637570 5.409975 4.506867 5.821176 37 H 6.581521 10.688771 7.349295 6.961842 10.046845 38 H 4.567918 12.460968 9.366739 8.833862 11.410894 39 H 2.664446 14.569350 11.702439 11.008875 13.118452 40 H 2.667201 13.146640 11.418662 10.271006 11.058537 41 H 4.585073 10.736519 8.980970 7.865112 8.942089 42 H 10.873259 4.576695 3.828177 4.524064 6.135247 43 H 10.797519 5.146774 2.781333 4.432923 7.180856 36 37 38 39 40 36 H 0.000000 37 H 5.524447 0.000000 38 H 6.590574 2.205558 0.000000 39 H 8.304421 4.648919 2.447808 0.000000 40 H 6.525620 6.310321 4.944784 4.290253 0.000000 41 H 4.099294 4.782056 4.286275 4.943659 2.474105 42 H 2.673878 7.060793 8.459095 10.369255 8.874963 43 H 3.380085 6.114639 7.755290 9.875820 9.147310 41 42 43 41 H 0.000000 42 H 6.515693 0.000000 43 H 6.775986 1.779838 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): 0.3357453 0.0584790 0.0557241 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 2822.9049880074 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 = 2822.8697703321 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000041 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1918. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2878 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3047 2903. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000617 -0.000000104 -0.000000492 2 9 -0.000001626 0.000001485 0.000000688 3 9 0.000000293 -0.000000055 0.000000021 4 8 -0.000001041 0.000000073 -0.000000200 5 1 -0.000001120 0.000000353 -0.000000080 6 7 -0.000002784 -0.000000195 -0.000000889 7 7 -0.000000654 -0.000000329 -0.000000686 8 7 -0.000001724 -0.000000413 -0.000000833 9 7 0.000000527 -0.000000171 0.000000085 10 7 0.000003090 -0.000000311 0.000000860 11 6 -0.000001305 -0.000000204 -0.000000798 12 6 -0.000000708 -0.000000517 -0.000000865 13 6 -0.000000787 -0.000000524 -0.000000743 14 6 -0.000000539 -0.000000235 -0.000000196 15 6 -0.000000733 0.000000576 0.000000088 16 6 -0.000001176 0.000000714 0.000000201 17 6 -0.000001157 0.000001031 0.000000478 18 6 -0.000000654 0.000001122 0.000000693 19 6 -0.000000193 0.000000696 0.000000531 20 6 -0.000000293 0.000000332 0.000000272 21 6 -0.000000043 -0.000000152 -0.000000131 22 6 0.000000102 -0.000000090 -0.000000098 23 6 0.000000104 -0.000000144 0.000000003 24 6 0.000000475 -0.000000183 -0.000000023 25 6 0.000001101 -0.000000232 0.000000258 26 6 0.000001103 -0.000000253 0.000000191 27 6 0.000001651 -0.000000314 0.000000315 28 6 0.000002119 -0.000000236 0.000000566 29 6 0.000002128 -0.000000225 0.000000574 30 6 0.000001619 -0.000000147 0.000000464 31 6 0.000002701 -0.000000305 0.000000716 32 1 -0.000001694 -0.000000147 -0.000000742 33 1 -0.000001834 -0.000000387 -0.000001018 34 1 -0.000001494 0.000000777 0.000000038 35 1 -0.000000728 0.000001419 0.000000960 36 1 0.000000391 -0.000000128 -0.000000003 37 1 -0.000000101 -0.000000191 -0.000000194 38 1 0.000000733 -0.000000298 0.000000006 39 1 0.000001636 -0.000000343 0.000000306 40 1 0.000002525 -0.000000178 0.000000769 41 1 0.000001596 -0.000000137 0.000000468 42 1 -0.000000226 -0.000000629 -0.000000614 43 1 -0.000000662 -0.000000800 -0.000000948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003090 RMS 0.000000899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000422 RMS 0.000000075 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 28 DE= 3.73D-11 DEPred=-1.78D-11 R=-2.10D+00 Trust test=-2.10D+00 RLast= 9.15D-05 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 1 ITU= 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00514 0.00598 0.00972 0.01107 Eigenvalues --- 0.01224 0.01281 0.01531 0.01633 0.01840 Eigenvalues --- 0.01858 0.01888 0.01950 0.02081 0.02118 Eigenvalues --- 0.02123 0.02182 0.02188 0.02210 0.02222 Eigenvalues --- 0.02225 0.02235 0.02253 0.02258 0.02303 Eigenvalues --- 0.02331 0.02362 0.02449 0.02496 0.02516 Eigenvalues --- 0.02600 0.03243 0.03840 0.04711 0.05326 Eigenvalues --- 0.05570 0.06428 0.06883 0.06997 0.07701 Eigenvalues --- 0.07970 0.08211 0.09275 0.12254 0.12792 Eigenvalues --- 0.15355 0.15900 0.15926 0.15967 0.15995 Eigenvalues --- 0.16001 0.16008 0.16022 0.16051 0.16146 Eigenvalues --- 0.16255 0.17301 0.20273 0.21970 0.22045 Eigenvalues --- 0.22904 0.23090 0.23386 0.23541 0.23667 Eigenvalues --- 0.23971 0.24274 0.24642 0.24931 0.25049 Eigenvalues --- 0.25108 0.25330 0.25681 0.25893 0.26429 Eigenvalues --- 0.27822 0.29166 0.33136 0.33718 0.34848 Eigenvalues --- 0.34957 0.35452 0.35477 0.35802 0.35864 Eigenvalues --- 0.35877 0.35913 0.35957 0.36086 0.36170 Eigenvalues --- 0.36350 0.36454 0.37000 0.38655 0.40715 Eigenvalues --- 0.40831 0.41333 0.42123 0.42286 0.42967 Eigenvalues --- 0.43975 0.45156 0.45418 0.46178 0.46456 Eigenvalues --- 0.46892 0.47239 0.47381 0.47741 0.49594 Eigenvalues --- 0.50267 0.51946 0.52333 0.52588 0.53304 Eigenvalues --- 0.54325 0.55138 0.55405 0.56011 0.57025 Eigenvalues --- 0.60800 0.66917 1.28821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.04418370D-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= 9.99470573D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48830 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 -0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 -0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 -0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 0.00000 0.00000 2.09286 A28 2.11817 -0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 -0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12214 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 -0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 -0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00377 -0.00000 0.00000 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0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 0.00000 0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 0.00000 0.00000 -0.89022 D37 -2.98596 -0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06820 -0.00000 0.00000 0.00000 0.00000 -0.06820 D40 -3.11766 -0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 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0.00000 0.00000 0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 0.00000 0.00000 0.00000 0.00000 -3.10669 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07507 0.00000 0.00000 0.00005 0.00005 -3.07503 D80 0.06707 0.00000 0.00000 0.00004 0.00004 0.06711 D81 0.07811 0.00000 0.00000 0.00005 0.00005 0.07816 D82 -3.06293 0.00000 0.00000 0.00005 0.00005 -3.06289 D83 -3.13840 -0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.649427D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233467 5.334818 7.763214 2 9 0 -0.209874 7.357464 1.458834 3 9 0 3.035391 10.100011 4.839442 4 8 0 2.786668 5.893093 5.091417 5 1 0 1.841208 5.708171 5.039601 6 7 0 4.846988 6.242488 1.499962 7 7 0 4.806171 8.242547 2.548201 8 7 0 4.711674 7.233157 3.441766 9 7 0 1.918369 7.707937 8.768186 10 7 0 -0.159758 9.190520 15.909511 11 6 0 4.889059 7.595864 1.404003 12 6 0 4.725130 6.052917 2.797283 13 6 0 4.466987 7.506986 4.832562 14 6 0 2.978489 7.285975 5.179771 15 6 0 2.077011 8.054427 4.163789 16 6 0 1.283489 7.344930 3.263284 17 6 0 0.549890 8.050025 2.326591 18 6 0 0.525052 9.443464 2.307299 19 6 0 1.348623 10.127440 3.174042 20 6 0 2.124191 9.440050 4.058437 21 6 0 2.626808 7.812877 6.505993 22 6 0 2.252289 7.097362 7.625952 23 6 0 1.777278 5.495468 9.377437 24 6 0 1.657970 6.836585 9.749517 25 6 0 1.270649 7.320232 11.080425 26 6 0 1.068399 6.441365 12.147569 27 6 0 0.700317 6.918351 13.391496 28 6 0 0.530017 8.292023 13.583794 29 6 0 0.732250 9.179786 12.523071 30 6 0 1.099789 8.692671 11.283589 31 6 0 0.149377 8.788414 14.867566 32 1 0 4.989794 8.118156 0.467348 33 1 0 4.646969 5.111123 3.311739 34 1 0 1.269193 6.266406 3.229054 35 1 0 -0.182926 9.937137 1.649691 36 1 0 2.643796 8.886338 6.628799 37 1 0 1.608233 4.622607 9.985543 38 1 0 1.201761 5.377085 12.017795 39 1 0 0.545722 6.235932 14.214101 40 1 0 0.599886 10.240730 12.676270 41 1 0 1.258049 9.368506 10.456531 42 1 0 4.749546 8.536196 5.018574 43 1 0 5.061609 6.838367 5.451952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057352 0.000000 3 F 5.647883 5.429717 0.000000 4 O 2.784996 4.931461 4.221790 0.000000 5 H 2.776927 4.443985 4.555700 0.964768 0.000000 6 N 6.847093 5.178486 5.414287 4.155182 4.674319 7 N 6.501542 5.208723 3.440294 4.008275 4.628299 8 N 5.331051 5.307458 3.603093 2.867536 3.621911 9 N 2.596334 7.620950 4.733369 4.191210 4.231710 10 N 9.325027 14.566561 11.557793 11.686985 11.588165 11 C 7.252865 5.104798 4.637788 4.573455 5.105914 12 C 5.602189 5.277078 4.837831 3.007695 3.669312 13 C 4.277341 5.768660 2.961975 2.344169 3.189565 14 C 3.322085 4.900627 2.835112 1.408801 1.950006 15 C 4.514046 3.610039 2.357841 2.456719 2.515466 16 C 5.019200 2.342292 3.625453 2.776589 2.478978 17 C 6.305842 1.345320 4.085900 4.159302 3.809489 18 C 7.040359 2.368840 3.625549 5.046915 4.811461 19 C 6.694226 3.611594 2.370548 4.865592 4.822125 20 C 5.530844 4.067304 1.369600 3.753242 3.869068 21 C 2.806438 5.807580 2.859251 2.390010 2.682771 22 C 1.767981 6.645543 4.170585 2.856518 2.964464 23 C 1.685121 8.373773 6.586203 4.421193 4.343518 24 C 2.555758 8.514434 6.054426 4.884878 4.846669 25 C 3.984066 9.734904 7.056299 6.340604 6.278203 26 C 4.669519 10.803809 8.406157 7.283017 7.187351 27 C 6.044476 11.975379 9.418766 8.619474 8.515886 28 C 6.747293 12.183411 9.274126 9.108667 9.022125 29 C 6.300291 11.252813 8.073996 8.381674 8.323714 30 C 4.995342 10.001190 6.874168 7.001871 6.960196 31 C 8.169613 13.489655 10.517254 10.531443 10.437389 32 H 8.280940 5.347733 5.182919 5.584503 6.052035 33 H 5.068595 5.662882 5.460776 2.690622 3.348771 34 H 4.728243 2.551809 4.517670 2.431150 1.979118 35 H 8.024678 2.586864 4.534160 6.084263 5.785566 36 H 3.750808 6.099953 2.197305 3.368007 3.642862 37 H 2.415970 9.137272 7.649908 5.191852 5.069030 38 H 4.378089 10.835417 8.786181 7.124107 7.015247 39 H 6.728628 12.826753 10.440967 9.400146 9.280531 40 H 7.132649 11.610332 8.207762 9.011879 8.966810 41 H 4.947326 9.335825 5.936811 6.572642 6.563631 42 H 4.910449 6.217476 2.327215 3.293051 4.056673 43 H 3.949807 6.633475 3.888322 2.489756 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184110 1.351391 0.000000 9 N 7.971916 6.878476 6.033135 0.000000 10 N 15.536844 14.285788 13.528001 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205242 1.344807 6.802109 14.340057 13 C 3.584631 2.423717 1.438460 4.693077 12.121876 14 C 4.256894 3.343742 2.455073 3.765452 11.340336 15 C 4.248749 3.177078 2.852587 4.620141 12.010655 16 C 4.125919 3.704908 3.434647 5.553269 12.861424 17 C 4.734508 4.266392 4.385355 6.594233 13.649177 18 C 5.438490 4.452888 4.868293 6.833480 13.621789 19 C 5.489440 3.987372 4.445072 6.121524 12.858663 20 C 4.917705 3.302702 3.456259 5.022382 12.071730 21 C 5.696988 4.538541 3.751297 2.372850 9.903990 22 C 6.707535 5.798044 4.855350 1.337537 8.877874 23 C 8.487389 7.959844 6.845615 2.299156 7.750711 24 C 8.864420 7.984163 7.019266 1.337936 6.840371 25 C 10.282850 9.281672 8.378386 2.432346 5.372533 26 C 11.299948 10.457680 9.470555 3.707679 4.818551 27 C 12.611910 11.669987 10.732531 4.845833 3.498983 28 C 12.994454 11.835213 11.021261 5.045667 2.586899 29 C 12.127148 10.815418 10.104221 4.203852 3.501967 30 C 10.759380 9.499836 8.756146 2.822592 4.820111 31 C 14.395907 13.181444 12.400899 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630348 14.087227 34 H 3.973783 4.108395 3.581973 5.760332 13.091461 35 H 6.242827 5.345095 5.871980 7.749694 14.279372 36 H 6.176486 4.662791 4.143225 2.547911 9.699694 37 H 9.225976 8.868193 7.698528 3.331277 7.686678 38 H 11.165187 10.529760 9.450543 4.062801 5.616181 39 H 13.422007 12.580587 11.592792 5.805941 3.478751 40 H 12.606891 11.147348 10.546486 4.840099 3.483367 41 H 10.142613 8.740631 8.105194 2.458458 5.637096 42 H 4.201336 2.488410 2.045891 4.770866 11.964193 43 H 4.002419 3.235543 2.078259 4.651185 11.922913 11 12 13 14 15 11 C 0.000000 12 C 2.085375 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242963 3.201162 1.544353 0.000000 15 C 3.966650 3.589696 2.541444 1.560577 0.000000 16 C 4.064484 3.705583 3.552965 2.559184 1.394264 17 C 4.459352 4.652163 4.681713 3.823938 2.389019 18 C 4.824326 5.420014 5.066138 4.350311 2.790082 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574345 1.390423 21 C 5.585264 4.610308 2.506033 1.469751 2.417963 22 C 6.775965 5.524658 3.588273 2.558660 3.596285 23 C 8.813087 7.231806 5.651251 4.719028 5.815517 24 C 8.981316 7.639055 5.702321 4.777897 5.732285 25 C 10.334506 9.063662 7.020488 6.142932 7.002080 26 C 11.461000 10.047409 8.136048 7.274065 8.207315 27 C 12.716312 11.365978 9.369613 8.529809 9.398752 28 C 12.955045 11.788189 9.628088 8.811059 9.549144 29 C 11.975873 10.968653 8.711512 7.909245 8.541218 30 C 10.638034 9.598374 7.372898 6.539488 7.214837 31 C 14.323209 13.195159 10.999324 10.203655 10.900705 32 H 1.077153 3.124717 4.438687 5.190838 4.706595 33 H 3.141975 1.075989 2.843494 3.317130 3.999214 34 H 4.266345 3.489342 3.786313 2.786846 2.173320 35 H 5.591686 6.363422 6.136611 5.429979 3.869445 36 H 5.831383 5.200072 2.907423 2.184689 2.662630 37 H 9.656444 7.964416 6.560894 5.662736 6.774214 38 H 11.453022 9.893873 8.174702 7.318415 8.343838 39 H 13.594580 12.159140 10.247203 9.414885 10.327659 40 H 12.347321 11.495643 9.162510 8.401537 8.912023 41 H 9.913362 9.037580 6.737326 5.927988 6.480440 42 H 3.737488 3.331877 1.083380 2.173862 2.846963 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784702 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540995 4.673032 4.970435 4.253570 2.981753 22 C 4.475794 5.647030 6.064290 5.460539 4.269866 23 C 6.406809 7.599123 8.193998 7.753775 6.631127 24 C 6.516891 7.602638 7.966551 7.359504 6.275651 25 C 7.817191 8.813722 9.057139 8.390315 7.384476 26 C 8.932705 9.965352 10.302366 9.705146 8.691426 27 C 10.153952 11.123643 11.369536 10.729162 9.772020 28 C 10.391229 11.259821 11.335131 10.601972 9.725831 29 C 9.455909 10.260497 10.221274 9.417128 8.582265 30 C 8.134829 8.996843 9.025951 8.239249 7.335584 31 C 11.748584 12.569076 12.582946 11.830879 11.007352 32 H 4.706574 4.813957 5.007573 4.962010 4.780690 33 H 4.037975 5.137482 6.063685 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862242 3.389825 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943738 4.857248 4.845083 3.892705 2.680177 37 H 7.259840 8.457354 9.130684 8.761686 7.655362 38 H 8.973324 10.074173 10.549270 10.039890 8.983871 39 H 11.031526 12.025133 12.331286 11.733345 10.765475 40 H 9.872046 10.579109 10.399846 9.532355 8.788154 41 H 7.472503 8.266546 8.182474 7.322488 6.456851 42 H 4.063706 5.012010 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103747 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500889 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092274 4.153502 3.783453 2.471842 1.397876 31 C 8.775264 7.728058 6.605685 5.681542 4.213698 32 H 6.491697 7.731853 9.827942 9.944955 11.274135 33 H 4.645835 5.319029 6.721275 7.304541 8.753981 34 H 3.869499 4.581449 6.217323 6.556881 7.921779 35 H 5.999230 7.050552 9.126275 8.866201 9.894434 36 H 1.080597 2.085192 4.450153 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192237 4.832313 2.704944 2.735571 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933629 6.173890 5.897972 4.612335 3.394989 41 H 4.460968 3.762816 4.053945 2.659028 2.141221 42 H 2.691025 3.886508 6.089342 5.901554 7.094175 43 H 2.826469 3.561689 5.291469 5.482137 6.803182 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434490 13.670141 13.854999 12.829426 11.508834 33 H 9.625362 10.974682 11.514449 10.804058 9.431880 34 H 8.922491 10.199210 10.576868 9.754734 8.413738 35 H 11.135156 12.155788 12.068037 10.938077 9.798268 36 H 6.238316 7.306446 7.293368 6.203431 4.908007 37 H 2.876397 4.206575 5.251150 5.289071 4.302193 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292269 9.440312 9.551284 8.536412 7.252283 43 H 7.806064 9.058898 9.422065 8.615469 7.289887 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933984 4.153353 0.000000 34 H 11.961166 4.989877 3.570838 0.000000 35 H 13.271859 5.609248 7.027141 4.251742 0.000000 36 H 8.608658 6.637567 5.409976 4.506866 5.821173 37 H 6.581517 10.688773 7.349301 6.961837 10.046837 38 H 4.567919 12.460958 9.366728 8.833878 11.410917 39 H 2.664446 14.569343 11.702432 11.008887 13.118470 40 H 2.667201 13.146649 11.418678 10.270984 11.058500 41 H 4.585073 10.736529 8.980988 7.865085 8.942046 42 H 10.873261 4.576695 3.828177 4.524067 6.135250 43 H 10.797523 5.146775 2.781333 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590568 2.205562 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525630 6.310316 4.944784 4.290253 0.000000 41 H 4.099306 4.782052 4.286275 4.943659 2.474105 42 H 2.673875 7.060793 8.459068 10.369236 8.874988 43 H 3.380085 6.114642 7.755260 9.875800 9.147340 41 42 43 41 H 0.000000 42 H 6.515724 0.000000 43 H 6.776023 1.779838 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): 0.3357452 0.0584790 0.0557241 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 2822.9049813334 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 = 2822.8697636625 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000042 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1691 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1708 197. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000395 -0.000000226 -0.000000225 2 9 -0.000001625 0.000001469 0.000000686 3 9 0.000000254 0.000000067 0.000000156 4 8 -0.000001192 0.000000081 -0.000000540 5 1 -0.000001143 0.000000293 -0.000000211 6 7 -0.000001323 -0.000000346 -0.000000830 7 7 -0.000001541 -0.000000335 -0.000000645 8 7 -0.000000430 -0.000000337 -0.000000594 9 7 0.000000551 -0.000000155 0.000000129 10 7 0.000003083 -0.000000310 0.000000877 11 6 -0.000001688 -0.000000368 -0.000000707 12 6 -0.000002634 -0.000000254 -0.000001233 13 6 -0.000000439 -0.000000444 -0.000000750 14 6 -0.000000362 -0.000000176 -0.000000325 15 6 -0.000000717 0.000000374 0.000000002 16 6 -0.000001094 0.000000678 0.000000339 17 6 -0.000001161 0.000001020 0.000000460 18 6 -0.000000725 0.000001168 0.000000704 19 6 -0.000000209 0.000000776 0.000000567 20 6 -0.000000207 0.000000276 0.000000108 21 6 -0.000000119 0.000000032 0.000000057 22 6 -0.000000062 -0.000000074 -0.000000110 23 6 -0.000000094 -0.000000134 -0.000000076 24 6 0.000000687 -0.000000193 -0.000000084 25 6 0.000001082 -0.000000253 0.000000241 26 6 0.000001107 -0.000000275 0.000000198 27 6 0.000001617 -0.000000374 0.000000306 28 6 0.000002103 -0.000000203 0.000000630 29 6 0.000002162 -0.000000199 0.000000554 30 6 0.000001604 -0.000000117 0.000000463 31 6 0.000002726 -0.000000312 0.000000662 32 1 -0.000001645 -0.000000169 -0.000000709 33 1 -0.000001861 -0.000000382 -0.000001010 34 1 -0.000001461 0.000000726 0.000000128 35 1 -0.000000692 0.000001409 0.000000956 36 1 0.000000379 -0.000000162 0.000000009 37 1 -0.000000111 -0.000000160 -0.000000227 38 1 0.000000705 -0.000000275 0.000000017 39 1 0.000001630 -0.000000336 0.000000286 40 1 0.000002541 -0.000000177 0.000000770 41 1 0.000001623 -0.000000139 0.000000483 42 1 -0.000000211 -0.000000695 -0.000000617 43 1 -0.000000711 -0.000000787 -0.000000894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003083 RMS 0.000000900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000078 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 29 DE= -5.00D-11 DEPred=-1.65D-11 R= 3.03D+00 Trust test= 3.03D+00 RLast= 9.64D-05 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= 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00099 0.00521 0.00603 0.00946 0.01118 Eigenvalues --- 0.01224 0.01281 0.01532 0.01632 0.01840 Eigenvalues --- 0.01855 0.01885 0.01951 0.02082 0.02118 Eigenvalues --- 0.02123 0.02182 0.02187 0.02201 0.02223 Eigenvalues --- 0.02226 0.02235 0.02253 0.02258 0.02301 Eigenvalues --- 0.02331 0.02362 0.02448 0.02498 0.02516 Eigenvalues --- 0.02603 0.03272 0.03843 0.04725 0.05324 Eigenvalues --- 0.05569 0.06428 0.06821 0.06965 0.07711 Eigenvalues --- 0.07959 0.08206 0.09278 0.12252 0.12791 Eigenvalues --- 0.15346 0.15890 0.15933 0.15967 0.15995 Eigenvalues --- 0.16002 0.16008 0.16020 0.16057 0.16144 Eigenvalues --- 0.16272 0.17305 0.20219 0.21958 0.22047 Eigenvalues --- 0.22929 0.23104 0.23405 0.23509 0.23665 Eigenvalues --- 0.23965 0.24280 0.24631 0.24931 0.25057 Eigenvalues --- 0.25120 0.25323 0.25703 0.25897 0.26438 Eigenvalues --- 0.27850 0.29170 0.33010 0.33732 0.34828 Eigenvalues --- 0.34953 0.35451 0.35474 0.35802 0.35865 Eigenvalues --- 0.35877 0.35913 0.35956 0.36088 0.36174 Eigenvalues --- 0.36352 0.36453 0.37001 0.38673 0.40727 Eigenvalues --- 0.40901 0.41351 0.42134 0.42291 0.42968 Eigenvalues --- 0.43959 0.45169 0.45460 0.46180 0.46466 Eigenvalues --- 0.46882 0.47239 0.47383 0.47730 0.49618 Eigenvalues --- 0.50244 0.51896 0.52327 0.52602 0.53326 Eigenvalues --- 0.54339 0.55146 0.55456 0.56041 0.57042 Eigenvalues --- 0.60815 0.67045 1.28835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.07139637D-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= 9.92936765D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 -0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 -0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48830 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 -0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 -0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 -0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 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2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12214 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 -0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 0.00000 0.00000 0.00000 0.00000 1.29197 D8 0.00376 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-3.13765 D63 -3.10149 -0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 -0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 0.00000 0.00000 0.00000 0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00001 -0.00001 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07503 -0.00000 0.00000 -0.00005 -0.00005 -3.07508 D80 0.06711 -0.00000 0.00000 -0.00005 -0.00005 0.06706 D81 0.07816 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-0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.815137D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233488 5.334818 7.763219 2 9 0 -0.209874 7.357439 1.458836 3 9 0 3.035370 10.100016 4.839443 4 8 0 2.786681 5.893095 5.091416 5 1 0 1.841221 5.708165 5.039600 6 7 0 4.846998 6.242497 1.499962 7 7 0 4.806156 8.242559 2.548196 8 7 0 4.711674 7.233169 3.441764 9 7 0 1.918372 7.707936 8.768187 10 7 0 -0.159763 9.190524 15.909508 11 6 0 4.889053 7.595873 1.404000 12 6 0 4.725135 6.052928 2.797283 13 6 0 4.466988 7.507000 4.832560 14 6 0 2.978492 7.285978 5.179771 15 6 0 2.077008 8.054423 4.163789 16 6 0 1.283491 7.344918 3.263286 17 6 0 0.549885 8.050007 2.326593 18 6 0 0.525036 9.443446 2.307299 19 6 0 1.348602 10.127429 3.174042 20 6 0 2.124177 9.440046 4.058436 21 6 0 2.626809 7.812878 6.505994 22 6 0 2.252296 7.097362 7.625953 23 6 0 1.777293 5.495466 9.377440 24 6 0 1.657977 6.836583 9.749519 25 6 0 1.270652 7.320231 11.080426 26 6 0 1.068344 6.441360 12.147556 27 6 0 0.700260 6.918348 13.391482 28 6 0 0.530016 8.292025 13.583793 29 6 0 0.732307 9.179791 12.523083 30 6 0 1.099846 8.692675 11.283602 31 6 0 0.149373 8.788417 14.867564 32 1 0 4.989784 8.118165 0.467345 33 1 0 4.646983 5.111135 3.311742 34 1 0 1.269203 6.266394 3.229057 35 1 0 -0.182945 9.937113 1.649690 36 1 0 2.643788 8.886339 6.628799 37 1 0 1.608259 4.622604 9.985548 38 1 0 1.201659 5.377076 12.017771 39 1 0 0.545619 6.235925 14.214075 40 1 0 0.599986 10.240740 12.676293 41 1 0 1.258150 9.368513 10.456555 42 1 0 4.749539 8.536212 5.018571 43 1 0 5.061615 6.838386 5.451950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057354 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.785000 4.931458 4.221791 0.000000 5 H 2.776934 4.443980 4.555700 0.964768 0.000000 6 N 6.847094 5.178489 5.414294 4.155181 4.674317 7 N 6.501541 5.208714 3.440297 4.008270 4.628291 8 N 5.331052 5.307455 3.603097 2.867534 3.621908 9 N 2.596334 7.620950 4.733367 4.191211 4.231713 10 N 9.325028 14.566558 11.557785 11.686988 11.588169 11 C 7.252865 5.104793 4.637794 4.573451 5.105908 12 C 5.602187 5.277073 4.837834 3.007690 3.669305 13 C 4.277342 5.768658 2.961977 2.344169 3.189565 14 C 3.322086 4.900626 2.835113 1.408802 1.950007 15 C 4.514048 3.610039 2.357842 2.456718 2.515465 16 C 5.019202 2.342292 3.625454 2.776586 2.478975 17 C 6.305844 1.345320 4.085901 4.159299 3.809485 18 C 7.040361 2.368841 3.625549 5.046913 4.811458 19 C 6.694228 3.611595 2.370549 4.865591 4.822123 20 C 5.530846 4.067304 1.369600 3.753241 3.869067 21 C 2.806438 5.807580 2.859250 2.390011 2.682773 22 C 1.767981 6.645544 4.170585 2.856520 2.964469 23 C 1.685121 8.373773 6.586202 4.421196 4.343523 24 C 2.555758 8.514433 6.054424 4.884881 4.846673 25 C 3.984066 9.734902 7.056295 6.340607 6.278207 26 C 4.669519 10.803785 8.406157 7.283021 7.187347 27 C 6.044477 11.975357 9.418764 8.619477 8.515883 28 C 6.747294 12.183409 9.274119 9.108670 9.022130 29 C 6.300292 11.252832 8.073985 8.381676 8.323725 30 C 4.995343 10.001212 6.874158 7.001873 6.960209 31 C 8.169615 13.489653 10.517247 10.531446 10.437393 32 H 8.280940 5.347728 5.182925 5.584499 6.052029 33 H 5.068593 5.662879 5.460778 2.690618 3.348766 34 H 4.728245 2.551809 4.517670 2.431146 1.979113 35 H 8.024680 2.586864 4.534160 6.084261 5.785562 36 H 3.750808 6.099954 2.197303 3.368008 3.642864 37 H 2.415969 9.137272 7.649907 5.191854 5.069035 38 H 4.378090 10.835376 8.786185 7.124112 7.015236 39 H 6.728629 12.826717 10.440967 9.400149 9.280523 40 H 7.132650 11.610367 8.207747 9.011881 8.966826 41 H 4.947326 9.335869 5.936797 6.572644 6.563651 42 H 4.910451 6.217474 2.327219 3.293051 4.056674 43 H 3.949808 6.633473 3.888324 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878474 6.033135 0.000000 10 N 15.536844 14.285785 13.528000 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441606 12 C 1.316749 2.205241 1.344807 6.802107 14.340055 13 C 3.584632 2.423716 1.438460 4.693078 12.121875 14 C 4.256896 3.343739 2.455072 3.765453 11.340335 15 C 4.248753 3.177072 2.852586 4.620140 12.010653 16 C 4.125922 3.704900 3.434645 5.553269 12.861422 17 C 4.734511 4.266383 4.385353 6.594232 13.649174 18 C 5.438495 4.452881 4.868292 6.833480 13.621784 19 C 5.489446 3.987368 4.445072 6.121523 12.858657 20 C 4.917710 3.302698 3.456260 5.022381 12.071725 21 C 5.696989 4.538540 3.751297 2.372850 9.903988 22 C 6.707536 5.798042 4.855350 1.337537 8.877873 23 C 8.487391 7.959843 6.845616 2.299155 7.750713 24 C 8.864422 7.984162 7.019267 1.337936 6.840372 25 C 10.282852 9.281671 8.378387 2.432345 5.372534 26 C 11.299957 10.457689 9.470566 3.707681 4.818551 27 C 12.611917 11.669994 10.732541 4.845833 3.498983 28 C 12.994455 11.835211 11.021260 5.045666 2.586899 29 C 12.127142 10.815407 10.104210 4.203850 3.501967 30 C 10.759374 9.499824 8.756134 2.822589 4.820111 31 C 14.395908 13.181442 12.400898 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630346 14.087226 34 H 3.973784 4.108386 3.581970 5.760332 13.091459 35 H 6.242831 5.345087 5.871979 7.749694 14.279367 36 H 6.176488 4.662790 4.143225 2.547910 9.699690 37 H 9.225977 8.868191 7.698529 3.331277 7.686683 38 H 11.165203 10.529779 9.450565 4.062805 5.616180 39 H 13.422018 12.580600 11.592808 5.805942 3.478751 40 H 12.606880 11.147329 10.546467 4.840096 3.483368 41 H 10.142601 8.740610 8.105172 2.458454 5.637096 42 H 4.201337 2.488410 2.045891 4.770867 11.964192 43 H 4.002418 3.235545 2.078259 4.651185 11.922913 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201159 1.544353 0.000000 15 C 3.966648 3.589693 2.541443 1.560577 0.000000 16 C 4.064480 3.705578 3.552963 2.559183 1.394264 17 C 4.459348 4.652159 4.681712 3.823937 2.389019 18 C 4.824325 5.420011 5.066138 4.350311 2.790081 19 C 4.698575 5.305137 4.397916 3.841007 2.409882 20 C 4.253415 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610307 2.506033 1.469752 2.417963 22 C 6.775965 5.524656 3.588274 2.558661 3.596286 23 C 8.813087 7.231805 5.651253 4.719029 5.815518 24 C 8.981317 7.639054 5.702323 4.777898 5.732285 25 C 10.334506 9.063662 7.020489 6.142932 7.002079 26 C 11.461008 10.047418 8.136064 7.274068 8.207308 27 C 12.716318 11.365985 9.369626 8.529812 9.398745 28 C 12.955044 11.788188 9.628088 8.811058 9.549142 29 C 11.975865 10.968643 8.711499 7.909242 8.541222 30 C 10.638026 9.598364 7.372884 6.539485 7.214842 31 C 14.323207 13.195157 10.999324 10.203654 10.900702 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317128 3.999213 34 H 4.266340 3.489335 3.786311 2.786845 2.173320 35 H 5.591683 6.363419 6.136611 5.429979 3.869445 36 H 5.831384 5.200071 2.907423 2.184689 2.662630 37 H 9.656443 7.964414 6.560896 5.662737 6.774214 38 H 11.453037 9.893890 8.174730 7.318421 8.343827 39 H 13.594591 12.159152 10.247223 9.414889 10.327649 40 H 12.347307 11.495627 9.162488 8.401532 8.912031 41 H 9.913347 9.037562 6.737298 5.927982 6.480452 42 H 3.737488 3.331878 1.083380 2.173862 2.846963 43 H 4.121828 2.788803 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540995 4.673032 4.970436 4.253571 2.981753 22 C 4.475794 5.647031 6.064290 5.460539 4.269867 23 C 6.406809 7.599122 8.193997 7.753774 6.631127 24 C 6.516890 7.602637 7.966550 7.359503 6.275650 25 C 7.817189 8.813720 9.057137 8.390312 7.384474 26 C 8.932691 9.965333 10.302347 9.705133 8.691419 27 C 10.153939 11.123625 11.369517 10.729149 9.772013 28 C 10.391227 11.259819 11.335127 10.601967 9.725827 29 C 9.455919 10.260512 10.221287 9.417134 8.582265 30 C 8.134842 8.996860 9.025967 8.239258 7.335587 31 C 11.748582 12.569073 12.582942 11.830873 11.007348 32 H 4.706571 4.813954 5.007572 4.962012 4.780692 33 H 4.037972 5.137480 6.063684 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389825 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943738 4.857248 4.845084 3.892706 2.680178 37 H 7.259840 8.457354 9.130684 8.761685 7.655362 38 H 8.973300 10.074140 10.549239 10.039870 8.983862 39 H 11.031505 12.025104 12.331258 11.733325 10.765465 40 H 9.872065 10.579135 10.399871 9.532368 8.788158 41 H 7.472529 8.266582 8.182508 7.322509 6.456860 42 H 4.063705 5.012009 5.101028 4.183376 2.937908 43 H 4.395572 5.620640 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719849 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202868 4.253500 2.785636 29 C 6.454685 5.534326 4.955937 3.747019 2.414340 30 C 5.092269 4.153500 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491697 7.731853 9.827942 9.944956 11.274135 33 H 4.645833 5.319027 6.721274 7.304540 8.753980 34 H 3.869498 4.581449 6.217323 6.556880 7.921777 35 H 5.999231 7.050554 9.126274 8.866200 9.894432 36 H 1.080597 2.085191 4.450153 3.861634 4.914792 37 H 4.829346 3.479496 1.077151 2.227080 2.930858 38 H 6.192243 4.832317 2.704943 2.735573 2.158525 39 H 8.138344 6.859896 5.045626 4.640086 3.394282 40 H 6.933622 6.173887 5.897974 4.612335 3.394990 41 H 4.460960 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886510 6.089345 5.901556 7.094177 43 H 2.826469 3.561689 5.291472 5.482139 6.803184 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434496 13.670146 13.854998 12.829419 11.508827 33 H 9.625371 10.974689 11.514448 10.804048 9.431870 34 H 8.922476 10.199196 10.576867 9.754745 8.413752 35 H 11.135133 12.155766 12.068033 10.938094 9.798287 36 H 6.238319 7.306447 7.293365 6.203423 4.907999 37 H 2.876397 4.206577 5.251154 5.289076 4.302198 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292288 9.440328 9.551285 8.536396 7.252266 43 H 7.806086 9.058917 9.422066 8.615452 7.289867 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933983 4.153352 0.000000 34 H 11.961164 4.989873 3.570834 0.000000 35 H 13.271854 5.609246 7.027139 4.251742 0.000000 36 H 8.608655 6.637568 5.409975 4.506866 5.821174 37 H 6.581521 10.688772 7.349299 6.961836 10.046837 38 H 4.567918 12.460971 9.366746 8.833852 11.410879 39 H 2.664446 14.569352 11.702445 11.008865 13.118436 40 H 2.667201 13.146637 11.418662 10.271004 11.058532 41 H 4.585073 10.736516 8.980969 7.865112 8.942087 42 H 10.873261 4.576695 3.828176 4.524065 6.135249 43 H 10.797524 5.146774 2.781332 4.432924 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524447 0.000000 38 H 6.590576 2.205557 0.000000 39 H 8.304422 4.648919 2.447808 0.000000 40 H 6.525619 6.310322 4.944784 4.290253 0.000000 41 H 4.099292 4.782057 4.286275 4.943659 2.474105 42 H 2.673876 7.060795 8.459102 10.369261 8.874960 43 H 3.380085 6.114644 7.755301 9.875830 9.147310 41 42 43 41 H 0.000000 42 H 6.515689 0.000000 43 H 6.775984 1.779838 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): 0.3357451 0.0584790 0.0557241 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 2822.9050622212 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 = 2822.8698445475 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2126 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2105 402. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000613 -0.000000117 -0.000000466 2 9 -0.000001624 0.000001492 0.000000698 3 9 0.000000272 -0.000000059 0.000000012 4 8 -0.000001041 0.000000039 -0.000000209 5 1 -0.000001130 0.000000358 -0.000000090 6 7 -0.000002673 -0.000000219 -0.000000884 7 7 -0.000000729 -0.000000316 -0.000000693 8 7 -0.000001602 -0.000000427 -0.000000809 9 7 0.000000531 -0.000000174 0.000000073 10 7 0.000003089 -0.000000317 0.000000860 11 6 -0.000001329 -0.000000206 -0.000000768 12 6 -0.000000873 -0.000000492 -0.000000906 13 6 -0.000000752 -0.000000526 -0.000000743 14 6 -0.000000554 -0.000000186 -0.000000198 15 6 -0.000000720 0.000000567 0.000000082 16 6 -0.000001176 0.000000714 0.000000198 17 6 -0.000001168 0.000001017 0.000000453 18 6 -0.000000649 0.000001125 0.000000692 19 6 -0.000000175 0.000000680 0.000000558 20 6 -0.000000287 0.000000364 0.000000270 21 6 -0.000000039 -0.000000164 -0.000000116 22 6 0.000000117 -0.000000065 -0.000000110 23 6 0.000000092 -0.000000139 -0.000000019 24 6 0.000000473 -0.000000197 -0.000000000 25 6 0.000001110 -0.000000233 0.000000254 26 6 0.000001108 -0.000000245 0.000000186 27 6 0.000001654 -0.000000307 0.000000318 28 6 0.000002120 -0.000000247 0.000000566 29 6 0.000002124 -0.000000226 0.000000573 30 6 0.000001615 -0.000000150 0.000000470 31 6 0.000002703 -0.000000293 0.000000713 32 1 -0.000001689 -0.000000152 -0.000000740 33 1 -0.000001836 -0.000000392 -0.000001015 34 1 -0.000001494 0.000000770 0.000000044 35 1 -0.000000733 0.000001424 0.000000953 36 1 0.000000382 -0.000000131 -0.000000002 37 1 -0.000000103 -0.000000191 -0.000000189 38 1 0.000000735 -0.000000302 0.000000006 39 1 0.000001638 -0.000000342 0.000000307 40 1 0.000002522 -0.000000179 0.000000770 41 1 0.000001592 -0.000000135 0.000000467 42 1 -0.000000228 -0.000000629 -0.000000616 43 1 -0.000000660 -0.000000794 -0.000000948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003089 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000066 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 30 DE= 2.50D-11 DEPred=-1.82D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00101 0.00512 0.00600 0.00942 0.01114 Eigenvalues --- 0.01215 0.01280 0.01534 0.01631 0.01840 Eigenvalues --- 0.01860 0.01891 0.01948 0.02081 0.02119 Eigenvalues --- 0.02123 0.02182 0.02188 0.02200 0.02223 Eigenvalues --- 0.02226 0.02236 0.02253 0.02259 0.02305 Eigenvalues --- 0.02331 0.02361 0.02450 0.02499 0.02517 Eigenvalues --- 0.02602 0.03358 0.03829 0.04717 0.05331 Eigenvalues --- 0.05568 0.06431 0.06879 0.07003 0.07709 Eigenvalues --- 0.07951 0.08212 0.09273 0.12257 0.12795 Eigenvalues --- 0.15357 0.15893 0.15935 0.15967 0.15995 Eigenvalues --- 0.16002 0.16008 0.16021 0.16062 0.16149 Eigenvalues --- 0.16281 0.17347 0.20162 0.21960 0.22049 Eigenvalues --- 0.22883 0.23059 0.23420 0.23537 0.23666 Eigenvalues --- 0.23971 0.24290 0.24655 0.24932 0.25059 Eigenvalues --- 0.25121 0.25339 0.25714 0.25897 0.26449 Eigenvalues --- 0.27857 0.29202 0.33079 0.33755 0.34832 Eigenvalues --- 0.34953 0.35452 0.35480 0.35802 0.35864 Eigenvalues --- 0.35877 0.35915 0.35956 0.36091 0.36176 Eigenvalues --- 0.36351 0.36458 0.36991 0.38719 0.40731 Eigenvalues --- 0.40878 0.41349 0.42146 0.42299 0.42969 Eigenvalues --- 0.43935 0.45172 0.45465 0.46185 0.46485 Eigenvalues --- 0.46885 0.47238 0.47388 0.47740 0.49616 Eigenvalues --- 0.50261 0.51945 0.52342 0.52598 0.53374 Eigenvalues --- 0.54323 0.55032 0.55496 0.56065 0.57039 Eigenvalues --- 0.60763 0.66972 1.28842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-7.91481550D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00609990D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 -0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 -0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 -0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 0.00000 0.00000 2.09286 A28 2.11817 -0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 0.00000 0.00000 2.04308 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12214 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 -0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 -0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00377 -0.00000 0.00000 -0.00001 -0.00001 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01235 0.00000 0.00000 0.00001 0.00001 -0.01234 D11 3.13179 0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00001 0.00001 -0.01354 D13 -3.03367 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12834 D16 0.01716 -0.00000 0.00000 -0.00001 -0.00001 0.01714 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00001 -0.00001 3.02373 D19 -0.12026 0.00000 0.00000 0.00000 0.00000 -0.12026 D20 1.74902 0.00000 0.00000 0.00000 0.00000 1.74902 D21 -0.35856 0.00000 0.00000 0.00000 0.00000 -0.35855 D22 -2.45076 0.00000 0.00000 0.00000 0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83855 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 0.00000 0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 0.00000 0.00000 -0.89022 D37 -2.98596 -0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 -0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97013 0.00000 0.00000 -0.00000 -0.00000 -1.97013 D48 1.19029 0.00000 0.00000 -0.00000 -0.00000 1.19029 D49 2.21915 0.00000 0.00000 -0.00000 -0.00000 2.21915 D50 -0.90362 0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00153 0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 -0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 0.00000 0.00000 0.06371 D62 -3.13765 0.00000 0.00000 0.00000 0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04361 -0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00001 0.00001 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07508 0.00000 0.00000 0.00006 0.00006 -3.07502 D80 0.06706 0.00000 0.00000 0.00006 0.00006 0.06712 D81 0.07810 0.00000 0.00000 0.00006 0.00006 0.07817 D82 -3.06294 0.00000 0.00000 0.00006 0.00006 -3.06288 D83 -3.13840 -0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00001 0.00001 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.607979D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233466 5.334818 7.763213 2 9 0 -0.209878 7.357467 1.458839 3 9 0 3.035396 10.100011 4.839442 4 8 0 2.786670 5.893093 5.091416 5 1 0 1.841209 5.708171 5.039600 6 7 0 4.846987 6.242486 1.499960 7 7 0 4.806170 8.242546 2.548199 8 7 0 4.711675 7.233155 3.441764 9 7 0 1.918371 7.707937 8.768186 10 7 0 -0.159761 9.190521 15.909510 11 6 0 4.889058 7.595863 1.404001 12 6 0 4.725129 6.052916 2.797281 13 6 0 4.466990 7.506985 4.832561 14 6 0 2.978492 7.285975 5.179771 15 6 0 2.077013 8.054428 4.163790 16 6 0 1.283488 7.344931 3.263287 17 6 0 0.549888 8.050027 2.326595 18 6 0 0.525052 9.443466 2.307303 19 6 0 1.348624 10.127441 3.174045 20 6 0 2.124194 9.440051 4.058438 21 6 0 2.626812 7.812876 6.505993 22 6 0 2.252291 7.097362 7.625952 23 6 0 1.777276 5.495468 9.377436 24 6 0 1.657970 6.836585 9.749516 25 6 0 1.270648 7.320233 11.080424 26 6 0 1.068404 6.441365 12.147570 27 6 0 0.700321 6.918352 13.391497 28 6 0 0.530016 8.292023 13.583793 29 6 0 0.732244 9.179786 12.523068 30 6 0 1.099783 8.692671 11.283587 31 6 0 0.149374 8.788414 14.867565 32 1 0 4.989793 8.118155 0.467347 33 1 0 4.646968 5.111121 3.311737 34 1 0 1.269191 6.266407 3.229057 35 1 0 -0.182927 9.937140 1.649697 36 1 0 2.643801 8.886338 6.628800 37 1 0 1.608230 4.622607 9.985542 38 1 0 1.201771 5.377086 12.017797 39 1 0 0.545730 6.235933 14.214102 40 1 0 0.599875 10.240730 12.676267 41 1 0 1.258038 9.368505 10.456527 42 1 0 4.749549 8.536194 5.018573 43 1 0 5.061611 6.838365 5.451950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057349 0.000000 3 F 5.647883 5.429717 0.000000 4 O 2.784996 4.931461 4.221790 0.000000 5 H 2.776927 4.443983 4.555700 0.964768 0.000000 6 N 6.847094 5.178490 5.414287 4.155182 4.674318 7 N 6.501543 5.208724 3.440292 4.008274 4.628297 8 N 5.331053 5.307459 3.603092 2.867536 3.621910 9 N 2.596334 7.620946 4.733370 4.191210 4.231710 10 N 9.325027 14.566554 11.557794 11.686986 11.588165 11 C 7.252866 5.104800 4.637788 4.573455 5.105912 12 C 5.602190 5.277080 4.837830 3.007694 3.669310 13 C 4.277342 5.768661 2.961974 2.344169 3.189564 14 C 3.322085 4.900627 2.835112 1.408801 1.950006 15 C 4.514045 3.610039 2.357841 2.456719 2.515465 16 C 5.019198 2.342292 3.625453 2.776589 2.478977 17 C 6.305839 1.345320 4.085900 4.159302 3.809487 18 C 7.040357 2.368841 3.625549 5.046915 4.811460 19 C 6.694225 3.611594 2.370548 4.865592 4.822124 20 C 5.530844 4.067304 1.369600 3.753242 3.869068 21 C 2.806438 5.807579 2.859251 2.390010 2.682772 22 C 1.767981 6.645540 4.170586 2.856518 2.964465 23 C 1.685121 8.373769 6.586203 4.421193 4.343518 24 C 2.555758 8.514429 6.054426 4.884878 4.846670 25 C 3.984066 9.734898 7.056299 6.340605 6.278204 26 C 4.669518 10.803806 8.406157 7.283018 7.187353 27 C 6.044476 11.975375 9.418766 8.619475 8.515888 28 C 6.747292 12.183405 9.274126 9.108667 9.022126 29 C 6.300291 11.252804 8.073997 8.381674 8.323713 30 C 4.995342 10.001182 6.874169 7.001871 6.960195 31 C 8.169613 13.489648 10.517255 10.531443 10.437389 32 H 8.280940 5.347736 5.182918 5.584503 6.052033 33 H 5.068596 5.662884 5.460775 2.690622 3.348770 34 H 4.728241 2.551809 4.517670 2.431150 1.979116 35 H 8.024675 2.586864 4.534160 6.084263 5.785564 36 H 3.750808 6.099953 2.197305 3.368007 3.642863 37 H 2.415970 9.137267 7.649909 5.191852 5.069031 38 H 4.378089 10.835416 8.786180 7.124108 7.015249 39 H 6.728628 12.826750 10.440967 9.400146 9.280533 40 H 7.132649 11.610322 8.207763 9.011879 8.966810 41 H 4.947326 9.335815 5.936812 6.572642 6.563630 42 H 4.910451 6.217477 2.327215 3.293051 4.056673 43 H 3.949810 6.633475 3.888322 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184110 1.351391 0.000000 9 N 7.971916 6.878476 6.033136 0.000000 10 N 15.536845 14.285789 13.528002 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205242 1.344807 6.802110 14.340058 13 C 3.584631 2.423717 1.438460 4.693079 12.121878 14 C 4.256895 3.343742 2.455072 3.765452 11.340336 15 C 4.248750 3.177078 2.852587 4.620139 12.010653 16 C 4.125922 3.704909 3.434648 5.553266 12.861420 17 C 4.734510 4.266393 4.385356 6.594229 13.649172 18 C 5.438493 4.452888 4.868294 6.833477 13.621783 19 C 5.489442 3.987372 4.445072 6.121521 12.858659 20 C 4.917706 3.302701 3.456259 5.022380 12.071728 21 C 5.696988 4.538541 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855351 1.337537 8.877874 23 C 8.487390 7.959844 6.845616 2.299156 7.750710 24 C 8.864421 7.984163 7.019268 1.337936 6.840371 25 C 10.282851 9.281673 8.378387 2.432346 5.372533 26 C 11.299949 10.457680 9.470555 3.707679 4.818551 27 C 12.611910 11.669987 10.732532 4.845832 3.498983 28 C 12.994455 11.835214 11.021262 5.045667 2.586899 29 C 12.127149 10.815420 10.104223 4.203852 3.501967 30 C 10.759382 9.499838 8.756148 2.822592 4.820111 31 C 14.395908 13.181445 12.400901 6.441988 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313439 33 H 2.145351 3.227097 2.126999 6.630349 14.087229 34 H 3.973786 4.108395 3.581974 5.760330 13.091457 35 H 6.242830 5.345095 5.871981 7.749690 14.279365 36 H 6.176486 4.662790 4.143225 2.547911 9.699694 37 H 9.225978 8.868194 7.698530 3.331277 7.686678 38 H 11.165187 10.529759 9.450542 4.062801 5.616181 39 H 13.422007 12.580586 11.592792 5.805940 3.478751 40 H 12.606893 11.147350 10.546489 4.840099 3.483367 41 H 10.142615 8.740634 8.105197 2.458459 5.637096 42 H 4.201336 2.488410 2.045891 4.770867 11.964195 43 H 4.002419 3.235544 2.078259 4.651187 11.922916 11 12 13 14 15 11 C 0.000000 12 C 2.085375 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242962 3.201161 1.544353 0.000000 15 C 3.966650 3.589696 2.541444 1.560577 0.000000 16 C 4.064485 3.705584 3.552965 2.559184 1.394264 17 C 4.459354 4.652164 4.681714 3.823938 2.389019 18 C 4.824328 5.420015 5.066139 4.350311 2.790082 19 C 4.698575 5.305138 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506033 1.469751 2.417962 22 C 6.775966 5.524659 3.588275 2.558660 3.596284 23 C 8.813088 7.231807 5.651253 4.719028 5.815516 24 C 8.981317 7.639056 5.702322 4.777897 5.732284 25 C 10.334506 9.063663 7.020490 6.142932 7.002078 26 C 11.461000 10.047410 8.136049 7.274065 8.207314 27 C 12.716312 11.365979 9.369614 8.529809 9.398751 28 C 12.955046 11.788190 9.628090 8.811059 9.549142 29 C 11.975874 10.968655 8.711515 7.909245 8.541215 30 C 10.638035 9.598376 7.372901 6.539488 7.214834 31 C 14.323209 13.195160 10.999326 10.203655 10.900703 32 H 1.077153 3.124717 4.438687 5.190838 4.706596 33 H 3.141975 1.075989 2.843494 3.317130 3.999214 34 H 4.266347 3.489343 3.786314 2.786847 2.173320 35 H 5.591688 6.363424 6.136612 5.429979 3.869445 36 H 5.831383 5.200072 2.907423 2.184689 2.662629 37 H 9.656445 7.964418 6.560897 5.662736 6.774212 38 H 11.453022 9.893872 8.174701 7.318414 8.343837 39 H 13.594580 12.159140 10.247203 9.414885 10.327658 40 H 12.347323 11.495645 9.162514 8.401538 8.912020 41 H 9.913364 9.037583 6.737331 5.927989 6.480437 42 H 3.737488 3.331877 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784702 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673031 4.970434 4.253569 2.981752 22 C 4.475792 5.647027 6.064287 5.460537 4.269865 23 C 6.406806 7.599119 8.193994 7.753772 6.631126 24 C 6.516888 7.602634 7.966547 7.359501 6.275649 25 C 7.817187 8.813717 9.057135 8.390312 7.384474 26 C 8.932703 9.965350 10.302363 9.705144 8.691424 27 C 10.153949 11.123640 11.369532 10.729160 9.772019 28 C 10.391225 11.259816 11.335125 10.601968 9.725829 29 C 9.455904 10.260490 10.221267 9.417123 8.582262 30 C 8.134824 8.996836 9.025944 8.239245 7.335582 31 C 11.748580 12.569071 12.582941 11.830875 11.007351 32 H 4.706575 4.813959 5.007575 4.962011 4.780691 33 H 4.037976 5.137483 6.063687 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862242 3.389825 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259837 8.457350 9.130680 8.761683 7.655361 38 H 8.973323 10.074172 10.549269 10.039889 8.983871 39 H 11.031524 12.025131 12.331284 11.733343 10.765474 40 H 9.872040 10.579101 10.399838 9.532349 8.788151 41 H 7.472497 8.266538 8.182465 7.322482 6.456848 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395574 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011411 4.719847 3.011787 2.500889 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397391 6.315799 5.202866 4.253500 2.785636 29 C 6.454690 5.534328 4.955935 3.747019 2.414340 30 C 5.092274 4.153502 3.783453 2.471842 1.397876 31 C 8.775264 7.728058 6.605685 5.681542 4.213698 32 H 6.491697 7.731854 9.827942 9.944956 11.274136 33 H 4.645835 5.319030 6.721277 7.304542 8.753982 34 H 3.869498 4.581447 6.217320 6.556878 7.921775 35 H 5.999229 7.050549 9.126270 8.866196 9.894428 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192236 4.832312 2.704944 2.735571 2.158525 39 H 8.138341 6.859894 5.045625 4.640085 3.394282 40 H 6.933630 6.173890 5.897971 4.612335 3.394989 41 H 4.460969 3.762816 4.053944 2.659028 2.141221 42 H 2.691026 3.886510 6.089344 5.901555 7.094177 43 H 2.826469 3.561692 5.291472 5.482140 6.803185 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434490 13.670141 13.854999 12.829427 11.508835 33 H 9.625363 10.974682 11.514450 10.804060 9.431882 34 H 8.922489 10.199207 10.576865 9.754729 8.413733 35 H 11.135152 12.155784 12.068030 10.938068 9.798259 36 H 6.238316 7.306446 7.293369 6.203431 4.908007 37 H 2.876397 4.206574 5.251149 5.289070 4.302192 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292269 9.440313 9.551286 8.536416 7.252287 43 H 7.806065 9.058900 9.422068 8.615474 7.289892 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933986 4.153353 0.000000 34 H 11.961162 4.989879 3.570840 0.000000 35 H 13.271852 5.609250 7.027142 4.251742 0.000000 36 H 8.608659 6.637566 5.409976 4.506866 5.821172 37 H 6.581516 10.688773 7.349303 6.961834 10.046832 38 H 4.567919 12.460957 9.366728 8.833877 11.410915 39 H 2.664446 14.569343 11.702432 11.008885 13.118467 40 H 2.667201 13.146651 11.418680 10.270978 11.058490 41 H 4.585073 10.736531 8.980990 7.865079 8.942035 42 H 10.873264 4.576695 3.828176 4.524068 6.135250 43 H 10.797527 5.146774 2.781332 4.432927 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590567 2.205562 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525631 6.310315 4.944784 4.290253 0.000000 41 H 4.099307 4.782051 4.286275 4.943659 2.474105 42 H 2.673875 7.060795 8.459067 10.369236 8.874993 43 H 3.380085 6.114646 7.755259 9.875800 9.147346 41 42 43 41 H 0.000000 42 H 6.515729 0.000000 43 H 6.776029 1.779838 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): 0.3357451 0.0584791 0.0557241 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 2822.9050223534 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 = 2822.8698046835 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000055 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3432 1155. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3169 985. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000416 -0.000000210 -0.000000231 2 9 -0.000001630 0.000001461 0.000000673 3 9 0.000000270 0.000000058 0.000000161 4 8 -0.000001178 0.000000078 -0.000000515 5 1 -0.000001150 0.000000295 -0.000000186 6 7 -0.000001483 -0.000000329 -0.000000857 7 7 -0.000001417 -0.000000333 -0.000000646 8 7 -0.000000578 -0.000000340 -0.000000634 9 7 0.000000556 -0.000000148 0.000000128 10 7 0.000003087 -0.000000315 0.000000868 11 6 -0.000001665 -0.000000351 -0.000000708 12 6 -0.000002416 -0.000000282 -0.000001174 13 6 -0.000000479 -0.000000455 -0.000000742 14 6 -0.000000437 -0.000000150 -0.000000329 15 6 -0.000000692 0.000000347 0.000000005 16 6 -0.000001080 0.000000692 0.000000327 17 6 -0.000001152 0.000001072 0.000000488 18 6 -0.000000734 0.000001134 0.000000704 19 6 -0.000000234 0.000000790 0.000000530 20 6 -0.000000207 0.000000247 0.000000132 21 6 -0.000000098 0.000000014 0.000000030 22 6 -0.000000051 -0.000000095 -0.000000093 23 6 -0.000000070 -0.000000150 -0.000000103 24 6 0.000000680 -0.000000182 -0.000000067 25 6 0.000001076 -0.000000245 0.000000233 26 6 0.000001107 -0.000000278 0.000000197 27 6 0.000001610 -0.000000369 0.000000309 28 6 0.000002108 -0.000000219 0.000000618 29 6 0.000002164 -0.000000192 0.000000563 30 6 0.000001608 -0.000000126 0.000000452 31 6 0.000002716 -0.000000296 0.000000685 32 1 -0.000001650 -0.000000168 -0.000000716 33 1 -0.000001853 -0.000000384 -0.000001014 34 1 -0.000001467 0.000000732 0.000000124 35 1 -0.000000684 0.000001408 0.000000960 36 1 0.000000366 -0.000000153 0.000000011 37 1 -0.000000112 -0.000000162 -0.000000226 38 1 0.000000703 -0.000000276 0.000000016 39 1 0.000001629 -0.000000337 0.000000287 40 1 0.000002542 -0.000000175 0.000000770 41 1 0.000001626 -0.000000136 0.000000483 42 1 -0.000000217 -0.000000681 -0.000000621 43 1 -0.000000699 -0.000000788 -0.000000895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003087 RMS 0.000000895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000063 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 31 DE= 1.96D-11 DEPred=-1.61D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00519 0.00605 0.00915 0.01124 Eigenvalues --- 0.01216 0.01283 0.01535 0.01631 0.01840 Eigenvalues --- 0.01857 0.01887 0.01951 0.02082 0.02118 Eigenvalues --- 0.02123 0.02182 0.02187 0.02193 0.02223 Eigenvalues --- 0.02226 0.02235 0.02253 0.02258 0.02303 Eigenvalues --- 0.02327 0.02360 0.02449 0.02500 0.02517 Eigenvalues --- 0.02603 0.03369 0.03831 0.04723 0.05327 Eigenvalues --- 0.05568 0.06429 0.06829 0.06974 0.07711 Eigenvalues --- 0.07942 0.08206 0.09274 0.12252 0.12795 Eigenvalues --- 0.15351 0.15884 0.15938 0.15968 0.15996 Eigenvalues --- 0.16002 0.16008 0.16020 0.16066 0.16145 Eigenvalues --- 0.16294 0.17351 0.20127 0.21948 0.22050 Eigenvalues --- 0.22899 0.23060 0.23434 0.23514 0.23666 Eigenvalues --- 0.23967 0.24294 0.24643 0.24931 0.25062 Eigenvalues --- 0.25137 0.25338 0.25734 0.25903 0.26453 Eigenvalues --- 0.27876 0.29214 0.32980 0.33757 0.34813 Eigenvalues --- 0.34950 0.35452 0.35477 0.35801 0.35865 Eigenvalues --- 0.35877 0.35916 0.35956 0.36092 0.36179 Eigenvalues --- 0.36353 0.36456 0.36991 0.38705 0.40740 Eigenvalues --- 0.40937 0.41362 0.42154 0.42305 0.42970 Eigenvalues --- 0.43920 0.45187 0.45492 0.46187 0.46498 Eigenvalues --- 0.46875 0.47237 0.47386 0.47730 0.49624 Eigenvalues --- 0.50244 0.51911 0.52336 0.52610 0.53392 Eigenvalues --- 0.54328 0.55017 0.55531 0.56093 0.57048 Eigenvalues --- 0.60774 0.67047 1.28855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-6.87056395D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.97274812D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 -0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 -0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 -0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 -0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 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2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 -0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00001 0.00001 3.13364 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 0.00000 0.00000 0.00000 0.00000 1.29197 D8 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0.00000 -0.00000 -0.00000 1.03035 D45 0.09162 0.00000 0.00000 0.00000 0.00000 0.09162 D46 -3.03115 0.00000 0.00000 0.00000 0.00000 -3.03115 D47 -1.97013 -0.00000 0.00000 0.00000 0.00000 -1.97013 D48 1.19029 -0.00000 0.00000 0.00000 0.00000 1.19029 D49 2.21915 -0.00000 0.00000 0.00000 0.00000 2.21915 D50 -0.90362 -0.00000 0.00000 0.00000 0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D54 3.04243 0.00000 0.00000 0.00000 0.00000 3.04243 D55 0.04918 -0.00000 0.00000 -0.00000 -0.00000 0.04918 D56 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 -0.00000 -0.00000 -3.00153 D58 0.08644 -0.00000 0.00000 -0.00000 -0.00000 0.08644 D59 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 0.00000 0.00000 -0.06331 D61 0.06371 0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 -0.00000 0.00000 -0.00000 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D81 0.07817 -0.00000 0.00000 -0.00007 -0.00007 0.07809 D82 -3.06288 -0.00000 0.00000 -0.00007 -0.00007 -3.06295 D83 -3.13840 0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00001 -0.00001 0.00894 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00001 -0.00001 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14052 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00001 0.00001 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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 0.000042 0.000004 NO Predicted change in Energy=-1.732781D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233491 5.334818 7.763219 2 9 0 -0.209877 7.357435 1.458841 3 9 0 3.035369 10.100015 4.839442 4 8 0 2.786685 5.893095 5.091417 5 1 0 1.841226 5.708164 5.039601 6 7 0 4.846998 6.242499 1.499961 7 7 0 4.806155 8.242561 2.548195 8 7 0 4.711675 7.233172 3.441763 9 7 0 1.918373 7.707936 8.768187 10 7 0 -0.159766 9.190526 15.909506 11 6 0 4.889050 7.595876 1.403999 12 6 0 4.725138 6.052931 2.797282 13 6 0 4.466990 7.507002 4.832559 14 6 0 2.978495 7.285978 5.179771 15 6 0 2.077008 8.054421 4.163790 16 6 0 1.283490 7.344916 3.263289 17 6 0 0.549882 8.050003 2.326597 18 6 0 0.525032 9.443442 2.307303 19 6 0 1.348598 10.127426 3.174043 20 6 0 2.124175 9.440045 4.058437 21 6 0 2.626811 7.812878 6.505994 22 6 0 2.252299 7.097362 7.625954 23 6 0 1.777296 5.495466 9.377441 24 6 0 1.657978 6.836583 9.749519 25 6 0 1.270652 7.320231 11.080425 26 6 0 1.068333 6.441360 12.147553 27 6 0 0.700248 6.918348 13.391478 28 6 0 0.530015 8.292025 13.583792 29 6 0 0.732316 9.179792 12.523085 30 6 0 1.099857 8.692676 11.283604 31 6 0 0.149371 8.788418 14.867562 32 1 0 4.989779 8.118168 0.467343 33 1 0 4.646988 5.111137 3.311740 34 1 0 1.269204 6.266391 3.229060 35 1 0 -0.182951 9.937108 1.649695 36 1 0 2.643790 8.886339 6.628799 37 1 0 1.608262 4.622604 9.985548 38 1 0 1.201638 5.377074 12.017766 39 1 0 0.545598 6.235925 14.214069 40 1 0 0.600004 10.240742 12.676296 41 1 0 1.258169 9.368514 10.456559 42 1 0 4.749540 8.536214 5.018569 43 1 0 5.061618 6.838388 5.451948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057351 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784999 4.931458 4.221791 0.000000 5 H 2.776932 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414292 4.155181 4.674317 7 N 6.501542 5.208716 3.440295 4.008270 4.628291 8 N 5.331053 5.307457 3.603096 2.867534 3.621908 9 N 2.596334 7.620947 4.733367 4.191211 4.231713 10 N 9.325029 14.566552 11.557785 11.686988 11.588168 11 C 7.252866 5.104794 4.637792 4.573451 5.105908 12 C 5.602189 5.277075 4.837833 3.007691 3.669306 13 C 4.277343 5.768659 2.961976 2.344169 3.189564 14 C 3.322086 4.900626 2.835113 1.408801 1.950007 15 C 4.514046 3.610039 2.357841 2.456718 2.515465 16 C 5.019200 2.342292 3.625453 2.776586 2.478974 17 C 6.305841 1.345320 4.085901 4.159299 3.809485 18 C 7.040358 2.368841 3.625549 5.046913 4.811458 19 C 6.694226 3.611595 2.370549 4.865591 4.822123 20 C 5.530845 4.067304 1.369600 3.753241 3.869067 21 C 2.806438 5.807579 2.859251 2.390011 2.682773 22 C 1.767981 6.645541 4.170585 2.856519 2.964468 23 C 1.685121 8.373768 6.586202 4.421196 4.343521 24 C 2.555758 8.514429 6.054424 4.884881 4.846672 25 C 3.984066 9.734897 7.056295 6.340607 6.278206 26 C 4.669520 10.803775 8.406158 7.283020 7.187344 27 C 6.044477 11.975347 9.418765 8.619477 8.515881 28 C 6.747294 12.183403 9.274119 9.108669 9.022129 29 C 6.300292 11.252831 8.073985 8.381676 8.323726 30 C 4.995343 10.001212 6.874158 7.001873 6.960210 31 C 8.169615 13.489647 10.517247 10.531445 10.437392 32 H 8.280940 5.347730 5.182922 5.584499 6.052029 33 H 5.068595 5.662881 5.460778 2.690620 3.348768 34 H 4.728242 2.551809 4.517670 2.431147 1.979113 35 H 8.024677 2.586864 4.534160 6.084261 5.785562 36 H 3.750808 6.099953 2.197304 3.368008 3.642864 37 H 2.415969 9.137267 7.649907 5.191854 5.069033 38 H 4.378090 10.835363 8.786187 7.124111 7.015232 39 H 6.728629 12.826705 10.440968 9.400148 9.280520 40 H 7.132650 11.610369 8.207746 9.011881 8.966828 41 H 4.947327 9.335873 5.936796 6.572644 6.563654 42 H 4.910452 6.217475 2.327218 3.293051 4.056673 43 H 3.949810 6.633474 3.888324 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878474 6.033136 0.000000 10 N 15.536845 14.285785 13.528001 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441606 12 C 1.316749 2.205241 1.344807 6.802108 14.340056 13 C 3.584632 2.423716 1.438460 4.693079 12.121876 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248752 3.177073 2.852586 4.620139 12.010651 16 C 4.125922 3.704901 3.434646 5.553266 12.861419 17 C 4.734512 4.266385 4.385354 6.594229 13.649169 18 C 5.438495 4.452882 4.868293 6.833477 13.621778 19 C 5.489446 3.987368 4.445073 6.121521 12.858653 20 C 4.917709 3.302698 3.456260 5.022380 12.071723 21 C 5.696989 4.538539 3.751297 2.372850 9.903988 22 C 6.707536 5.798043 4.855351 1.337537 8.877873 23 C 8.487392 7.959844 6.845617 2.299155 7.750713 24 C 8.864423 7.984163 7.019269 1.337936 6.840372 25 C 10.282853 9.281672 8.378388 2.432345 5.372534 26 C 11.299959 10.457692 9.470570 3.707681 4.818551 27 C 12.611919 11.669996 10.732544 4.845833 3.498983 28 C 12.994455 11.835211 11.021262 5.045666 2.586899 29 C 12.127141 10.815405 10.104209 4.203849 3.501968 30 C 10.759373 9.499823 8.756133 2.822589 4.820111 31 C 14.395908 13.181442 12.400899 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313435 33 H 2.145351 3.227097 2.126999 6.630348 14.087228 34 H 3.973785 4.108388 3.581971 5.760330 13.091456 35 H 6.242832 5.345089 5.871980 7.749690 14.279360 36 H 6.176488 4.662789 4.143225 2.547910 9.699690 37 H 9.225978 8.868192 7.698530 3.331277 7.686684 38 H 11.165206 10.529783 9.450571 4.062805 5.616180 39 H 13.422021 12.580603 11.592812 5.805942 3.478751 40 H 12.606878 11.147326 10.546465 4.840095 3.483368 41 H 10.142599 8.740606 8.105169 2.458453 5.637096 42 H 4.201337 2.488411 2.045891 4.770868 11.964193 43 H 4.002418 3.235545 2.078259 4.651187 11.922916 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514620 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589694 2.541443 1.560577 0.000000 16 C 4.064481 3.705580 3.552964 2.559184 1.394264 17 C 4.459349 4.652161 4.681712 3.823937 2.389019 18 C 4.824325 5.420012 5.066138 4.350311 2.790081 19 C 4.698575 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610307 2.506033 1.469752 2.417963 22 C 6.775965 5.524658 3.588275 2.558661 3.596285 23 C 8.813088 7.231807 5.651255 4.719029 5.815516 24 C 8.981317 7.639056 5.702324 4.777898 5.732283 25 C 10.334506 9.063663 7.020491 6.142932 7.002077 26 C 11.461010 10.047421 8.136068 7.274069 8.207305 27 C 12.716319 11.365988 9.369630 8.529812 9.398742 28 C 12.955044 11.788189 9.628090 8.811058 9.549140 29 C 11.975863 10.968643 8.711498 7.909241 8.541221 30 C 10.638025 9.598364 7.372882 6.539484 7.214842 31 C 14.323207 13.195159 10.999325 10.203654 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075989 2.843494 3.317129 3.999214 34 H 4.266341 3.489338 3.786312 2.786845 2.173320 35 H 5.591684 6.363421 6.136611 5.429979 3.869445 36 H 5.831383 5.200071 2.907423 2.184689 2.662630 37 H 9.656444 7.964416 6.560897 5.662737 6.774212 38 H 11.453041 9.893895 8.174736 7.318422 8.343823 39 H 13.594593 12.159156 10.247228 9.414889 10.327645 40 H 12.347304 11.495626 9.162485 8.401532 8.912031 41 H 9.913344 9.037560 6.737294 5.927981 6.480453 42 H 3.737488 3.331877 1.083380 2.173862 2.846963 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540994 4.673031 4.970435 4.253570 2.981753 22 C 4.475793 5.647028 6.064288 5.460538 4.269866 23 C 6.406806 7.599118 8.193993 7.753771 6.631125 24 C 6.516888 7.602633 7.966546 7.359500 6.275648 25 C 7.817186 8.813716 9.057132 8.390309 7.384472 26 C 8.932685 9.965325 10.302339 9.705128 8.691416 27 C 10.153933 11.123617 11.369509 10.729143 9.772010 28 C 10.391224 11.259814 11.335122 10.601964 9.725825 29 C 9.455918 10.260510 10.221285 9.417133 8.582264 30 C 8.134841 8.996860 9.025966 8.239257 7.335587 31 C 11.748579 12.569069 12.582937 11.830870 11.007346 32 H 4.706571 4.813954 5.007572 4.962011 4.780691 33 H 4.037974 5.137482 6.063686 6.005123 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389825 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259837 8.457350 9.130680 8.761683 7.655360 38 H 8.973292 10.074130 10.549229 10.039864 8.983859 39 H 11.031498 12.025095 12.331248 11.733319 10.765462 40 H 9.872065 10.579136 10.399872 9.532368 8.788157 41 H 7.472532 8.266585 8.182510 7.322510 6.456860 42 H 4.063706 5.012010 5.101029 4.183377 2.937908 43 H 4.395572 5.620640 6.103746 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420620 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011415 4.719849 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202869 4.253500 2.785637 29 C 6.454684 5.534325 4.955938 3.747019 2.414340 30 C 5.092268 4.153500 3.783456 2.471842 1.397876 31 C 8.775262 7.728058 6.605688 5.681543 4.213698 32 H 6.491697 7.731853 9.827943 9.944956 11.274135 33 H 4.645834 5.319028 6.721277 7.304542 8.753982 34 H 3.869498 4.581447 6.217320 6.556877 7.921775 35 H 5.999230 7.050551 9.126270 8.866195 9.894426 36 H 1.080597 2.085192 4.450153 3.861634 4.914792 37 H 4.829346 3.479496 1.077151 2.227080 2.930858 38 H 6.192244 4.832317 2.704943 2.735573 2.158525 39 H 8.138345 6.859896 5.045626 4.640086 3.394282 40 H 6.933621 6.173887 5.897975 4.612335 3.394990 41 H 4.460959 3.762812 4.053948 2.659028 2.141221 42 H 2.691027 3.886510 6.089347 5.901558 7.094179 43 H 2.826469 3.561691 5.291475 5.482142 6.803187 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434498 13.670147 13.854998 12.829417 11.508826 33 H 9.625375 10.974693 11.514450 10.804049 9.431870 34 H 8.922470 10.199191 10.576864 9.754745 8.413752 35 H 11.135124 12.155757 12.068027 10.938091 9.798286 36 H 6.238320 7.306448 7.293365 6.203422 4.907998 37 H 2.876397 4.206577 5.251155 5.289077 4.302199 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292292 9.440332 9.551286 8.536395 7.252264 43 H 7.806093 9.058923 9.422068 8.615451 7.289866 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933985 4.153353 0.000000 34 H 11.961161 4.989874 3.570837 0.000000 35 H 13.271848 5.609246 7.027141 4.251742 0.000000 36 H 8.608655 6.637567 5.409975 4.506866 5.821173 37 H 6.581522 10.688772 7.349301 6.961833 10.046832 38 H 4.567918 12.460974 9.366752 8.833844 11.410867 39 H 2.664446 14.569354 11.702449 11.008858 13.118424 40 H 2.667201 13.146634 11.418662 10.271006 11.058533 41 H 4.585073 10.736513 8.980968 7.865114 8.942090 42 H 10.873262 4.576695 3.828176 4.524067 6.135250 43 H 10.797527 5.146775 2.781332 4.432925 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524447 0.000000 38 H 6.590577 2.205556 0.000000 39 H 8.304423 4.648919 2.447808 0.000000 40 H 6.525618 6.310323 4.944784 4.290253 0.000000 41 H 4.099291 4.782058 4.286275 4.943659 2.474105 42 H 2.673876 7.060796 8.459109 10.369266 8.874956 43 H 3.380085 6.114646 7.755311 9.875838 9.147307 41 42 43 41 H 0.000000 42 H 6.515683 0.000000 43 H 6.775979 1.779838 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): 0.3357450 0.0584790 0.0557241 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 2822.9051196499 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 = 2822.8699019767 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2117. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1691 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2491. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1691 219. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000600 -0.000000141 -0.000000444 2 9 -0.000001622 0.000001494 0.000000700 3 9 0.000000256 -0.000000047 0.000000018 4 8 -0.000001062 0.000000021 -0.000000262 5 1 -0.000001128 0.000000355 -0.000000102 6 7 -0.000002487 -0.000000237 -0.000000873 7 7 -0.000000854 -0.000000323 -0.000000696 8 7 -0.000001437 -0.000000439 -0.000000767 9 7 0.000000536 -0.000000177 0.000000073 10 7 0.000003086 -0.000000313 0.000000866 11 6 -0.000001364 -0.000000212 -0.000000769 12 6 -0.000001129 -0.000000454 -0.000000948 13 6 -0.000000697 -0.000000524 -0.000000733 14 6 -0.000000533 -0.000000174 -0.000000194 15 6 -0.000000712 0.000000564 0.000000065 16 6 -0.000001180 0.000000704 0.000000196 17 6 -0.000001177 0.000000991 0.000000444 18 6 -0.000000654 0.000001142 0.000000692 19 6 -0.000000148 0.000000671 0.000000595 20 6 -0.000000278 0.000000385 0.000000241 21 6 -0.000000045 -0.000000154 -0.000000090 22 6 0.000000119 -0.000000041 -0.000000113 23 6 0.000000074 -0.000000132 -0.000000024 24 6 0.000000479 -0.000000197 -0.000000000 25 6 0.000001113 -0.000000234 0.000000256 26 6 0.000001112 -0.000000246 0.000000185 27 6 0.000001658 -0.000000307 0.000000322 28 6 0.000002120 -0.000000242 0.000000563 29 6 0.000002120 -0.000000225 0.000000567 30 6 0.000001608 -0.000000147 0.000000475 31 6 0.000002707 -0.000000301 0.000000701 32 1 -0.000001682 -0.000000155 -0.000000738 33 1 -0.000001843 -0.000000389 -0.000001012 34 1 -0.000001488 0.000000764 0.000000063 35 1 -0.000000736 0.000001426 0.000000945 36 1 0.000000378 -0.000000136 -0.000000001 37 1 -0.000000105 -0.000000190 -0.000000187 38 1 0.000000739 -0.000000302 0.000000006 39 1 0.000001640 -0.000000341 0.000000305 40 1 0.000002521 -0.000000182 0.000000768 41 1 0.000001590 -0.000000136 0.000000468 42 1 -0.000000230 -0.000000633 -0.000000615 43 1 -0.000000666 -0.000000786 -0.000000943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003086 RMS 0.000000892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000052 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 DE= -3.64D-11 DEPred=-1.73D-11 R= 2.10D+00 Trust test= 2.10D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00101 0.00510 0.00600 0.00918 0.01120 Eigenvalues --- 0.01210 0.01279 0.01536 0.01630 0.01840 Eigenvalues --- 0.01862 0.01893 0.01945 0.02082 0.02119 Eigenvalues --- 0.02123 0.02182 0.02188 0.02192 0.02223 Eigenvalues --- 0.02226 0.02236 0.02253 0.02259 0.02307 Eigenvalues --- 0.02330 0.02360 0.02450 0.02500 0.02518 Eigenvalues --- 0.02604 0.03419 0.03819 0.04728 0.05332 Eigenvalues --- 0.05567 0.06433 0.06877 0.07004 0.07708 Eigenvalues --- 0.07937 0.08212 0.09271 0.12259 0.12799 Eigenvalues --- 0.15366 0.15888 0.15939 0.15968 0.15996 Eigenvalues --- 0.16002 0.16007 0.16020 0.16071 0.16149 Eigenvalues --- 0.16301 0.17391 0.20081 0.21941 0.22051 Eigenvalues --- 0.22855 0.23037 0.23448 0.23544 0.23669 Eigenvalues --- 0.23971 0.24303 0.24666 0.24932 0.25061 Eigenvalues --- 0.25135 0.25359 0.25745 0.25903 0.26466 Eigenvalues --- 0.27885 0.29236 0.33041 0.33776 0.34822 Eigenvalues --- 0.34948 0.35450 0.35483 0.35802 0.35864 Eigenvalues --- 0.35877 0.35917 0.35956 0.36095 0.36181 Eigenvalues --- 0.36351 0.36460 0.36977 0.38741 0.40745 Eigenvalues --- 0.40908 0.41356 0.42161 0.42314 0.42970 Eigenvalues --- 0.43903 0.45184 0.45493 0.46191 0.46508 Eigenvalues --- 0.46872 0.47236 0.47388 0.47740 0.49615 Eigenvalues --- 0.50255 0.51954 0.52351 0.52609 0.53431 Eigenvalues --- 0.54307 0.54922 0.55539 0.56113 0.57044 Eigenvalues --- 0.60739 0.66996 1.28860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-4.79335661D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48900 0.51100 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 -0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 -0.00000 0.00000 0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 -0.00000 -0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 -0.00000 0.00000 2.55376 R10 2.48860 -0.00000 -0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 -0.00000 0.00000 0.00000 2.54132 R12 2.71830 0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 -0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 -0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 0.00000 -0.00000 0.00000 -0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 -0.00000 0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 -0.00000 0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 -0.00000 -0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 -0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 -0.00000 -0.00000 0.00000 -0.00000 2.60298 R29 2.05050 0.00000 0.00000 -0.00000 0.00000 2.05050 R30 2.57458 -0.00000 -0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 -0.00000 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3.13565 -0.00000 -0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 -0.00000 0.00000 0.00234 D79 -3.07509 0.00000 0.00004 0.00000 0.00004 -3.07505 D80 0.06705 0.00000 0.00003 0.00000 0.00003 0.06709 D81 0.07809 0.00000 0.00004 0.00000 0.00004 0.07813 D82 -3.06295 0.00000 0.00004 0.00000 0.00004 -3.06291 D83 -3.13840 -0.00000 0.00000 -0.00000 0.00000 -3.13840 D84 0.00894 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 -0.00000 0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 -0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 -0.00000 -0.00000 -0.00000 -0.00244 D90 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 -0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.221034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233479 5.334818 7.763216 2 9 0 -0.209876 7.357452 1.458840 3 9 0 3.035382 10.100014 4.839443 4 8 0 2.786677 5.893095 5.091417 5 1 0 1.841217 5.708168 5.039601 6 7 0 4.846991 6.242491 1.499961 7 7 0 4.806161 8.242553 2.548196 8 7 0 4.711674 7.233163 3.441763 9 7 0 1.918372 7.707937 8.768187 10 7 0 -0.159765 9.190522 15.909508 11 6 0 4.889052 7.595868 1.404000 12 6 0 4.725132 6.052922 2.797281 13 6 0 4.466990 7.506993 4.832560 14 6 0 2.978494 7.285977 5.179771 15 6 0 2.077011 8.054425 4.163791 16 6 0 1.283490 7.344924 3.263288 17 6 0 0.549886 8.050016 2.326596 18 6 0 0.525044 9.443455 2.307302 19 6 0 1.348612 10.127434 3.174044 20 6 0 2.124185 9.440048 4.058438 21 6 0 2.626812 7.812877 6.505994 22 6 0 2.252295 7.097362 7.625953 23 6 0 1.777286 5.495467 9.377439 24 6 0 1.657974 6.836584 9.749518 25 6 0 1.270650 7.320232 11.080425 26 6 0 1.068370 6.441362 12.147562 27 6 0 0.700285 6.918350 13.391488 28 6 0 0.530015 8.292024 13.583793 29 6 0 0.732278 9.179789 12.523076 30 6 0 1.099818 8.692673 11.283595 31 6 0 0.149372 8.788416 14.867564 32 1 0 4.989784 8.118160 0.467344 33 1 0 4.646977 5.111128 3.311739 34 1 0 1.269198 6.266400 3.229059 35 1 0 -0.182937 9.937125 1.649694 36 1 0 2.643796 8.886339 6.628800 37 1 0 1.608246 4.622606 9.985546 38 1 0 1.201708 5.377080 12.017782 39 1 0 0.545666 6.235929 14.214087 40 1 0 0.599936 10.240735 12.676281 41 1 0 1.258101 9.368509 10.456543 42 1 0 4.749545 8.536204 5.018570 43 1 0 5.061615 6.838377 5.451949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057350 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776930 4.443981 4.555700 0.964768 0.000000 6 N 6.847093 5.178488 5.414291 4.155181 4.674316 7 N 6.501542 5.208717 3.440295 4.008271 4.628293 8 N 5.331052 5.307457 3.603096 2.867535 3.621908 9 N 2.596334 7.620947 4.733368 4.191211 4.231711 10 N 9.325028 14.566553 11.557789 11.686987 11.588167 11 C 7.252865 5.104794 4.637792 4.573452 5.105909 12 C 5.602188 5.277076 4.837833 3.007691 3.669307 13 C 4.277343 5.768659 2.961976 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514046 3.610039 2.357841 2.456719 2.515465 16 C 5.019199 2.342292 3.625454 2.776587 2.478975 17 C 6.305841 1.345320 4.085901 4.159300 3.809486 18 C 7.040358 2.368841 3.625549 5.046914 4.811459 19 C 6.694226 3.611595 2.370548 4.865592 4.822124 20 C 5.530845 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807579 2.859251 2.390011 2.682773 22 C 1.767981 6.645541 4.170585 2.856519 2.964466 23 C 1.685121 8.373769 6.586202 4.421195 4.343520 24 C 2.555758 8.514429 6.054425 4.884880 4.846671 25 C 3.984066 9.734898 7.056297 6.340606 6.278205 26 C 4.669519 10.803791 8.406157 7.283019 7.187348 27 C 6.044477 11.975362 9.418765 8.619476 8.515884 28 C 6.747293 12.183404 9.274122 9.108668 9.022127 29 C 6.300291 11.252817 8.073991 8.381675 8.323719 30 C 4.995343 10.001197 6.874163 7.001872 6.960202 31 C 8.169614 13.489648 10.517250 10.531444 10.437391 32 H 8.280939 5.347729 5.182922 5.584500 6.052030 33 H 5.068595 5.662881 5.460778 2.690620 3.348768 34 H 4.728241 2.551809 4.517670 2.431147 1.979114 35 H 8.024677 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099953 2.197304 3.368007 3.642864 37 H 2.415970 9.137268 7.649908 5.191853 5.069032 38 H 4.378090 10.835391 8.786183 7.124110 7.015241 39 H 6.728629 12.826729 10.440967 9.400148 9.280527 40 H 7.132650 11.610345 8.207754 9.011880 8.966818 41 H 4.947326 9.335843 5.936804 6.572643 6.563641 42 H 4.910452 6.217475 2.327217 3.293051 4.056673 43 H 3.949810 6.633474 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971916 6.878475 6.033136 0.000000 10 N 15.536845 14.285787 13.528002 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802109 14.340057 13 C 3.584632 2.423716 1.438460 4.693079 12.121878 14 C 4.256895 3.343740 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852586 4.620139 12.010652 16 C 4.125921 3.704903 3.434646 5.553266 12.861419 17 C 4.734509 4.266386 4.385354 6.594230 13.649171 18 C 5.438492 4.452883 4.868292 6.833478 13.621782 19 C 5.489443 3.987368 4.445072 6.121522 12.858657 20 C 4.917708 3.302699 3.456260 5.022380 12.071726 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798043 4.855351 1.337537 8.877874 23 C 8.487390 7.959844 6.845616 2.299155 7.750712 24 C 8.864421 7.984163 7.019268 1.337936 6.840372 25 C 10.282852 9.281672 8.378388 2.432345 5.372534 26 C 11.299953 10.457686 9.470562 3.707680 4.818551 27 C 12.611914 11.669992 10.732538 4.845833 3.498983 28 C 12.994455 11.835213 11.021262 5.045667 2.586899 29 C 12.127145 10.815413 10.104217 4.203851 3.501968 30 C 10.759378 9.499831 8.756141 2.822590 4.820111 31 C 14.395908 13.181444 12.400901 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630348 14.087228 34 H 3.973784 4.108389 3.581971 5.760329 13.091456 35 H 6.242829 5.345089 5.871979 7.749691 14.279364 36 H 6.176487 4.662790 4.143225 2.547910 9.699692 37 H 9.225977 8.868193 7.698530 3.331277 7.686681 38 H 11.165196 10.529771 9.450556 4.062803 5.616180 39 H 13.422013 12.580594 11.592802 5.805941 3.478751 40 H 12.606886 11.147339 10.546478 4.840097 3.483368 41 H 10.142607 8.740621 8.105184 2.458456 5.637096 42 H 4.201337 2.488410 2.045891 4.770869 11.964196 43 H 4.002419 3.235544 2.078259 4.651188 11.922917 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589694 2.541444 1.560577 0.000000 16 C 4.064481 3.705581 3.552964 2.559184 1.394264 17 C 4.459349 4.652161 4.681712 3.823938 2.389019 18 C 4.824324 5.420012 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253415 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610307 2.506033 1.469752 2.417963 22 C 6.775965 5.524658 3.588275 2.558660 3.596284 23 C 8.813087 7.231806 5.651254 4.719029 5.815516 24 C 8.981317 7.639055 5.702324 4.777898 5.732284 25 C 10.334506 9.063663 7.020491 6.142932 7.002077 26 C 11.461005 10.047415 8.136059 7.274067 8.207310 27 C 12.716315 11.365983 9.369622 8.529811 9.398747 28 C 12.955045 11.788189 9.628090 8.811058 9.549141 29 C 11.975869 10.968649 8.711508 7.909243 8.541218 30 C 10.638030 9.598370 7.372893 6.539486 7.214838 31 C 14.323209 13.195159 10.999326 10.203655 10.900702 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266342 3.489338 3.786312 2.786846 2.173320 35 H 5.591683 6.363420 6.136611 5.429979 3.869444 36 H 5.831383 5.200071 2.907423 2.184689 2.662630 37 H 9.656444 7.964416 6.560897 5.662737 6.774212 38 H 11.453031 9.893883 8.174718 7.318418 8.343831 39 H 13.594586 12.159147 10.247216 9.414887 10.327652 40 H 12.347314 11.495636 9.162500 8.401535 8.912025 41 H 9.913355 9.037572 6.737314 5.927985 6.480444 42 H 3.737488 3.331878 1.083380 2.173862 2.846963 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540994 4.673031 4.970435 4.253570 2.981753 22 C 4.475792 5.647028 6.064288 5.460538 4.269866 23 C 6.406806 7.599119 8.193995 7.753773 6.631126 24 C 6.516888 7.602634 7.966547 7.359501 6.275649 25 C 7.817187 8.813717 9.057135 8.390312 7.384473 26 C 8.932694 9.965338 10.302353 9.705137 8.691421 27 C 10.153942 11.123629 11.369522 10.729153 9.772015 28 C 10.391224 11.259815 11.335125 10.601967 9.725828 29 C 9.455911 10.260500 10.221277 9.417129 8.582263 30 C 8.134832 8.996848 9.025956 8.239252 7.335584 31 C 11.748579 12.569070 12.582940 11.830873 11.007348 32 H 4.706571 4.813954 5.007570 4.962009 4.780690 33 H 4.037974 5.137481 6.063685 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389825 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857248 4.845083 3.892706 2.680177 37 H 7.259837 8.457351 9.130681 8.761684 7.655361 38 H 8.973309 10.074152 10.549251 10.039878 8.983865 39 H 11.031512 12.025114 12.331268 11.733332 10.765468 40 H 9.872052 10.579118 10.399855 9.532359 8.788154 41 H 7.472513 8.266561 8.182488 7.322496 6.456854 42 H 4.063706 5.012009 5.101028 4.183376 2.937908 43 H 4.395572 5.620640 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011413 4.719848 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454687 5.534326 4.955936 3.747019 2.414340 30 C 5.092271 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681543 4.213698 32 H 6.491697 7.731853 9.827942 9.944955 11.274135 33 H 4.645834 5.319028 6.721276 7.304541 8.753982 34 H 3.869498 4.581447 6.217320 6.556877 7.921775 35 H 5.999230 7.050551 9.126272 8.866197 9.894429 36 H 1.080597 2.085192 4.450153 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930856 38 H 6.192240 4.832315 2.704943 2.735572 2.158525 39 H 8.138343 6.859895 5.045625 4.640085 3.394282 40 H 6.933625 6.173888 5.897973 4.612335 3.394989 41 H 4.460964 3.762814 4.053946 2.659028 2.141221 42 H 2.691027 3.886511 6.089346 5.901557 7.094179 43 H 2.826469 3.561692 5.291474 5.482141 6.803186 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434493 13.670144 13.854999 12.829423 11.508831 33 H 9.625368 10.974687 11.514449 10.804054 9.431876 34 H 8.922480 10.199199 10.576864 9.754736 8.413742 35 H 11.135140 12.155773 12.068031 10.938081 9.798274 36 H 6.238318 7.306447 7.293367 6.203427 4.908003 37 H 2.876397 4.206576 5.251152 5.289074 4.302195 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292281 9.440323 9.551287 8.536407 7.252277 43 H 7.806079 9.058911 9.422069 8.615464 7.289880 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933985 4.153353 0.000000 34 H 11.961161 4.989874 3.570837 0.000000 35 H 13.271852 5.609245 7.027140 4.251742 0.000000 36 H 8.608657 6.637567 5.409975 4.506866 5.821174 37 H 6.581519 10.688772 7.349301 6.961834 10.046834 38 H 4.567918 12.460965 9.366738 8.833861 11.410894 39 H 2.664446 14.569348 11.702440 11.008872 13.118448 40 H 2.667201 13.146643 11.418671 10.270991 11.058512 41 H 4.585073 10.736523 8.980979 7.865096 8.942063 42 H 10.873264 4.576695 3.828176 4.524066 6.135249 43 H 10.797527 5.146774 2.781332 4.432925 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590572 2.205559 0.000000 39 H 8.304420 4.648919 2.447808 0.000000 40 H 6.525625 6.310319 4.944784 4.290253 0.000000 41 H 4.099299 4.782054 4.286275 4.943659 2.474105 42 H 2.673876 7.060797 8.459088 10.369252 8.874976 43 H 3.380085 6.114646 7.755285 9.875819 9.147327 41 42 43 41 H 0.000000 42 H 6.515708 0.000000 43 H 6.776006 1.779838 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): 0.3357451 0.0584791 0.0557241 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 2822.9051060453 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 = 2822.8698883716 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2088 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 2338 1819. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000515 -0.000000121 -0.000000301 2 9 -0.000001633 0.000001453 0.000000652 3 9 0.000000285 -0.000000019 0.000000075 4 8 -0.000001090 0.000000033 -0.000000352 5 1 -0.000001151 0.000000331 -0.000000137 6 7 -0.000002071 -0.000000235 -0.000000923 7 7 -0.000000985 -0.000000364 -0.000000684 8 7 -0.000001169 -0.000000419 -0.000000771 9 7 0.000000573 -0.000000138 0.000000051 10 7 0.000003104 -0.000000312 0.000000859 11 6 -0.000001550 -0.000000229 -0.000000781 12 6 -0.000001586 -0.000000379 -0.000000915 13 6 -0.000000664 -0.000000517 -0.000000678 14 6 -0.000000560 -0.000000073 -0.000000272 15 6 -0.000000657 0.000000354 0.000000087 16 6 -0.000001110 0.000000746 0.000000243 17 6 -0.000001148 0.000001110 0.000000513 18 6 -0.000000688 0.000001101 0.000000700 19 6 -0.000000247 0.000000748 0.000000503 20 6 -0.000000233 0.000000305 0.000000228 21 6 -0.000000047 -0.000000114 -0.000000123 22 6 0.000000029 -0.000000108 -0.000000070 23 6 0.000000016 -0.000000177 -0.000000137 24 6 0.000000555 -0.000000191 0.000000048 25 6 0.000001097 -0.000000206 0.000000231 26 6 0.000001107 -0.000000277 0.000000183 27 6 0.000001618 -0.000000282 0.000000343 28 6 0.000002134 -0.000000256 0.000000574 29 6 0.000002137 -0.000000209 0.000000617 30 6 0.000001622 -0.000000162 0.000000438 31 6 0.000002684 -0.000000308 0.000000687 32 1 -0.000001666 -0.000000162 -0.000000743 33 1 -0.000001850 -0.000000392 -0.000001008 34 1 -0.000001495 0.000000752 0.000000087 35 1 -0.000000712 0.000001413 0.000000966 36 1 0.000000363 -0.000000129 0.000000020 37 1 -0.000000111 -0.000000188 -0.000000200 38 1 0.000000716 -0.000000299 0.000000005 39 1 0.000001631 -0.000000344 0.000000292 40 1 0.000002537 -0.000000178 0.000000766 41 1 0.000001612 -0.000000128 0.000000473 42 1 -0.000000221 -0.000000640 -0.000000622 43 1 -0.000000664 -0.000000792 -0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003104 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000012 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 33 DE= -4.55D-13 DEPred=-1.22D-11 R= 3.72D-02 Trust test= 3.72D-02 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00098 0.00517 0.00608 0.00892 0.01125 Eigenvalues --- 0.01212 0.01284 0.01535 0.01630 0.01840 Eigenvalues --- 0.01860 0.01889 0.01951 0.02082 0.02119 Eigenvalues --- 0.02122 0.02182 0.02186 0.02189 0.02223 Eigenvalues --- 0.02226 0.02236 0.02253 0.02259 0.02305 Eigenvalues --- 0.02323 0.02359 0.02450 0.02500 0.02518 Eigenvalues --- 0.02604 0.03414 0.03820 0.04721 0.05330 Eigenvalues --- 0.05567 0.06431 0.06859 0.06996 0.07704 Eigenvalues --- 0.07929 0.08205 0.09269 0.12253 0.12799 Eigenvalues --- 0.15363 0.15884 0.15938 0.15969 0.15996 Eigenvalues --- 0.16002 0.16007 0.16020 0.16075 0.16148 Eigenvalues --- 0.16306 0.17404 0.20062 0.21942 0.22054 Eigenvalues --- 0.22841 0.23030 0.23448 0.23540 0.23669 Eigenvalues --- 0.23973 0.24309 0.24663 0.24930 0.25059 Eigenvalues --- 0.25149 0.25363 0.25759 0.25913 0.26468 Eigenvalues --- 0.27891 0.29257 0.32987 0.33766 0.34817 Eigenvalues --- 0.34946 0.35451 0.35480 0.35802 0.35865 Eigenvalues --- 0.35877 0.35919 0.35956 0.36097 0.36185 Eigenvalues --- 0.36352 0.36458 0.36980 0.38731 0.40752 Eigenvalues --- 0.40968 0.41377 0.42149 0.42317 0.42971 Eigenvalues --- 0.43891 0.45198 0.45498 0.46193 0.46527 Eigenvalues --- 0.46864 0.47236 0.47378 0.47734 0.49607 Eigenvalues --- 0.50254 0.51948 0.52343 0.52616 0.53459 Eigenvalues --- 0.54304 0.54884 0.55585 0.56136 0.57047 Eigenvalues --- 0.60742 0.67034 1.28871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.81710500D-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= 9.81454699D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 -0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 -0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 -0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 -0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 -0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 -0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23219 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 -0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10601 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 -0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 -0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 -0.00000 0.00000 -0.00000 -0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 0.00000 0.00000 0.00000 0.00000 -0.01234 D11 3.13179 0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 0.00000 0.00000 0.00000 0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 -0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 -0.00000 0.00000 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D45 0.09162 -0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97013 -0.00000 0.00000 -0.00000 -0.00000 -1.97013 D48 1.19029 -0.00000 0.00000 -0.00000 -0.00000 1.19029 D49 2.21915 -0.00000 0.00000 -0.00000 -0.00000 2.21915 D50 -0.90362 -0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00153 0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10669 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07505 -0.00000 0.00000 -0.00003 -0.00003 -3.07508 D80 0.06709 -0.00000 0.00000 -0.00003 -0.00003 0.06706 D81 0.07813 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-0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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=-1.890777D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233487 5.334818 7.763218 2 9 0 -0.209879 7.357438 1.458844 3 9 0 3.035374 10.100014 4.839441 4 8 0 2.786685 5.893095 5.091418 5 1 0 1.841225 5.708164 5.039603 6 7 0 4.846995 6.242498 1.499960 7 7 0 4.806158 8.242560 2.548195 8 7 0 4.711676 7.233170 3.441762 9 7 0 1.918373 7.707936 8.768187 10 7 0 -0.159767 9.190524 15.909506 11 6 0 4.889050 7.595875 1.403998 12 6 0 4.725138 6.052929 2.797281 13 6 0 4.466991 7.507000 4.832559 14 6 0 2.978496 7.285978 5.179772 15 6 0 2.077009 8.054422 4.163791 16 6 0 1.283490 7.344917 3.263290 17 6 0 0.549882 8.050006 2.326598 18 6 0 0.525034 9.443445 2.307304 19 6 0 1.348601 10.127428 3.174044 20 6 0 2.124178 9.440045 4.058437 21 6 0 2.626813 7.812878 6.505994 22 6 0 2.252298 7.097362 7.625953 23 6 0 1.777293 5.495467 9.377440 24 6 0 1.657977 6.836584 9.749518 25 6 0 1.270651 7.320232 11.080425 26 6 0 1.068340 6.441360 12.147554 27 6 0 0.700255 6.918348 13.391480 28 6 0 0.530014 8.292025 13.583792 29 6 0 0.732308 9.179792 12.523083 30 6 0 1.099848 8.692676 11.283602 31 6 0 0.149371 8.788417 14.867562 32 1 0 4.989779 8.118166 0.467342 33 1 0 4.646988 5.111135 3.311739 34 1 0 1.269202 6.266393 3.229061 35 1 0 -0.182949 9.937111 1.649697 36 1 0 2.643794 8.886339 6.628799 37 1 0 1.608257 4.622605 9.985547 38 1 0 1.201653 5.377076 12.017769 39 1 0 0.545612 6.235925 14.214073 40 1 0 0.599989 10.240740 12.676293 41 1 0 1.258154 9.368514 10.456555 42 1 0 4.749542 8.536211 5.018569 43 1 0 5.061619 6.838386 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057348 0.000000 3 F 5.647883 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776928 4.443981 4.555700 0.964768 0.000000 6 N 6.847094 5.178489 5.414290 4.155181 4.674317 7 N 6.501543 5.208719 3.440294 4.008272 4.628293 8 N 5.331054 5.307458 3.603094 2.867535 3.621909 9 N 2.596334 7.620945 4.733368 4.191210 4.231710 10 N 9.325028 14.566549 11.557788 11.686987 11.588166 11 C 7.252866 5.104796 4.637790 4.573452 5.105910 12 C 5.602190 5.277078 4.837832 3.007692 3.669309 13 C 4.277344 5.768660 2.961976 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950006 15 C 4.514045 3.610039 2.357841 2.456719 2.515465 16 C 5.019198 2.342292 3.625453 2.776587 2.478975 17 C 6.305838 1.345320 4.085900 4.159300 3.809486 18 C 7.040356 2.368841 3.625549 5.046914 4.811459 19 C 6.694224 3.611595 2.370549 4.865592 4.822124 20 C 5.530844 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807579 2.859251 2.390011 2.682772 22 C 1.767981 6.645539 4.170585 2.856519 2.964466 23 C 1.685121 8.373766 6.586203 4.421195 4.343518 24 C 2.555758 8.514426 6.054425 4.884880 4.846669 25 C 3.984066 9.734895 7.056297 6.340606 6.278204 26 C 4.669519 10.803776 8.406158 7.283019 7.187343 27 C 6.044477 11.975347 9.418766 8.619476 8.515879 28 C 6.747294 12.183401 9.274122 9.108668 9.022126 29 C 6.300292 11.252825 8.073988 8.381676 8.323723 30 C 4.995343 10.001206 6.874160 7.001873 6.960206 31 C 8.169615 13.489644 10.517249 10.531444 10.437390 32 H 8.280940 5.347731 5.182920 5.584500 6.052030 33 H 5.068597 5.662884 5.460777 2.690621 3.348770 34 H 4.728240 2.551809 4.517670 2.431148 1.979114 35 H 8.024675 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099953 2.197304 3.368007 3.642864 37 H 2.415969 9.137264 7.649908 5.191853 5.069031 38 H 4.378090 10.835366 8.786187 7.124110 7.015231 39 H 6.728629 12.826707 10.440969 9.400147 9.280519 40 H 7.132650 11.610361 8.207750 9.011881 8.966825 41 H 4.947327 9.335864 5.936799 6.572643 6.563650 42 H 4.910453 6.217476 2.327217 3.293051 4.056673 43 H 3.949812 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033137 0.000000 10 N 15.536845 14.285786 13.528002 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441607 12 C 1.316749 2.205242 1.344807 6.802110 14.340058 13 C 3.584631 2.423716 1.438460 4.693080 12.121878 14 C 4.256895 3.343740 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620138 12.010650 16 C 4.125921 3.704904 3.434647 5.553265 12.861417 17 C 4.734510 4.266387 4.385355 6.594228 13.649168 18 C 5.438493 4.452884 4.868293 6.833475 13.621778 19 C 5.489444 3.987369 4.445073 6.121520 12.858653 20 C 4.917707 3.302699 3.456260 5.022379 12.071723 21 C 5.696988 4.538540 3.751297 2.372850 9.903988 22 C 6.707536 5.798043 4.855351 1.337537 8.877873 23 C 8.487392 7.959845 6.845618 2.299155 7.750713 24 C 8.864422 7.984164 7.019269 1.337936 6.840372 25 C 10.282852 9.281673 8.378389 2.432345 5.372534 26 C 11.299958 10.457691 9.470569 3.707681 4.818551 27 C 12.611918 11.669996 10.732544 4.845833 3.498983 28 C 12.994456 11.835212 11.021263 5.045667 2.586899 29 C 12.127142 10.815408 10.104211 4.203850 3.501967 30 C 10.759374 9.499825 8.756136 2.822589 4.820111 31 C 14.395908 13.181443 12.400901 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973785 4.108390 3.581973 5.760328 13.091455 35 H 6.242830 5.345091 5.871980 7.749689 14.279359 36 H 6.176487 4.662789 4.143225 2.547910 9.699691 37 H 9.225978 8.868193 7.698531 3.331277 7.686683 38 H 11.165204 10.529781 9.450568 4.062805 5.616180 39 H 13.422019 12.580602 11.592811 5.805942 3.478751 40 H 12.606880 11.147330 10.546469 4.840096 3.483368 41 H 10.142601 8.740610 8.105173 2.458454 5.637096 42 H 4.201337 2.488410 2.045891 4.770869 11.964195 43 H 4.002418 3.235544 2.078259 4.651189 11.922918 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681713 3.823938 2.389019 18 C 4.824325 5.420014 5.066138 4.350311 2.790081 19 C 4.698574 5.305138 4.397916 3.841007 2.409882 20 C 4.253414 4.452872 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524659 3.588275 2.558660 3.596284 23 C 8.813088 7.231808 5.651255 4.719029 5.815515 24 C 8.981317 7.639057 5.702325 4.777898 5.732282 25 C 10.334507 9.063664 7.020492 6.142932 7.002076 26 C 11.461009 10.047421 8.136067 7.274068 8.207305 27 C 12.716319 11.365988 9.369629 8.529812 9.398742 28 C 12.955045 11.788190 9.628091 8.811058 9.549139 29 C 11.975865 10.968646 8.711501 7.909242 8.541220 30 C 10.638026 9.598367 7.372886 6.539485 7.214840 31 C 14.323208 13.195160 10.999326 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075989 2.843494 3.317130 3.999215 34 H 4.266343 3.489341 3.786313 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831383 5.200071 2.907423 2.184689 2.662630 37 H 9.656444 7.964417 6.560898 5.662736 6.774211 38 H 11.453039 9.893893 8.174733 7.318421 8.343824 39 H 13.594592 12.159155 10.247226 9.414889 10.327646 40 H 12.347307 11.495630 9.162489 8.401533 8.912029 41 H 9.913347 9.037564 6.737300 5.927983 6.480451 42 H 3.737488 3.331877 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673031 4.970434 4.253570 2.981752 22 C 4.475791 5.647027 6.064287 5.460537 4.269865 23 C 6.406804 7.599116 8.193992 7.753770 6.631125 24 C 6.516886 7.602631 7.966544 7.359499 6.275648 25 C 7.817185 8.813714 9.057131 8.390309 7.384472 26 C 8.932685 9.965326 10.302340 9.705129 8.691416 27 C 10.153933 11.123617 11.369510 10.729144 9.772011 28 C 10.391222 11.259812 11.335121 10.601964 9.725826 29 C 9.455915 10.260506 10.221282 9.417131 8.582264 30 C 8.134838 8.996855 9.025962 8.239255 7.335586 31 C 11.748577 12.569067 12.582936 11.830870 11.007346 32 H 4.706571 4.813955 5.007571 4.962009 4.780690 33 H 4.037976 5.137483 6.063687 6.005123 5.065727 34 H 1.079162 2.124414 3.390734 3.862243 3.389825 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892706 2.680177 37 H 7.259835 8.457348 9.130678 8.761682 7.655360 38 H 8.973294 10.074132 10.549232 10.039866 8.983859 39 H 11.031499 12.025097 12.331250 11.733321 10.765462 40 H 9.872061 10.579131 10.399867 9.532366 8.788157 41 H 7.472527 8.266578 8.182504 7.322507 6.456859 42 H 4.063706 5.012010 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719849 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202868 4.253500 2.785637 29 C 6.454685 5.534326 4.955937 3.747019 2.414340 30 C 5.092269 4.153500 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827942 9.944956 11.274135 33 H 4.645835 5.319030 6.721278 7.304543 8.753984 34 H 3.869498 4.581446 6.217318 6.556876 7.921773 35 H 5.999229 7.050549 9.126268 8.866193 9.894425 36 H 1.080597 2.085192 4.450154 3.861634 4.914792 37 H 4.829346 3.479496 1.077151 2.227080 2.930858 38 H 6.192243 4.832317 2.704943 2.735573 2.158525 39 H 8.138345 6.859896 5.045625 4.640086 3.394282 40 H 6.933623 6.173887 5.897974 4.612335 3.394990 41 H 4.460960 3.762813 4.053947 2.659028 2.141221 42 H 2.691026 3.886511 6.089347 5.901558 7.094180 43 H 2.826469 3.561692 5.291476 5.482143 6.803188 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434497 13.670146 13.854998 12.829419 11.508827 33 H 9.625375 10.974693 11.514451 10.804052 9.431873 34 H 8.922470 10.199191 10.576863 9.754742 8.413748 35 H 11.135125 12.155758 12.068026 10.938087 9.798281 36 H 6.238320 7.306448 7.293366 6.203424 4.908000 37 H 2.876397 4.206576 5.251154 5.289076 4.302198 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292291 9.440331 9.551287 8.536398 7.252268 43 H 7.806091 9.058922 9.422070 8.615455 7.289871 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961160 4.989875 3.570840 0.000000 35 H 13.271846 5.609246 7.027142 4.251742 0.000000 36 H 8.608656 6.637566 5.409976 4.506866 5.821173 37 H 6.581521 10.688772 7.349303 6.961831 10.046830 38 H 4.567918 12.460972 9.366750 8.833846 11.410870 39 H 2.664446 14.569353 11.702449 11.008859 13.118426 40 H 2.667201 13.146636 11.418665 10.271002 11.058526 41 H 4.585073 10.736515 8.980972 7.865109 8.942082 42 H 10.873263 4.576695 3.828176 4.524067 6.135250 43 H 10.797528 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590576 2.205556 0.000000 39 H 8.304423 4.648919 2.447808 0.000000 40 H 6.525620 6.310322 4.944784 4.290253 0.000000 41 H 4.099293 4.782057 4.286275 4.943659 2.474105 42 H 2.673875 7.060797 8.459105 10.369264 8.874962 43 H 3.380085 6.114648 7.755306 9.875835 9.147313 41 42 43 41 H 0.000000 42 H 6.515690 0.000000 43 H 6.775987 1.779838 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): 0.3357450 0.0584790 0.0557241 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 2822.9051256282 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 = 2822.8699079558 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3002. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2783 87. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3002. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2364 1506. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 Conv=0.35D-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 -0.000000512 -0.000000161 -0.000000319 2 9 -0.000001619 0.000001473 0.000000671 3 9 0.000000220 -0.000000038 0.000000044 4 8 -0.000001116 0.000000003 -0.000000391 5 1 -0.000001132 0.000000338 -0.000000151 6 7 -0.000001943 -0.000000271 -0.000000892 7 7 -0.000001107 -0.000000355 -0.000000682 8 7 -0.000001030 -0.000000432 -0.000000719 9 7 0.000000561 -0.000000159 0.000000086 10 7 0.000003096 -0.000000307 0.000000877 11 6 -0.000001551 -0.000000235 -0.000000776 12 6 -0.000001791 -0.000000348 -0.000000987 13 6 -0.000000601 -0.000000509 -0.000000697 14 6 -0.000000505 -0.000000131 -0.000000215 15 6 -0.000000663 0.000000472 0.000000061 16 6 -0.000001155 0.000000709 0.000000212 17 6 -0.000001187 0.000000999 0.000000471 18 6 -0.000000684 0.000001146 0.000000698 19 6 -0.000000150 0.000000699 0.000000616 20 6 -0.000000199 0.000000398 0.000000199 21 6 -0.000000058 -0.000000101 -0.000000085 22 6 0.000000043 -0.000000071 -0.000000094 23 6 0.000000002 -0.000000135 -0.000000104 24 6 0.000000549 -0.000000186 0.000000032 25 6 0.000001107 -0.000000220 0.000000234 26 6 0.000001116 -0.000000266 0.000000170 27 6 0.000001641 -0.000000306 0.000000336 28 6 0.000002135 -0.000000246 0.000000559 29 6 0.000002126 -0.000000206 0.000000581 30 6 0.000001609 -0.000000164 0.000000456 31 6 0.000002685 -0.000000307 0.000000692 32 1 -0.000001662 -0.000000163 -0.000000738 33 1 -0.000001858 -0.000000388 -0.000001003 34 1 -0.000001488 0.000000741 0.000000099 35 1 -0.000000733 0.000001424 0.000000939 36 1 0.000000371 -0.000000133 0.000000013 37 1 -0.000000112 -0.000000188 -0.000000200 38 1 0.000000729 -0.000000294 0.000000009 39 1 0.000001640 -0.000000342 0.000000297 40 1 0.000002527 -0.000000184 0.000000766 41 1 0.000001598 -0.000000132 0.000000472 42 1 -0.000000220 -0.000000643 -0.000000619 43 1 -0.000000679 -0.000000784 -0.000000918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003096 RMS 0.000000888 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 0.000000019 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 34 DE= 1.86D-11 DEPred=-1.89D-12 R=-9.86D+00 Trust test=-9.86D+00 RLast= 5.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00101 0.00510 0.00600 0.00893 0.01126 Eigenvalues --- 0.01208 0.01281 0.01536 0.01629 0.01840 Eigenvalues --- 0.01862 0.01892 0.01945 0.02082 0.02119 Eigenvalues --- 0.02122 0.02181 0.02184 0.02188 0.02223 Eigenvalues --- 0.02226 0.02236 0.02253 0.02259 0.02307 Eigenvalues --- 0.02326 0.02359 0.02450 0.02500 0.02519 Eigenvalues --- 0.02604 0.03408 0.03814 0.04741 0.05330 Eigenvalues --- 0.05566 0.06435 0.06858 0.06996 0.07703 Eigenvalues --- 0.07928 0.08211 0.09271 0.12259 0.12801 Eigenvalues --- 0.15373 0.15884 0.15939 0.15968 0.15997 Eigenvalues --- 0.16002 0.16007 0.16020 0.16079 0.16149 Eigenvalues --- 0.16312 0.17429 0.20028 0.21915 0.22053 Eigenvalues --- 0.22845 0.23025 0.23462 0.23551 0.23674 Eigenvalues --- 0.23970 0.24314 0.24675 0.24931 0.25056 Eigenvalues --- 0.25153 0.25379 0.25773 0.25914 0.26481 Eigenvalues --- 0.27905 0.29264 0.32985 0.33788 0.34818 Eigenvalues --- 0.34944 0.35449 0.35485 0.35802 0.35864 Eigenvalues --- 0.35877 0.35919 0.35955 0.36099 0.36186 Eigenvalues --- 0.36351 0.36460 0.36966 0.38760 0.40763 Eigenvalues --- 0.40939 0.41378 0.42160 0.42326 0.42972 Eigenvalues --- 0.43881 0.45195 0.45504 0.46196 0.46523 Eigenvalues --- 0.46847 0.47235 0.47379 0.47739 0.49601 Eigenvalues --- 0.50252 0.51952 0.52350 0.52619 0.53476 Eigenvalues --- 0.54293 0.54838 0.55569 0.56155 0.57049 Eigenvalues --- 0.60740 0.67060 1.28874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-6.27255863D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00843957D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 -0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 -0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 -0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 -0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 -0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 0.00000 0.00000 0.00000 0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 -0.00000 0.00000 -0.00000 -0.00000 -3.03366 D14 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02373 0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 0.00000 0.00000 -0.12026 D20 1.74902 0.00000 0.00000 0.00000 0.00000 1.74902 D21 -0.35856 -0.00000 0.00000 0.00000 0.00000 -0.35855 D22 -2.45076 -0.00000 0.00000 0.00000 0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 -0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 -0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 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0.00000 0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07508 0.00000 0.00000 0.00004 0.00004 -3.07504 D80 0.06706 0.00000 0.00000 0.00004 0.00004 0.06710 D81 0.07810 0.00000 0.00000 0.00005 0.00005 0.07815 D82 -3.06294 0.00000 0.00000 0.00005 0.00005 -3.06290 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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=-4.831725D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233474 5.334818 7.763215 2 9 0 -0.209879 7.357460 1.458842 3 9 0 3.035391 10.100013 4.839443 4 8 0 2.786675 5.893094 5.091416 5 1 0 1.841215 5.708170 5.039599 6 7 0 4.846989 6.242488 1.499960 7 7 0 4.806164 8.242549 2.548196 8 7 0 4.711675 7.233159 3.441763 9 7 0 1.918372 7.707937 8.768186 10 7 0 -0.159765 9.190522 15.909508 11 6 0 4.889054 7.595865 1.403999 12 6 0 4.725129 6.052919 2.797280 13 6 0 4.466991 7.506989 4.832559 14 6 0 2.978494 7.285976 5.179771 15 6 0 2.077013 8.054427 4.163791 16 6 0 1.283489 7.344928 3.263289 17 6 0 0.549887 8.050022 2.326598 18 6 0 0.525047 9.443461 2.307305 19 6 0 1.348619 10.127438 3.174046 20 6 0 2.124191 9.440050 4.058439 21 6 0 2.626814 7.812877 6.505994 22 6 0 2.252294 7.097362 7.625952 23 6 0 1.777281 5.495467 9.377437 24 6 0 1.657973 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068387 6.441364 12.147566 27 6 0 0.700303 6.918351 13.391492 28 6 0 0.530014 8.292024 13.583792 29 6 0 0.732259 9.179787 12.523071 30 6 0 1.099800 8.692672 11.283590 31 6 0 0.149372 8.788415 14.867564 32 1 0 4.989787 8.118156 0.467344 33 1 0 4.646972 5.111125 3.311738 34 1 0 1.269194 6.266404 3.229060 35 1 0 -0.182933 9.937133 1.649698 36 1 0 2.643801 8.886338 6.628800 37 1 0 1.608238 4.622606 9.985544 38 1 0 1.201740 5.377083 12.017789 39 1 0 0.545698 6.235931 14.214094 40 1 0 0.599904 10.240733 12.676273 41 1 0 1.258069 9.368507 10.456534 42 1 0 4.749549 8.536199 5.018571 43 1 0 5.061615 6.838371 5.451948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057348 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776930 4.443980 4.555700 0.964768 0.000000 6 N 6.847094 5.178490 5.414290 4.155181 4.674315 7 N 6.501542 5.208719 3.440294 4.008271 4.628292 8 N 5.331053 5.307458 3.603094 2.867534 3.621907 9 N 2.596334 7.620944 4.733369 4.191211 4.231712 10 N 9.325027 14.566549 11.557791 11.686987 11.588167 11 C 7.252866 5.104797 4.637790 4.573452 5.105909 12 C 5.602189 5.277077 4.837832 3.007691 3.669306 13 C 4.277344 5.768660 2.961976 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514045 3.610039 2.357841 2.456719 2.515465 16 C 5.019198 2.342292 3.625454 2.776587 2.478974 17 C 6.305839 1.345320 4.085901 4.159300 3.809485 18 C 7.040357 2.368841 3.625549 5.046914 4.811458 19 C 6.694225 3.611595 2.370548 4.865592 4.822123 20 C 5.530844 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645539 4.170586 2.856519 2.964467 23 C 1.685121 8.373767 6.586203 4.421195 4.343520 24 C 2.555758 8.514427 6.054425 4.884880 4.846671 25 C 3.984066 9.734895 7.056298 6.340606 6.278205 26 C 4.669519 10.803796 8.406157 7.283019 7.187352 27 C 6.044476 11.975365 9.418765 8.619476 8.515887 28 C 6.747293 12.183401 9.274124 9.108668 9.022127 29 C 6.300291 11.252807 8.073993 8.381675 8.323717 30 C 4.995342 10.001186 6.874165 7.001872 6.960200 31 C 8.169614 13.489644 10.517252 10.531444 10.437391 32 H 8.280940 5.347733 5.182921 5.584500 6.052029 33 H 5.068595 5.662882 5.460777 2.690619 3.348767 34 H 4.728240 2.551809 4.517670 2.431148 1.979113 35 H 8.024675 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099953 2.197305 3.368007 3.642864 37 H 2.415970 9.137265 7.649908 5.191853 5.069033 38 H 4.378089 10.835401 8.786182 7.124109 7.015247 39 H 6.728628 12.826737 10.440966 9.400148 9.280531 40 H 7.132649 11.610329 8.207758 9.011880 8.966814 41 H 4.947326 9.335825 5.936808 6.572642 6.563636 42 H 4.910452 6.217476 2.327217 3.293051 4.056673 43 H 3.949811 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528003 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802109 14.340058 13 C 3.584632 2.423716 1.438460 4.693080 12.121879 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248752 3.177075 2.852587 4.620138 12.010651 16 C 4.125922 3.704904 3.434647 5.553264 12.861417 17 C 4.734511 4.266388 4.385355 6.594228 13.649168 18 C 5.438494 4.452884 4.868293 6.833475 13.621779 19 C 5.489444 3.987369 4.445072 6.121520 12.858656 20 C 4.917708 3.302699 3.456260 5.022380 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855351 1.337537 8.877874 23 C 8.487391 7.959844 6.845617 2.299155 7.750711 24 C 8.864422 7.984163 7.019268 1.337936 6.840371 25 C 10.282852 9.281673 8.378388 2.432346 5.372533 26 C 11.299952 10.457683 9.470559 3.707680 4.818551 27 C 12.611913 11.669990 10.732536 4.845833 3.498983 28 C 12.994456 11.835214 11.021263 5.045667 2.586899 29 C 12.127148 10.815417 10.104220 4.203852 3.501967 30 C 10.759380 9.499835 8.756145 2.822591 4.820111 31 C 14.395909 13.181445 12.400901 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860353 16.313438 33 H 2.145351 3.227097 2.126999 6.630348 14.087229 34 H 3.973786 4.108391 3.581973 5.760328 13.091454 35 H 6.242831 5.345091 5.871980 7.749688 14.279361 36 H 6.176487 4.662790 4.143225 2.547911 9.699693 37 H 9.225978 8.868193 7.698531 3.331277 7.686679 38 H 11.165192 10.529765 9.450550 4.062802 5.616180 39 H 13.422011 12.580591 11.592797 5.805941 3.478751 40 H 12.606890 11.147345 10.546484 4.840098 3.483368 41 H 10.142612 8.740628 8.105191 2.458457 5.637096 42 H 4.201337 2.488410 2.045891 4.770869 11.964197 43 H 4.002418 3.235544 2.078259 4.651189 11.922918 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242962 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705582 3.552965 2.559184 1.394264 17 C 4.459352 4.652162 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698575 5.305137 4.397916 3.841007 2.409882 20 C 4.253415 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610307 2.506033 1.469752 2.417962 22 C 6.775965 5.524658 3.588276 2.558660 3.596283 23 C 8.813088 7.231807 5.651254 4.719029 5.815515 24 C 8.981317 7.639056 5.702324 4.777897 5.732283 25 C 10.334507 9.063663 7.020491 6.142932 7.002076 26 C 11.461003 10.047412 8.136055 7.274066 8.207311 27 C 12.716314 11.365981 9.369619 8.529810 9.398748 28 C 12.955046 11.788190 9.628091 8.811059 9.549140 29 C 11.975872 10.968652 8.711512 7.909244 8.541215 30 C 10.638033 9.598373 7.372898 6.539487 7.214835 31 C 14.323209 13.195160 10.999327 10.203655 10.900701 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075989 2.843494 3.317129 3.999214 34 H 4.266344 3.489340 3.786313 2.786846 2.173320 35 H 5.591686 6.363422 6.136611 5.429979 3.869444 36 H 5.831383 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964417 6.560898 5.662737 6.774212 38 H 11.453026 9.893877 8.174711 7.318416 8.343833 39 H 13.594583 12.159144 10.247211 9.414886 10.327654 40 H 12.347319 11.495641 9.162508 8.401536 8.912021 41 H 9.913360 9.037577 6.737323 5.927987 6.480439 42 H 3.737488 3.331878 1.083380 2.173862 2.846963 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673031 4.970434 4.253570 2.981752 22 C 4.475791 5.647027 6.064286 5.460537 4.269865 23 C 6.406805 7.599118 8.193993 7.753771 6.631125 24 C 6.516886 7.602632 7.966545 7.359500 6.275648 25 C 7.817185 8.813715 9.057132 8.390310 7.384473 26 C 8.932697 9.965342 10.302356 9.705139 8.691422 27 C 10.153943 11.123632 11.369525 10.729154 9.772016 28 C 10.391222 11.259813 11.335122 10.601966 9.725827 29 C 9.455905 10.260492 10.221269 9.417124 8.582261 30 C 8.134826 8.996839 9.025947 8.239246 7.335582 31 C 11.748577 12.569068 12.582937 11.830872 11.007348 32 H 4.706573 4.813957 5.007573 4.962011 4.780691 33 H 4.037975 5.137482 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259835 8.457348 9.130679 8.761682 7.655360 38 H 8.973314 10.074160 10.549258 10.039883 8.983867 39 H 11.031516 12.025120 12.331273 11.733336 10.765470 40 H 9.872043 10.579106 10.399843 9.532351 8.788151 41 H 7.472502 8.266546 8.182473 7.322487 6.456850 42 H 4.063706 5.012010 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500890 1.397179 27 C 7.205672 5.973455 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454688 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153501 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491697 7.731853 9.827942 9.944956 11.274136 33 H 4.645834 5.319029 6.721276 7.304541 8.753982 34 H 3.869497 4.581445 6.217318 6.556876 7.921773 35 H 5.999229 7.050549 9.126269 8.866194 9.894426 36 H 1.080597 2.085192 4.450153 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192238 4.832314 2.704944 2.735571 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933627 6.173889 5.897972 4.612335 3.394989 41 H 4.460966 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886511 6.089346 5.901558 7.094180 43 H 2.826470 3.561693 5.291475 5.482142 6.803187 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709090 32 H 12.434492 13.670143 13.854999 12.829425 11.508834 33 H 9.625365 10.974685 11.514450 10.804057 9.431879 34 H 8.922482 10.199201 10.576862 9.754730 8.413735 35 H 11.135144 12.155775 12.068027 10.938071 9.798263 36 H 6.238317 7.306446 7.293368 6.203429 4.908005 37 H 2.876397 4.206575 5.251150 5.289072 4.302194 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292277 9.440319 9.551288 8.536413 7.252284 43 H 7.806074 9.058907 9.422070 8.615471 7.289888 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933985 4.153353 0.000000 34 H 11.961159 4.989876 3.570838 0.000000 35 H 13.271848 5.609248 7.027141 4.251742 0.000000 36 H 8.608658 6.637567 5.409975 4.506865 5.821173 37 H 6.581517 10.688773 7.349302 6.961832 10.046831 38 H 4.567918 12.460962 9.366733 8.833867 11.410902 39 H 2.664446 14.569346 11.702436 11.008877 13.118454 40 H 2.667201 13.146647 11.418675 10.270982 11.058497 41 H 4.585073 10.736527 8.980985 7.865085 8.942046 42 H 10.873265 4.576695 3.828176 4.524067 6.135250 43 H 10.797529 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590570 2.205561 0.000000 39 H 8.304419 4.648919 2.447808 0.000000 40 H 6.525628 6.310317 4.944784 4.290253 0.000000 41 H 4.099303 4.782052 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459079 10.369245 8.874987 43 H 3.380085 6.114648 7.755274 9.875811 9.147338 41 42 43 41 H 0.000000 42 H 6.515721 0.000000 43 H 6.776019 1.779837 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): 0.3357451 0.0584791 0.0557241 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 2822.9051127727 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 = 2822.8698951003 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000040 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2051 648. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2962 851. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000496 -0.000000123 -0.000000290 2 9 -0.000001642 0.000001447 0.000000650 3 9 0.000000280 -0.000000030 0.000000078 4 8 -0.000001083 0.000000059 -0.000000372 5 1 -0.000001174 0.000000322 -0.000000127 6 7 -0.000002069 -0.000000235 -0.000000928 7 7 -0.000000975 -0.000000343 -0.000000667 8 7 -0.000001155 -0.000000399 -0.000000786 9 7 0.000000568 -0.000000143 0.000000105 10 7 0.000003101 -0.000000320 0.000000845 11 6 -0.000001563 -0.000000264 -0.000000764 12 6 -0.000001591 -0.000000384 -0.000000927 13 6 -0.000000639 -0.000000506 -0.000000696 14 6 -0.000000603 -0.000000086 -0.000000300 15 6 -0.000000646 0.000000341 0.000000078 16 6 -0.000001090 0.000000733 0.000000258 17 6 -0.000001136 0.000001141 0.000000528 18 6 -0.000000706 0.000001083 0.000000695 19 6 -0.000000265 0.000000771 0.000000478 20 6 -0.000000212 0.000000286 0.000000255 21 6 -0.000000047 -0.000000077 -0.000000089 22 6 0.000000010 -0.000000144 -0.000000080 23 6 0.000000000 -0.000000179 -0.000000140 24 6 0.000000597 -0.000000172 0.000000026 25 6 0.000001085 -0.000000216 0.000000215 26 6 0.000001113 -0.000000269 0.000000183 27 6 0.000001613 -0.000000322 0.000000321 28 6 0.000002131 -0.000000255 0.000000567 29 6 0.000002152 -0.000000198 0.000000594 30 6 0.000001616 -0.000000167 0.000000431 31 6 0.000002684 -0.000000281 0.000000741 32 1 -0.000001667 -0.000000162 -0.000000739 33 1 -0.000001843 -0.000000393 -0.000001019 34 1 -0.000001490 0.000000746 0.000000086 35 1 -0.000000699 0.000001415 0.000000966 36 1 0.000000352 -0.000000131 0.000000016 37 1 -0.000000111 -0.000000176 -0.000000211 38 1 0.000000710 -0.000000292 0.000000010 39 1 0.000001629 -0.000000345 0.000000299 40 1 0.000002537 -0.000000169 0.000000771 41 1 0.000001619 -0.000000128 0.000000479 42 1 -0.000000227 -0.000000637 -0.000000625 43 1 -0.000000664 -0.000000798 -0.000000917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003101 RMS 0.000000888 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 0.000000016 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 DE= -2.59D-11 DEPred=-4.83D-12 R= 5.36D+00 Trust test= 5.36D+00 RLast= 9.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00514 0.00605 0.00872 0.01129 Eigenvalues --- 0.01210 0.01284 0.01536 0.01629 0.01840 Eigenvalues --- 0.01859 0.01890 0.01949 0.02081 0.02119 Eigenvalues --- 0.02122 0.02179 0.02183 0.02188 0.02223 Eigenvalues --- 0.02226 0.02236 0.02253 0.02259 0.02305 Eigenvalues --- 0.02320 0.02359 0.02450 0.02500 0.02519 Eigenvalues --- 0.02604 0.03409 0.03813 0.04717 0.05330 Eigenvalues --- 0.05566 0.06434 0.06856 0.07000 0.07700 Eigenvalues --- 0.07921 0.08206 0.09268 0.12255 0.12802 Eigenvalues --- 0.15371 0.15879 0.15939 0.15969 0.15997 Eigenvalues --- 0.16002 0.16007 0.16020 0.16082 0.16148 Eigenvalues --- 0.16315 0.17444 0.20007 0.21917 0.22055 Eigenvalues --- 0.22814 0.23019 0.23460 0.23553 0.23673 Eigenvalues --- 0.23972 0.24319 0.24672 0.24929 0.25051 Eigenvalues --- 0.25167 0.25383 0.25785 0.25926 0.26485 Eigenvalues --- 0.27908 0.29289 0.32970 0.33771 0.34812 Eigenvalues --- 0.34941 0.35449 0.35483 0.35801 0.35865 Eigenvalues --- 0.35877 0.35920 0.35955 0.36101 0.36187 Eigenvalues --- 0.36351 0.36458 0.36965 0.38741 0.40760 Eigenvalues --- 0.40984 0.41382 0.42161 0.42331 0.42973 Eigenvalues --- 0.43871 0.45203 0.45504 0.46198 0.46540 Eigenvalues --- 0.46836 0.47235 0.47372 0.47738 0.49595 Eigenvalues --- 0.50253 0.51961 0.52345 0.52624 0.53494 Eigenvalues --- 0.54257 0.54803 0.55593 0.56174 0.57049 Eigenvalues --- 0.60736 0.67041 1.28882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-5.63035538D-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= 9.99711790D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 -0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 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2.04307 A45 2.01181 0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 -0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 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0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 0.00000 0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 -0.00000 0.00000 0.00000 0.00000 -0.89022 D37 -2.98596 -0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 0.00000 0.00000 -0.00000 -0.00000 1.03035 D45 0.09162 -0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97013 -0.00000 0.00000 -0.00000 -0.00000 -1.97014 D48 1.19028 -0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21915 -0.00000 0.00000 -0.00000 -0.00000 2.21915 D50 -0.90362 -0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00153 0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 -0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 0.00000 0.00000 0.00000 0.00000 -0.06331 D61 0.06371 0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10669 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07504 -0.00000 0.00000 -0.00004 -0.00004 -3.07508 D80 0.06710 -0.00000 0.00000 -0.00004 -0.00004 0.06706 D81 0.07815 -0.00000 0.00000 -0.00005 -0.00005 0.07810 D82 -3.06290 -0.00000 0.00000 -0.00005 -0.00005 -3.06294 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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=-4.693139D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233488 5.334818 7.763218 2 9 0 -0.209880 7.357438 1.458846 3 9 0 3.035376 10.100014 4.839440 4 8 0 2.786686 5.893094 5.091418 5 1 0 1.841226 5.708164 5.039603 6 7 0 4.846994 6.242499 1.499959 7 7 0 4.806157 8.242560 2.548194 8 7 0 4.711676 7.233170 3.441761 9 7 0 1.918374 7.707936 8.768187 10 7 0 -0.159768 9.190525 15.909505 11 6 0 4.889049 7.595875 1.403997 12 6 0 4.725138 6.052929 2.797280 13 6 0 4.466992 7.506999 4.832558 14 6 0 2.978497 7.285977 5.179772 15 6 0 2.077009 8.054422 4.163792 16 6 0 1.283489 7.344917 3.263291 17 6 0 0.549882 8.050006 2.326600 18 6 0 0.525033 9.443445 2.307306 19 6 0 1.348602 10.127427 3.174045 20 6 0 2.124179 9.440045 4.058438 21 6 0 2.626814 7.812878 6.505994 22 6 0 2.252299 7.097362 7.625953 23 6 0 1.777293 5.495467 9.377440 24 6 0 1.657977 6.836583 9.749518 25 6 0 1.270651 7.320232 11.080425 26 6 0 1.068340 6.441360 12.147554 27 6 0 0.700254 6.918349 13.391479 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732307 9.179792 12.523082 30 6 0 1.099848 8.692676 11.283602 31 6 0 0.149369 8.788418 14.867562 32 1 0 4.989777 8.118167 0.467342 33 1 0 4.646988 5.111135 3.311738 34 1 0 1.269201 6.266393 3.229062 35 1 0 -0.182950 9.937111 1.649699 36 1 0 2.643796 8.886339 6.628799 37 1 0 1.608257 4.622605 9.985547 38 1 0 1.201652 5.377076 12.017769 39 1 0 0.545611 6.235926 14.214072 40 1 0 0.599988 10.240741 12.676292 41 1 0 1.258154 9.368514 10.456555 42 1 0 4.749543 8.536211 5.018569 43 1 0 5.061620 6.838385 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057347 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776928 4.443981 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674317 7 N 6.501543 5.208719 3.440292 4.008272 4.628293 8 N 5.331054 5.307458 3.603093 2.867535 3.621909 9 N 2.596334 7.620943 4.733368 4.191210 4.231711 10 N 9.325028 14.566546 11.557788 11.686987 11.588166 11 C 7.252866 5.104796 4.637789 4.573452 5.105909 12 C 5.602191 5.277078 4.837831 3.007693 3.669308 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019197 2.342292 3.625453 2.776587 2.478975 17 C 6.305837 1.345320 4.085900 4.159300 3.809486 18 C 7.040355 2.368841 3.625549 5.046914 4.811459 19 C 6.694224 3.611595 2.370549 4.865592 4.822124 20 C 5.530843 4.067304 1.369600 3.753241 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645538 4.170585 2.856519 2.964466 23 C 1.685121 8.373764 6.586203 4.421195 4.343518 24 C 2.555758 8.514424 6.054425 4.884880 4.846669 25 C 3.984066 9.734892 7.056297 6.340606 6.278203 26 C 4.669519 10.803774 8.406159 7.283019 7.187343 27 C 6.044477 11.975345 9.418766 8.619476 8.515879 28 C 6.747294 12.183398 9.274122 9.108668 9.022126 29 C 6.300292 11.252822 8.073988 8.381676 8.323723 30 C 4.995343 10.001204 6.874161 7.001873 6.960206 31 C 8.169615 13.489641 10.517249 10.531445 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052030 33 H 5.068598 5.662884 5.460777 2.690622 3.348770 34 H 4.728239 2.551809 4.517670 2.431148 1.979114 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099953 2.197305 3.368007 3.642864 37 H 2.415969 9.137262 7.649908 5.191853 5.069030 38 H 4.378090 10.835364 8.786187 7.124110 7.015231 39 H 6.728629 12.826705 10.440969 9.400147 9.280519 40 H 7.132650 11.610358 8.207750 9.011881 8.966824 41 H 4.947327 9.335862 5.936799 6.572643 6.563649 42 H 4.910453 6.217477 2.327217 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033137 0.000000 10 N 15.536845 14.285787 13.528002 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441607 12 C 1.316749 2.205242 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693080 12.121878 14 C 4.256895 3.343740 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434647 5.553264 12.861415 17 C 4.734510 4.266388 4.385355 6.594226 13.649165 18 C 5.438493 4.452884 4.868293 6.833474 13.621775 19 C 5.489443 3.987368 4.445072 6.121519 12.858651 20 C 4.917707 3.302698 3.456259 5.022379 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903988 22 C 6.707536 5.798044 4.855352 1.337537 8.877873 23 C 8.487392 7.959845 6.845619 2.299155 7.750713 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378389 2.432345 5.372534 26 C 11.299959 10.457692 9.470570 3.707681 4.818551 27 C 12.611919 11.669996 10.732544 4.845833 3.498983 28 C 12.994456 11.835213 11.021263 5.045667 2.586899 29 C 12.127143 10.815408 10.104212 4.203850 3.501968 30 C 10.759375 9.499825 8.756136 2.822589 4.820111 31 C 14.395909 13.181444 12.400901 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973785 4.108391 3.581973 5.760327 13.091453 35 H 6.242830 5.345090 5.871980 7.749687 14.279356 36 H 6.176486 4.662789 4.143224 2.547910 9.699691 37 H 9.225978 8.868194 7.698532 3.331277 7.686683 38 H 11.165205 10.529782 9.450569 4.062805 5.616180 39 H 13.422020 12.580602 11.592811 5.805942 3.478751 40 H 12.606880 11.147330 10.546469 4.840096 3.483368 41 H 10.142601 8.740610 8.105173 2.458454 5.637096 42 H 4.201337 2.488411 2.045891 4.770869 11.964195 43 H 4.002418 3.235544 2.078259 4.651190 11.922919 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681713 3.823938 2.389019 18 C 4.824325 5.420014 5.066138 4.350311 2.790081 19 C 4.698573 5.305138 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981317 7.639058 5.702326 4.777898 5.732282 25 C 10.334507 9.063665 7.020492 6.142932 7.002075 26 C 11.461009 10.047422 8.136067 7.274068 8.207304 27 C 12.716319 11.365989 9.369630 8.529812 9.398741 28 C 12.955045 11.788191 9.628092 8.811058 9.549138 29 C 11.975865 10.968646 8.711502 7.909242 8.541219 30 C 10.638026 9.598367 7.372886 6.539485 7.214839 31 C 14.323208 13.195161 10.999327 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706593 33 H 3.141974 1.075989 2.843494 3.317130 3.999215 34 H 4.266343 3.489341 3.786313 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662630 37 H 9.656445 7.964418 6.560899 5.662736 6.774210 38 H 11.453039 9.893894 8.174734 7.318421 8.343823 39 H 13.594592 12.159156 10.247227 9.414889 10.327645 40 H 12.347307 11.495630 9.162490 8.401533 8.912028 41 H 9.913347 9.037564 6.737300 5.927983 6.480450 42 H 3.737488 3.331877 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475790 5.647026 6.064286 5.460536 4.269865 23 C 6.406803 7.599115 8.193990 7.753769 6.631124 24 C 6.516884 7.602630 7.966543 7.359498 6.275647 25 C 7.817183 8.813712 9.057129 8.390307 7.384471 26 C 8.932684 9.965324 10.302338 9.705128 8.691416 27 C 10.153932 11.123615 11.369508 10.729143 9.772010 28 C 10.391220 11.259810 11.335118 10.601962 9.725825 29 C 9.455914 10.260504 10.221280 9.417129 8.582263 30 C 8.134836 8.996853 9.025960 8.239254 7.335585 31 C 11.748575 12.569065 12.582933 11.830868 11.007345 32 H 4.706572 4.813955 5.007571 4.962008 4.780689 33 H 4.037976 5.137484 6.063687 6.005123 5.065727 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457346 9.130676 8.761681 7.655359 38 H 8.973292 10.074131 10.549230 10.039865 8.983859 39 H 11.031497 12.025095 12.331248 11.733319 10.765462 40 H 9.872060 10.579128 10.399864 9.532364 8.788156 41 H 7.472525 8.266576 8.182502 7.322505 6.456858 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719849 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202868 4.253500 2.785637 29 C 6.454685 5.534326 4.955937 3.747019 2.414340 30 C 5.092269 4.153500 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753985 34 H 3.869497 4.581445 6.217317 6.556874 7.921772 35 H 5.999229 7.050548 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914792 37 H 4.829346 3.479496 1.077151 2.227080 2.930858 38 H 6.192243 4.832317 2.704943 2.735573 2.158525 39 H 8.138345 6.859896 5.045625 4.640086 3.394282 40 H 6.933623 6.173887 5.897974 4.612335 3.394990 41 H 4.460960 3.762813 4.053947 2.659028 2.141221 42 H 2.691026 3.886511 6.089348 5.901559 7.094180 43 H 2.826470 3.561693 5.291477 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434497 13.670147 13.854998 12.829418 11.508827 33 H 9.625376 10.974694 11.514452 10.804053 9.431874 34 H 8.922469 10.199189 10.576861 9.754740 8.413747 35 H 11.135123 12.155755 12.068023 10.938084 9.798279 36 H 6.238320 7.306448 7.293366 6.203424 4.908000 37 H 2.876397 4.206577 5.251154 5.289076 4.302198 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292291 9.440331 9.551288 8.536399 7.252268 43 H 7.806093 9.058923 9.422071 8.615457 7.289872 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961158 4.989875 3.570840 0.000000 35 H 13.271843 5.609245 7.027142 4.251742 0.000000 36 H 8.608656 6.637566 5.409976 4.506866 5.821173 37 H 6.581521 10.688773 7.349304 6.961830 10.046828 38 H 4.567918 12.460972 9.366751 8.833844 11.410868 39 H 2.664446 14.569353 11.702450 11.008858 13.118424 40 H 2.667201 13.146636 11.418666 10.271000 11.058523 41 H 4.585073 10.736515 8.980973 7.865108 8.942080 42 H 10.873264 4.576695 3.828176 4.524068 6.135250 43 H 10.797530 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590576 2.205557 0.000000 39 H 8.304423 4.648919 2.447808 0.000000 40 H 6.525620 6.310322 4.944784 4.290253 0.000000 41 H 4.099293 4.782057 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459106 10.369265 8.874962 43 H 3.380085 6.114649 7.755308 9.875837 9.147314 41 42 43 41 H 0.000000 42 H 6.515690 0.000000 43 H 6.775988 1.779838 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): 0.3357449 0.0584791 0.0557241 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 2822.9051736563 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 = 2822.8699559833 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000040 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1676 173. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3365 2672. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000527 -0.000000162 -0.000000324 2 9 -0.000001619 0.000001477 0.000000675 3 9 0.000000224 -0.000000029 0.000000048 4 8 -0.000001109 -0.000000008 -0.000000385 5 1 -0.000001131 0.000000342 -0.000000146 6 7 -0.000001965 -0.000000269 -0.000000890 7 7 -0.000001111 -0.000000351 -0.000000687 8 7 -0.000001040 -0.000000440 -0.000000709 9 7 0.000000561 -0.000000159 0.000000070 10 7 0.000003097 -0.000000307 0.000000876 11 6 -0.000001533 -0.000000236 -0.000000774 12 6 -0.000001773 -0.000000350 -0.000000991 13 6 -0.000000601 -0.000000516 -0.000000687 14 6 -0.000000510 -0.000000113 -0.000000228 15 6 -0.000000664 0.000000457 0.000000060 16 6 -0.000001162 0.000000714 0.000000208 17 6 -0.000001183 0.000001002 0.000000468 18 6 -0.000000680 0.000001143 0.000000696 19 6 -0.000000153 0.000000693 0.000000615 20 6 -0.000000209 0.000000401 0.000000193 21 6 -0.000000054 -0.000000113 -0.000000083 22 6 0.000000065 -0.000000055 -0.000000097 23 6 0.000000010 -0.000000138 -0.000000097 24 6 0.000000529 -0.000000192 0.000000030 25 6 0.000001115 -0.000000219 0.000000243 26 6 0.000001114 -0.000000261 0.000000172 27 6 0.000001646 -0.000000294 0.000000341 28 6 0.000002134 -0.000000249 0.000000560 29 6 0.000002119 -0.000000211 0.000000587 30 6 0.000001611 -0.000000162 0.000000460 31 6 0.000002689 -0.000000311 0.000000682 32 1 -0.000001662 -0.000000163 -0.000000738 33 1 -0.000001860 -0.000000388 -0.000001003 34 1 -0.000001487 0.000000749 0.000000101 35 1 -0.000000733 0.000001424 0.000000941 36 1 0.000000368 -0.000000132 0.000000013 37 1 -0.000000110 -0.000000191 -0.000000195 38 1 0.000000732 -0.000000299 0.000000007 39 1 0.000001640 -0.000000340 0.000000296 40 1 0.000002526 -0.000000186 0.000000765 41 1 0.000001595 -0.000000132 0.000000470 42 1 -0.000000221 -0.000000643 -0.000000620 43 1 -0.000000677 -0.000000781 -0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003097 RMS 0.000000888 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 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 36 DE= 1.27D-11 DEPred=-4.69D-12 R=-2.71D+00 Trust test=-2.71D+00 RLast= 9.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00101 0.00510 0.00602 0.00877 0.01128 Eigenvalues --- 0.01208 0.01280 0.01536 0.01628 0.01840 Eigenvalues --- 0.01863 0.01893 0.01943 0.02081 0.02119 Eigenvalues --- 0.02122 0.02178 0.02183 0.02188 0.02223 Eigenvalues --- 0.02226 0.02236 0.02253 0.02259 0.02308 Eigenvalues --- 0.02323 0.02359 0.02451 0.02500 0.02519 Eigenvalues --- 0.02605 0.03406 0.03808 0.04739 0.05330 Eigenvalues --- 0.05566 0.06436 0.06860 0.07005 0.07697 Eigenvalues --- 0.07921 0.08210 0.09269 0.12259 0.12804 Eigenvalues --- 0.15383 0.15880 0.15939 0.15968 0.15997 Eigenvalues --- 0.16002 0.16007 0.16020 0.16086 0.16149 Eigenvalues --- 0.16318 0.17471 0.19980 0.21901 0.22055 Eigenvalues --- 0.22813 0.23015 0.23462 0.23569 0.23680 Eigenvalues --- 0.23970 0.24324 0.24686 0.24930 0.25048 Eigenvalues --- 0.25170 0.25398 0.25796 0.25929 0.26499 Eigenvalues --- 0.27920 0.29294 0.32972 0.33780 0.34814 Eigenvalues --- 0.34939 0.35447 0.35487 0.35802 0.35865 Eigenvalues --- 0.35877 0.35921 0.35955 0.36103 0.36188 Eigenvalues --- 0.36350 0.36460 0.36952 0.38753 0.40771 Eigenvalues --- 0.40979 0.41381 0.42165 0.42339 0.42973 Eigenvalues --- 0.43864 0.45199 0.45502 0.46200 0.46535 Eigenvalues --- 0.46822 0.47235 0.47370 0.47746 0.49590 Eigenvalues --- 0.50253 0.51968 0.52353 0.52626 0.53512 Eigenvalues --- 0.54246 0.54770 0.55584 0.56191 0.57049 Eigenvalues --- 0.60734 0.67046 1.28886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-8.11107011D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00733848D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 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2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 -0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 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0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 -0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89022 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 0.00000 0.00000 0.00000 0.00000 0.09162 D46 -3.03115 0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97014 0.00000 0.00000 0.00000 0.00000 -1.97014 D48 1.19028 0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21915 0.00000 0.00000 0.00000 0.00000 2.21915 D50 -0.90362 0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 0.00000 0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D54 3.04243 0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 -0.00000 0.00000 -0.00000 -0.00000 0.04918 D56 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 -0.00000 -0.00000 -3.00152 D58 0.08644 -0.00000 0.00000 -0.00000 -0.00000 0.08644 D59 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 0.00000 0.00000 0.06371 D62 -3.13765 0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 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0.07816 D82 -3.06294 0.00000 0.00000 0.00006 0.00006 -3.06289 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00001 0.00001 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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 0.000033 0.000004 NO Predicted change in Energy=-6.977524D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233471 5.334818 7.763214 2 9 0 -0.209880 7.357465 1.458844 3 9 0 3.035395 10.100012 4.839444 4 8 0 2.786674 5.893093 5.091416 5 1 0 1.841213 5.708170 5.039598 6 7 0 4.846988 6.242486 1.499959 7 7 0 4.806165 8.242547 2.548196 8 7 0 4.711675 7.233157 3.441763 9 7 0 1.918372 7.707937 8.768186 10 7 0 -0.159765 9.190521 15.909508 11 6 0 4.889054 7.595863 1.403999 12 6 0 4.725128 6.052917 2.797280 13 6 0 4.466992 7.506987 4.832559 14 6 0 2.978495 7.285975 5.179771 15 6 0 2.077014 8.054428 4.163792 16 6 0 1.283489 7.344930 3.263290 17 6 0 0.549887 8.050025 2.326599 18 6 0 0.525049 9.443465 2.307307 19 6 0 1.348622 10.127440 3.174047 20 6 0 2.124194 9.440051 4.058440 21 6 0 2.626815 7.812876 6.505994 22 6 0 2.252293 7.097362 7.625952 23 6 0 1.777278 5.495467 9.377437 24 6 0 1.657972 6.836584 9.749517 25 6 0 1.270648 7.320232 11.080424 26 6 0 1.068396 6.441365 12.147568 27 6 0 0.700312 6.918352 13.391494 28 6 0 0.530014 8.292024 13.583792 29 6 0 0.732249 9.179786 12.523069 30 6 0 1.099789 8.692672 11.283587 31 6 0 0.149371 8.788415 14.867563 32 1 0 4.989788 8.118155 0.467344 33 1 0 4.646969 5.111122 3.311737 34 1 0 1.269192 6.266406 3.229060 35 1 0 -0.182930 9.937138 1.649700 36 1 0 2.643804 8.886337 6.628801 37 1 0 1.608233 4.622607 9.985543 38 1 0 1.201758 5.377085 12.017794 39 1 0 0.545716 6.235933 14.214099 40 1 0 0.599885 10.240731 12.676268 41 1 0 1.258050 9.368506 10.456529 42 1 0 4.749551 8.536196 5.018571 43 1 0 5.061615 6.838367 5.451948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057347 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221791 0.000000 5 H 2.776930 4.443980 4.555700 0.964768 0.000000 6 N 6.847094 5.178492 5.414289 4.155181 4.674315 7 N 6.501543 5.208720 3.440293 4.008272 4.628292 8 N 5.331053 5.307459 3.603094 2.867534 3.621907 9 N 2.596334 7.620943 4.733369 4.191211 4.231712 10 N 9.325027 14.566548 11.557792 11.686987 11.588167 11 C 7.252866 5.104798 4.637790 4.573453 5.105908 12 C 5.602189 5.277078 4.837831 3.007691 3.669306 13 C 4.277344 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514045 3.610039 2.357841 2.456719 2.515465 16 C 5.019197 2.342292 3.625453 2.776588 2.478974 17 C 6.305838 1.345320 4.085901 4.159301 3.809485 18 C 7.040356 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530844 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645538 4.170586 2.856519 2.964467 23 C 1.685121 8.373766 6.586203 4.421195 4.343521 24 C 2.555758 8.514425 6.054426 4.884880 4.846672 25 C 3.984066 9.734894 7.056298 6.340606 6.278205 26 C 4.669519 10.803798 8.406156 7.283019 7.187354 27 C 6.044476 11.975367 9.418765 8.619476 8.515889 28 C 6.747293 12.183399 9.274125 9.108668 9.022128 29 C 6.300291 11.252801 8.073995 8.381675 8.323716 30 C 4.995342 10.001180 6.874167 7.001872 6.960198 31 C 8.169613 13.489642 10.517253 10.531444 10.437391 32 H 8.280940 5.347734 5.182920 5.584501 6.052029 33 H 5.068596 5.662883 5.460776 2.690619 3.348766 34 H 4.728239 2.551809 4.517670 2.431148 1.979112 35 H 8.024674 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137263 7.649908 5.191853 5.069033 38 H 4.378089 10.835407 8.786181 7.124109 7.015250 39 H 6.728628 12.826741 10.440966 9.400148 9.280534 40 H 7.132649 11.610321 8.207760 9.011880 8.966812 41 H 4.947326 9.335816 5.936810 6.572642 6.563633 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949812 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528003 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802109 14.340058 13 C 3.584632 2.423716 1.438460 4.693080 12.121879 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248752 3.177075 2.852587 4.620137 12.010651 16 C 4.125923 3.704905 3.434648 5.553264 12.861416 17 C 4.734512 4.266389 4.385355 6.594226 13.649167 18 C 5.438495 4.452885 4.868294 6.833474 13.621778 19 C 5.489444 3.987369 4.445072 6.121519 12.858655 20 C 4.917708 3.302699 3.456259 5.022379 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855351 1.337537 8.877874 23 C 8.487391 7.959845 6.845617 2.299155 7.750711 24 C 8.864422 7.984163 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378388 2.432346 5.372533 26 C 11.299951 10.457682 9.470558 3.707679 4.818551 27 C 12.611912 11.669988 10.732534 4.845832 3.498983 28 C 12.994456 11.835214 11.021263 5.045667 2.586899 29 C 12.127149 10.815419 10.104223 4.203852 3.501967 30 C 10.759382 9.499837 8.756147 2.822592 4.820111 31 C 14.395909 13.181446 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860353 16.313439 33 H 2.145351 3.227097 2.126999 6.630349 14.087229 34 H 3.973787 4.108392 3.581973 5.760327 13.091453 35 H 6.242832 5.345092 5.871981 7.749687 14.279359 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698531 3.331277 7.686678 38 H 11.165190 10.529762 9.450546 4.062801 5.616180 39 H 13.422009 12.580588 11.592795 5.805941 3.478751 40 H 12.606892 11.147348 10.546488 4.840099 3.483368 41 H 10.142614 8.740631 8.105195 2.458458 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651189 11.922919 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242962 3.201160 1.544353 0.000000 15 C 3.966650 3.589695 2.541444 1.560577 0.000000 16 C 4.064484 3.705583 3.552965 2.559184 1.394264 17 C 4.459353 4.652163 4.681713 3.823938 2.389019 18 C 4.824327 5.420014 5.066138 4.350311 2.790081 19 C 4.698576 5.305138 4.397916 3.841007 2.409882 20 C 4.253415 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610307 2.506033 1.469752 2.417962 22 C 6.775965 5.524658 3.588276 2.558660 3.596283 23 C 8.813088 7.231807 5.651255 4.719029 5.815515 24 C 8.981317 7.639056 5.702324 4.777897 5.732282 25 C 10.334507 9.063664 7.020492 6.142932 7.002076 26 C 11.461002 10.047411 8.136053 7.274066 8.207311 27 C 12.716313 11.365980 9.369617 8.529810 9.398748 28 C 12.955046 11.788190 9.628092 8.811059 9.549139 29 C 11.975874 10.968654 8.711515 7.909245 8.541214 30 C 10.638035 9.598375 7.372901 6.539488 7.214833 31 C 14.323210 13.195160 10.999328 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075989 2.843494 3.317128 3.999214 34 H 4.266345 3.489341 3.786314 2.786846 2.173320 35 H 5.591687 6.363422 6.136612 5.429979 3.869444 36 H 5.831383 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964418 6.560899 5.662737 6.774211 38 H 11.453024 9.893875 8.174706 7.318415 8.343835 39 H 13.594582 12.159142 10.247208 9.414886 10.327655 40 H 12.347321 11.495644 9.162513 8.401537 8.912019 41 H 9.913362 9.037581 6.737329 5.927988 6.480436 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475790 5.647026 6.064285 5.460536 4.269865 23 C 6.406804 7.599116 8.193992 7.753771 6.631125 24 C 6.516885 7.602631 7.966544 7.359499 6.275648 25 C 7.817184 8.813714 9.057131 8.390309 7.384472 26 C 8.932698 9.965344 10.302358 9.705140 8.691422 27 C 10.153945 11.123633 11.369526 10.729155 9.772017 28 C 10.391221 11.259811 11.335121 10.601965 9.725827 29 C 9.455901 10.260488 10.221265 9.417121 8.582260 30 C 8.134822 8.996834 9.025942 8.239243 7.335580 31 C 11.748576 12.569066 12.582936 11.830871 11.007348 32 H 4.706574 4.813958 5.007574 4.962011 4.780691 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259834 8.457347 9.130677 8.761682 7.655360 38 H 8.973318 10.074165 10.549262 10.039885 8.983868 39 H 11.031519 12.025124 12.331277 11.733338 10.765471 40 H 9.872038 10.579099 10.399836 9.532347 8.788149 41 H 7.472496 8.266538 8.182465 7.322481 6.456847 42 H 4.063707 5.012011 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500890 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397390 6.315799 5.202866 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153502 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213698 32 H 6.491697 7.731854 9.827943 9.944956 11.274136 33 H 4.645834 5.319029 6.721277 7.304542 8.753982 34 H 3.869497 4.581445 6.217318 6.556875 7.921772 35 H 5.999228 7.050548 9.126268 8.866193 9.894424 36 H 1.080597 2.085192 4.450153 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192237 4.832313 2.704944 2.735571 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933629 6.173890 5.897972 4.612335 3.394989 41 H 4.460967 3.762816 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901558 7.094180 43 H 2.826470 3.561693 5.291475 5.482143 6.803188 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709090 32 H 12.434491 13.670142 13.855000 12.829427 11.508835 33 H 9.625364 10.974684 11.514450 10.804059 9.431881 34 H 8.922484 10.199203 10.576861 9.754727 8.413731 35 H 11.135146 12.155777 12.068025 10.938065 9.798257 36 H 6.238316 7.306446 7.293368 6.203430 4.908007 37 H 2.876397 4.206575 5.251150 5.289071 4.302193 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292274 9.440317 9.551289 8.536416 7.252288 43 H 7.806071 9.058905 9.422071 8.615475 7.289892 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933986 4.153353 0.000000 34 H 11.961158 4.989877 3.570839 0.000000 35 H 13.271846 5.609250 7.027141 4.251742 0.000000 36 H 8.608658 6.637567 5.409975 4.506865 5.821172 37 H 6.581517 10.688774 7.349303 6.961831 10.046829 38 H 4.567918 12.460960 9.366730 8.833871 11.410907 39 H 2.664446 14.569344 11.702434 11.008879 13.118458 40 H 2.667201 13.146650 11.418678 10.270977 11.058488 41 H 4.585073 10.736529 8.980988 7.865079 8.942036 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797530 5.146774 2.781332 4.432927 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590568 2.205561 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525630 6.310316 4.944784 4.290253 0.000000 41 H 4.099306 4.782051 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459074 10.369241 8.874992 43 H 3.380085 6.114649 7.755267 9.875807 9.147345 41 42 43 41 H 0.000000 42 H 6.515727 0.000000 43 H 6.776027 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051154133 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 = 2822.8698977415 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000049 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2153. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1691 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2153. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2279 1825. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000493 -0.000000126 -0.000000296 2 9 -0.000001646 0.000001445 0.000000650 3 9 0.000000288 -0.000000023 0.000000088 4 8 -0.000001080 0.000000067 -0.000000380 5 1 -0.000001183 0.000000319 -0.000000123 6 7 -0.000002072 -0.000000236 -0.000000924 7 7 -0.000000981 -0.000000333 -0.000000660 8 7 -0.000001148 -0.000000389 -0.000000790 9 7 0.000000561 -0.000000143 0.000000124 10 7 0.000003099 -0.000000322 0.000000841 11 6 -0.000001559 -0.000000280 -0.000000752 12 6 -0.000001593 -0.000000386 -0.000000941 13 6 -0.000000628 -0.000000500 -0.000000706 14 6 -0.000000621 -0.000000086 -0.000000314 15 6 -0.000000642 0.000000333 0.000000069 16 6 -0.000001082 0.000000729 0.000000267 17 6 -0.000001131 0.000001156 0.000000534 18 6 -0.000000713 0.000001078 0.000000691 19 6 -0.000000273 0.000000773 0.000000468 20 6 -0.000000216 0.000000269 0.000000256 21 6 -0.000000047 -0.000000067 -0.000000071 22 6 0.000000010 -0.000000154 -0.000000085 23 6 0.000000002 -0.000000180 -0.000000134 24 6 0.000000612 -0.000000167 0.000000011 25 6 0.000001079 -0.000000221 0.000000212 26 6 0.000001112 -0.000000269 0.000000187 27 6 0.000001611 -0.000000337 0.000000313 28 6 0.000002126 -0.000000253 0.000000572 29 6 0.000002160 -0.000000195 0.000000587 30 6 0.000001616 -0.000000162 0.000000430 31 6 0.000002687 -0.000000274 0.000000753 32 1 -0.000001668 -0.000000162 -0.000000736 33 1 -0.000001841 -0.000000395 -0.000001022 34 1 -0.000001487 0.000000743 0.000000087 35 1 -0.000000693 0.000001415 0.000000968 36 1 0.000000348 -0.000000132 0.000000016 37 1 -0.000000113 -0.000000172 -0.000000214 38 1 0.000000707 -0.000000289 0.000000011 39 1 0.000001627 -0.000000346 0.000000300 40 1 0.000002538 -0.000000166 0.000000772 41 1 0.000001622 -0.000000128 0.000000481 42 1 -0.000000230 -0.000000637 -0.000000625 43 1 -0.000000664 -0.000000800 -0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003099 RMS 0.000000888 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 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 37 DE= -3.64D-12 DEPred=-6.98D-12 R= 5.21D-01 Trust test= 5.21D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00513 0.00606 0.00855 0.01132 Eigenvalues --- 0.01210 0.01285 0.01535 0.01629 0.01840 Eigenvalues --- 0.01859 0.01890 0.01948 0.02081 0.02119 Eigenvalues --- 0.02122 0.02174 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02236 0.02253 0.02259 0.02304 Eigenvalues --- 0.02318 0.02359 0.02451 0.02500 0.02520 Eigenvalues --- 0.02605 0.03409 0.03808 0.04715 0.05329 Eigenvalues --- 0.05566 0.06435 0.06859 0.07005 0.07692 Eigenvalues --- 0.07915 0.08206 0.09267 0.12254 0.12805 Eigenvalues --- 0.15380 0.15874 0.15938 0.15969 0.15998 Eigenvalues --- 0.16002 0.16007 0.16020 0.16089 0.16148 Eigenvalues --- 0.16319 0.17481 0.19968 0.21898 0.22056 Eigenvalues --- 0.22781 0.23012 0.23467 0.23565 0.23678 Eigenvalues --- 0.23972 0.24328 0.24678 0.24927 0.25043 Eigenvalues --- 0.25184 0.25397 0.25804 0.25943 0.26503 Eigenvalues --- 0.27919 0.29320 0.32961 0.33765 0.34808 Eigenvalues --- 0.34937 0.35447 0.35485 0.35801 0.35865 Eigenvalues --- 0.35877 0.35922 0.35955 0.36104 0.36188 Eigenvalues --- 0.36350 0.36458 0.36952 0.38724 0.40766 Eigenvalues --- 0.41009 0.41387 0.42166 0.42345 0.42974 Eigenvalues --- 0.43855 0.45209 0.45495 0.46202 0.46550 Eigenvalues --- 0.46810 0.47235 0.47363 0.47746 0.49586 Eigenvalues --- 0.50255 0.51985 0.52349 0.52630 0.53522 Eigenvalues --- 0.54198 0.54751 0.55609 0.56208 0.57047 Eigenvalues --- 0.60730 0.67020 1.28892 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-8.90132331D-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= 9.98969980D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 -0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 -0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 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0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 0.00000 0.00000 -2.93627 D33 -2.99295 0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 -0.00000 0.00000 0.00000 0.00000 -0.89022 D37 -2.98596 0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 -0.00000 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-0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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 0.000037 0.000004 NO Predicted change in Energy=-8.204025D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233490 5.334818 7.763218 2 9 0 -0.209881 7.357435 1.458848 3 9 0 3.035375 10.100014 4.839440 4 8 0 2.786687 5.893094 5.091418 5 1 0 1.841228 5.708163 5.039604 6 7 0 4.846994 6.242500 1.499958 7 7 0 4.806156 8.242561 2.548194 8 7 0 4.711676 7.233171 3.441761 9 7 0 1.918375 7.707936 8.768187 10 7 0 -0.159769 9.190526 15.909505 11 6 0 4.889048 7.595877 1.403997 12 6 0 4.725139 6.052931 2.797279 13 6 0 4.466993 7.507000 4.832558 14 6 0 2.978498 7.285977 5.179772 15 6 0 2.077009 8.054421 4.163792 16 6 0 1.283489 7.344916 3.263292 17 6 0 0.549880 8.050004 2.326601 18 6 0 0.525031 9.443443 2.307307 19 6 0 1.348600 10.127426 3.174046 20 6 0 2.124178 9.440044 4.058438 21 6 0 2.626815 7.812878 6.505994 22 6 0 2.252300 7.097362 7.625953 23 6 0 1.777294 5.495467 9.377440 24 6 0 1.657978 6.836583 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068334 6.441360 12.147553 27 6 0 0.700248 6.918348 13.391478 28 6 0 0.530013 8.292026 13.583791 29 6 0 0.732313 9.179793 12.523083 30 6 0 1.099854 8.692676 11.283603 31 6 0 0.149369 8.788418 14.867561 32 1 0 4.989775 8.118169 0.467341 33 1 0 4.646990 5.111136 3.311738 34 1 0 1.269202 6.266391 3.229063 35 1 0 -0.182953 9.937109 1.649701 36 1 0 2.643796 8.886339 6.628799 37 1 0 1.608258 4.622605 9.985547 38 1 0 1.201642 5.377075 12.017766 39 1 0 0.545600 6.235925 14.214069 40 1 0 0.599998 10.240742 12.676294 41 1 0 1.258164 9.368514 10.456557 42 1 0 4.749543 8.536212 5.018568 43 1 0 5.061621 6.838386 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776928 4.443981 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414288 4.155182 4.674316 7 N 6.501543 5.208719 3.440292 4.008272 4.628293 8 N 5.331055 5.307459 3.603093 2.867535 3.621909 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325029 14.566545 11.557788 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105909 12 C 5.602191 5.277079 4.837831 3.007693 3.669308 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835112 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478975 17 C 6.305837 1.345320 4.085900 4.159300 3.809485 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753241 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645538 4.170585 2.856519 2.964466 23 C 1.685121 8.373762 6.586203 4.421195 4.343518 24 C 2.555758 8.514423 6.054425 4.884880 4.846669 25 C 3.984066 9.734891 7.056297 6.340606 6.278203 26 C 4.669520 10.803770 8.406159 7.283019 7.187342 27 C 6.044477 11.975341 9.418767 8.619476 8.515878 28 C 6.747294 12.183396 9.274122 9.108669 9.022126 29 C 6.300292 11.252823 8.073988 8.381676 8.323723 30 C 4.995343 10.001204 6.874160 7.001873 6.960207 31 C 8.169615 13.489639 10.517249 10.531445 10.437390 32 H 8.280940 5.347731 5.182918 5.584500 6.052029 33 H 5.068599 5.662885 5.460776 2.690622 3.348770 34 H 4.728239 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099953 2.197305 3.368008 3.642864 37 H 2.415969 9.137261 7.649908 5.191853 5.069030 38 H 4.378090 10.835358 8.786188 7.124110 7.015229 39 H 6.728629 12.826699 10.440969 9.400147 9.280518 40 H 7.132650 11.610360 8.207749 9.011881 8.966826 41 H 4.947327 9.335865 5.936798 6.572644 6.563651 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033137 0.000000 10 N 15.536846 14.285786 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441607 12 C 1.316749 2.205242 1.344807 6.802110 14.340059 13 C 3.584631 2.423717 1.438460 4.693080 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852586 4.620137 12.010649 16 C 4.125922 3.704904 3.434648 5.553263 12.861414 17 C 4.734511 4.266388 4.385355 6.594226 13.649163 18 C 5.438493 4.452884 4.868293 6.833473 13.621773 19 C 5.489443 3.987368 4.445072 6.121519 12.858650 20 C 4.917706 3.302698 3.456259 5.022378 12.071721 21 C 5.696988 4.538540 3.751297 2.372850 9.903988 22 C 6.707536 5.798044 4.855352 1.337537 8.877873 23 C 8.487393 7.959845 6.845619 2.299155 7.750713 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299960 10.457693 9.470571 3.707681 4.818551 27 C 12.611919 11.669997 10.732546 4.845833 3.498983 28 C 12.994456 11.835212 11.021263 5.045667 2.586899 29 C 12.127142 10.815407 10.104211 4.203850 3.501968 30 C 10.759374 9.499824 8.756135 2.822589 4.820111 31 C 14.395909 13.181443 12.400901 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581974 5.760327 13.091452 35 H 6.242830 5.345091 5.871981 7.749686 14.279353 36 H 6.176486 4.662788 4.143224 2.547910 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686683 38 H 11.165207 10.529784 9.450571 4.062805 5.616180 39 H 13.422021 12.580604 11.592813 5.805942 3.478751 40 H 12.606879 11.147328 10.546468 4.840096 3.483368 41 H 10.142600 8.740608 8.105171 2.458453 5.637096 42 H 4.201337 2.488411 2.045891 4.770869 11.964196 43 H 4.002418 3.235544 2.078259 4.651190 11.922920 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681713 3.823938 2.389019 18 C 4.824325 5.420014 5.066139 4.350311 2.790081 19 C 4.698573 5.305138 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813089 7.231809 5.651256 4.719029 5.815513 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461010 10.047423 8.136069 7.274069 8.207303 27 C 12.716320 11.365990 9.369631 8.529812 9.398740 28 C 12.955045 11.788191 9.628092 8.811058 9.549138 29 C 11.975864 10.968646 8.711501 7.909242 8.541219 30 C 10.638025 9.598367 7.372885 6.539485 7.214839 31 C 14.323208 13.195161 10.999327 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075989 2.843494 3.317130 3.999215 34 H 4.266344 3.489342 3.786314 2.786846 2.173320 35 H 5.591685 6.363423 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662630 37 H 9.656445 7.964419 6.560899 5.662736 6.774210 38 H 11.453041 9.893897 8.174737 7.318421 8.343821 39 H 13.594593 12.159158 10.247230 9.414889 10.327643 40 H 12.347305 11.495629 9.162488 8.401532 8.912029 41 H 9.913345 9.037563 6.737298 5.927982 6.480451 42 H 3.737488 3.331877 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475790 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599114 8.193989 7.753769 6.631123 24 C 6.516884 7.602629 7.966542 7.359497 6.275647 25 C 7.817182 8.813711 9.057128 8.390306 7.384470 26 C 8.932681 9.965321 10.302335 9.705125 8.691414 27 C 10.153929 11.123612 11.369505 10.729141 9.772009 28 C 10.391219 11.259808 11.335117 10.601961 9.725824 29 C 9.455914 10.260504 10.221280 9.417129 8.582263 30 C 8.134837 8.996854 9.025960 8.239254 7.335585 31 C 11.748574 12.569063 12.582931 11.830867 11.007344 32 H 4.706572 4.813955 5.007571 4.962008 4.780688 33 H 4.037976 5.137484 6.063687 6.005123 5.065727 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259832 8.457345 9.130675 8.761680 7.655358 38 H 8.973289 10.074126 10.549226 10.039862 8.983857 39 H 11.031494 12.025090 12.331244 11.733316 10.765460 40 H 9.872061 10.579130 10.399865 9.532364 8.788156 41 H 7.472527 8.266578 8.182504 7.322506 6.456859 42 H 4.063707 5.012011 5.101030 4.183377 2.937909 43 H 4.395573 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011415 4.719849 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202869 4.253500 2.785637 29 C 6.454685 5.534326 4.955938 3.747019 2.414340 30 C 5.092269 4.153500 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319031 6.721280 7.304545 8.753985 34 H 3.869497 4.581445 6.217316 6.556874 7.921771 35 H 5.999228 7.050547 9.126264 8.866190 9.894420 36 H 1.080597 2.085192 4.450154 3.861634 4.914792 37 H 4.829346 3.479496 1.077151 2.227080 2.930858 38 H 6.192244 4.832317 2.704943 2.735573 2.158525 39 H 8.138345 6.859896 5.045625 4.640086 3.394282 40 H 6.933622 6.173887 5.897975 4.612335 3.394990 41 H 4.460960 3.762812 4.053947 2.659028 2.141221 42 H 2.691026 3.886511 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434498 13.670147 13.854998 12.829417 11.508826 33 H 9.625378 10.974696 11.514453 10.804052 9.431874 34 H 8.922467 10.199187 10.576860 9.754740 8.413747 35 H 11.135119 12.155751 12.068020 10.938084 9.798279 36 H 6.238320 7.306448 7.293366 6.203424 4.907999 37 H 2.876397 4.206577 5.251154 5.289077 4.302198 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292293 9.440333 9.551288 8.536397 7.252267 43 H 7.806095 9.058926 9.422072 8.615456 7.289871 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961157 4.989875 3.570841 0.000000 35 H 13.271841 5.609246 7.027142 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506866 5.821173 37 H 6.581522 10.688773 7.349305 6.961829 10.046826 38 H 4.567918 12.460974 9.366754 8.833841 11.410863 39 H 2.664446 14.569354 11.702452 11.008855 13.118419 40 H 2.667201 13.146634 11.418665 10.271001 11.058524 41 H 4.585073 10.736513 8.980972 7.865110 8.942082 42 H 10.873264 4.576695 3.828176 4.524068 6.135251 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590577 2.205556 0.000000 39 H 8.304423 4.648919 2.447808 0.000000 40 H 6.525619 6.310323 4.944784 4.290253 0.000000 41 H 4.099292 4.782058 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459109 10.369267 8.874960 43 H 3.380085 6.114650 7.755312 9.875840 9.147312 41 42 43 41 H 0.000000 42 H 6.515687 0.000000 43 H 6.775985 1.779838 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): 0.3357449 0.0584791 0.0557241 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 2822.9051996829 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 = 2822.8699820098 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000054 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1462. Iteration 1 A*A^-1 deviation from orthogonality is 1.36D-15 for 2483 2400. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2539 365. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000537 -0.000000172 -0.000000339 2 9 -0.000001617 0.000001484 0.000000683 3 9 0.000000226 -0.000000020 0.000000052 4 8 -0.000001111 -0.000000013 -0.000000385 5 1 -0.000001127 0.000000343 -0.000000142 6 7 -0.000001982 -0.000000275 -0.000000881 7 7 -0.000001125 -0.000000348 -0.000000689 8 7 -0.000001039 -0.000000440 -0.000000695 9 7 0.000000558 -0.000000163 0.000000068 10 7 0.000003094 -0.000000307 0.000000878 11 6 -0.000001511 -0.000000238 -0.000000770 12 6 -0.000001765 -0.000000351 -0.000001010 13 6 -0.000000593 -0.000000515 -0.000000692 14 6 -0.000000500 -0.000000120 -0.000000221 15 6 -0.000000672 0.000000476 0.000000052 16 6 -0.000001171 0.000000709 0.000000203 17 6 -0.000001185 0.000000989 0.000000458 18 6 -0.000000679 0.000001148 0.000000697 19 6 -0.000000141 0.000000681 0.000000627 20 6 -0.000000222 0.000000405 0.000000180 21 6 -0.000000056 -0.000000120 -0.000000069 22 6 0.000000080 -0.000000035 -0.000000102 23 6 0.000000015 -0.000000135 -0.000000081 24 6 0.000000518 -0.000000193 0.000000016 25 6 0.000001118 -0.000000223 0.000000251 26 6 0.000001114 -0.000000258 0.000000174 27 6 0.000001651 -0.000000294 0.000000340 28 6 0.000002131 -0.000000246 0.000000561 29 6 0.000002116 -0.000000215 0.000000581 30 6 0.000001608 -0.000000157 0.000000466 31 6 0.000002694 -0.000000313 0.000000678 32 1 -0.000001663 -0.000000162 -0.000000737 33 1 -0.000001861 -0.000000387 -0.000001003 34 1 -0.000001484 0.000000752 0.000000102 35 1 -0.000000734 0.000001424 0.000000938 36 1 0.000000368 -0.000000135 0.000000010 37 1 -0.000000109 -0.000000192 -0.000000191 38 1 0.000000736 -0.000000300 0.000000006 39 1 0.000001641 -0.000000339 0.000000297 40 1 0.000002525 -0.000000187 0.000000765 41 1 0.000001592 -0.000000134 0.000000468 42 1 -0.000000221 -0.000000645 -0.000000620 43 1 -0.000000679 -0.000000778 -0.000000925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003094 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000025 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 38 DE= -6.37D-12 DEPred=-8.20D-12 R= 7.76D-01 Trust test= 7.76D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00101 0.00509 0.00601 0.00864 0.01129 Eigenvalues --- 0.01207 0.01280 0.01536 0.01628 0.01840 Eigenvalues --- 0.01863 0.01894 0.01940 0.02081 0.02119 Eigenvalues --- 0.02122 0.02173 0.02183 0.02188 0.02223 Eigenvalues --- 0.02226 0.02236 0.02254 0.02259 0.02310 Eigenvalues --- 0.02320 0.02358 0.02451 0.02499 0.02520 Eigenvalues --- 0.02606 0.03407 0.03802 0.04742 0.05330 Eigenvalues --- 0.05566 0.06437 0.06865 0.07010 0.07688 Eigenvalues --- 0.07917 0.08209 0.09268 0.12261 0.12807 Eigenvalues --- 0.15391 0.15877 0.15938 0.15969 0.15998 Eigenvalues --- 0.16002 0.16007 0.16020 0.16092 0.16150 Eigenvalues --- 0.16321 0.17508 0.19943 0.21879 0.22056 Eigenvalues --- 0.22785 0.23010 0.23466 0.23581 0.23688 Eigenvalues --- 0.23971 0.24334 0.24695 0.24928 0.25039 Eigenvalues --- 0.25185 0.25412 0.25811 0.25946 0.26520 Eigenvalues --- 0.27931 0.29320 0.32964 0.33776 0.34815 Eigenvalues --- 0.34934 0.35444 0.35489 0.35802 0.35865 Eigenvalues --- 0.35877 0.35922 0.35954 0.36106 0.36190 Eigenvalues --- 0.36348 0.36459 0.36939 0.38732 0.40780 Eigenvalues --- 0.40994 0.41382 0.42169 0.42352 0.42974 Eigenvalues --- 0.43849 0.45203 0.45485 0.46204 0.46538 Eigenvalues --- 0.46798 0.47235 0.47362 0.47756 0.49583 Eigenvalues --- 0.50258 0.51993 0.52356 0.52633 0.53539 Eigenvalues --- 0.54187 0.54724 0.55589 0.56223 0.57048 Eigenvalues --- 0.60732 0.67036 1.28893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.21603724D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01125276D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 -0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00001 -0.00001 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 0.00000 0.00000 -0.77749 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 -0.00000 0.00000 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0.00000 0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00001 0.00001 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07509 0.00000 0.00000 0.00007 0.00007 -3.07502 D80 0.06705 0.00000 0.00000 0.00007 0.00007 0.06712 D81 0.07810 0.00000 0.00000 0.00007 0.00007 0.07817 D82 -3.06295 0.00000 0.00000 0.00007 0.00007 -3.06288 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00894 0.00000 0.00000 0.00001 0.00001 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00001 0.00001 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00001 -0.00001 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.078387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233468 5.334818 7.763214 2 9 0 -0.209880 7.357469 1.458844 3 9 0 3.035399 10.100011 4.839444 4 8 0 2.786672 5.893093 5.091415 5 1 0 1.841212 5.708171 5.039597 6 7 0 4.846987 6.242485 1.499959 7 7 0 4.806167 8.242545 2.548197 8 7 0 4.711675 7.233155 3.441763 9 7 0 1.918372 7.707937 8.768186 10 7 0 -0.159765 9.190521 15.909508 11 6 0 4.889055 7.595861 1.403999 12 6 0 4.725127 6.052915 2.797279 13 6 0 4.466992 7.506985 4.832559 14 6 0 2.978495 7.285974 5.179771 15 6 0 2.077015 8.054428 4.163792 16 6 0 1.283489 7.344932 3.263290 17 6 0 0.549887 8.050028 2.326600 18 6 0 0.525051 9.443467 2.307308 19 6 0 1.348625 10.127442 3.174048 20 6 0 2.124196 9.440051 4.058440 21 6 0 2.626815 7.812876 6.505994 22 6 0 2.252293 7.097362 7.625952 23 6 0 1.777276 5.495467 9.377436 24 6 0 1.657971 6.836585 9.749516 25 6 0 1.270648 7.320233 11.080424 26 6 0 1.068404 6.441366 12.147570 27 6 0 0.700321 6.918353 13.391496 28 6 0 0.530014 8.292024 13.583792 29 6 0 0.732240 9.179786 12.523066 30 6 0 1.099780 8.692671 11.283585 31 6 0 0.149371 8.788415 14.867563 32 1 0 4.989790 8.118153 0.467344 33 1 0 4.646967 5.111121 3.311736 34 1 0 1.269191 6.266408 3.229060 35 1 0 -0.182928 9.937142 1.649702 36 1 0 2.643806 8.886337 6.628801 37 1 0 1.608229 4.622607 9.985542 38 1 0 1.201773 5.377087 12.017797 39 1 0 0.545731 6.235934 14.214102 40 1 0 0.599870 10.240730 12.676264 41 1 0 1.258035 9.368505 10.456525 42 1 0 4.749552 8.536194 5.018571 43 1 0 5.061614 6.838364 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057347 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221791 0.000000 5 H 2.776931 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178493 5.414289 4.155181 4.674315 7 N 6.501543 5.208721 3.440293 4.008272 4.628292 8 N 5.331054 5.307459 3.603093 2.867535 3.621907 9 N 2.596334 7.620942 4.733369 4.191211 4.231712 10 N 9.325027 14.566547 11.557792 11.686987 11.588167 11 C 7.252866 5.104800 4.637789 4.573453 5.105908 12 C 5.602190 5.277079 4.837831 3.007691 3.669306 13 C 4.277344 5.768661 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515464 16 C 5.019197 2.342292 3.625453 2.776588 2.478974 17 C 6.305838 1.345320 4.085901 4.159301 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530844 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807577 2.859252 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964467 23 C 1.685121 8.373765 6.586203 4.421195 4.343521 24 C 2.555758 8.514425 6.054426 4.884880 4.846672 25 C 3.984066 9.734893 7.056298 6.340606 6.278206 26 C 4.669518 10.803801 8.406156 7.283019 7.187355 27 C 6.044476 11.975369 9.418765 8.619476 8.515890 28 C 6.747292 12.183398 9.274125 9.108668 9.022128 29 C 6.300291 11.252797 8.073996 8.381675 8.323715 30 C 4.995342 10.001176 6.874168 7.001872 6.960197 31 C 8.169613 13.489641 10.517254 10.531444 10.437392 32 H 8.280940 5.347736 5.182920 5.584501 6.052029 33 H 5.068596 5.662883 5.460776 2.690619 3.348766 34 H 4.728239 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642865 37 H 2.415970 9.137263 7.649909 5.191854 5.069033 38 H 4.378089 10.835413 8.786180 7.124109 7.015253 39 H 6.728628 12.826745 10.440966 9.400148 9.280536 40 H 7.132649 11.610314 8.207762 9.011880 8.966811 41 H 4.947326 9.335808 5.936811 6.572642 6.563631 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949812 6.633476 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441610 12 C 1.316749 2.205241 1.344807 6.802109 14.340058 13 C 3.584632 2.423717 1.438460 4.693080 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248752 3.177075 2.852587 4.620137 12.010651 16 C 4.125924 3.704906 3.434648 5.553263 12.861416 17 C 4.734513 4.266390 4.385356 6.594226 13.649166 18 C 5.438496 4.452886 4.868294 6.833473 13.621777 19 C 5.489445 3.987370 4.445073 6.121519 12.858655 20 C 4.917708 3.302699 3.456259 5.022379 12.071725 21 C 5.696989 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845617 2.299156 7.750710 24 C 8.864422 7.984163 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378388 2.432346 5.372533 26 C 11.299950 10.457680 9.470556 3.707679 4.818551 27 C 12.611911 11.669987 10.732533 4.845832 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127151 10.815421 10.104224 4.203852 3.501967 30 C 10.759383 9.499838 8.756149 2.822592 4.820111 31 C 14.395910 13.181446 12.400902 6.441988 1.158837 32 H 2.145884 2.092639 3.115724 8.860353 16.313439 33 H 2.145351 3.227097 2.126999 6.630349 14.087229 34 H 3.973788 4.108393 3.581974 5.760327 13.091452 35 H 6.242833 5.345093 5.871981 7.749686 14.279357 36 H 6.176486 4.662789 4.143224 2.547911 9.699694 37 H 9.225979 8.868194 7.698532 3.331277 7.686677 38 H 11.165188 10.529760 9.450543 4.062801 5.616181 39 H 13.422008 12.580587 11.592793 5.805940 3.478751 40 H 12.606894 11.147350 10.546491 4.840099 3.483368 41 H 10.142616 8.740634 8.105199 2.458459 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922920 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242962 3.201160 1.544353 0.000000 15 C 3.966650 3.589695 2.541444 1.560577 0.000000 16 C 4.064485 3.705583 3.552965 2.559184 1.394264 17 C 4.459354 4.652163 4.681714 3.823938 2.389019 18 C 4.824328 5.420014 5.066139 4.350311 2.790081 19 C 4.698576 5.305138 4.397916 3.841007 2.409882 20 C 4.253415 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610307 2.506033 1.469752 2.417961 22 C 6.775966 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231807 5.651255 4.719029 5.815515 24 C 8.981317 7.639056 5.702324 4.777897 5.732282 25 C 10.334507 9.063664 7.020492 6.142932 7.002076 26 C 11.461001 10.047410 8.136051 7.274065 8.207312 27 C 12.716312 11.365979 9.369616 8.529809 9.398749 28 C 12.955047 11.788190 9.628092 8.811059 9.549139 29 C 11.975875 10.968655 8.711517 7.909245 8.541213 30 C 10.638036 9.598377 7.372903 6.539488 7.214832 31 C 14.323210 13.195160 10.999328 10.203655 10.900700 32 H 1.077153 3.124717 4.438687 5.190838 4.706596 33 H 3.141975 1.075989 2.843494 3.317128 3.999214 34 H 4.266346 3.489342 3.786314 2.786846 2.173320 35 H 5.591688 6.363423 6.136612 5.429979 3.869444 36 H 5.831383 5.200071 2.907422 2.184688 2.662629 37 H 9.656446 7.964418 6.560899 5.662737 6.774211 38 H 11.453022 9.893872 8.174702 7.318414 8.343836 39 H 13.594580 12.159140 10.247205 9.414885 10.327656 40 H 12.347323 11.495646 9.162516 8.401538 8.912017 41 H 9.913365 9.037583 6.737333 5.927989 6.480433 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406803 7.599116 8.193991 7.753770 6.631125 24 C 6.516885 7.602630 7.966543 7.359498 6.275647 25 C 7.817183 8.813713 9.057130 8.390309 7.384472 26 C 8.932700 9.965346 10.302359 9.705141 8.691423 27 C 10.153946 11.123635 11.369528 10.729156 9.772017 28 C 10.391221 11.259811 11.335120 10.601964 9.725827 29 C 9.455899 10.260484 10.221261 9.417119 8.582259 30 C 8.134819 8.996831 9.025938 8.239240 7.335579 31 C 11.748576 12.569065 12.582935 11.830871 11.007348 32 H 4.706575 4.813959 5.007575 4.962012 4.780691 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857246 4.845082 3.892705 2.680177 37 H 7.259834 8.457346 9.130677 8.761681 7.655360 38 H 8.973321 10.074169 10.549266 10.039887 8.983869 39 H 11.031521 12.025127 12.331280 11.733340 10.765472 40 H 9.872034 10.579094 10.399831 9.532344 8.788148 41 H 7.472492 8.266532 8.182459 7.322477 6.456845 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395574 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011411 4.719847 3.011787 2.500889 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397390 6.315799 5.202866 4.253500 2.785636 29 C 6.454690 5.534327 4.955935 3.747019 2.414340 30 C 5.092274 4.153502 3.783453 2.471842 1.397876 31 C 8.775264 7.728058 6.605685 5.681542 4.213698 32 H 6.491697 7.731854 9.827943 9.944956 11.274136 33 H 4.645834 5.319029 6.721277 7.304542 8.753982 34 H 3.869497 4.581444 6.217317 6.556875 7.921772 35 H 5.999228 7.050547 9.126267 8.866191 9.894423 36 H 1.080597 2.085192 4.450153 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192236 4.832312 2.704944 2.735571 2.158525 39 H 8.138341 6.859894 5.045625 4.640085 3.394282 40 H 6.933629 6.173890 5.897971 4.612335 3.394989 41 H 4.460969 3.762816 4.053944 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901558 7.094180 43 H 2.826470 3.561694 5.291476 5.482143 6.803188 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434490 13.670141 13.855000 12.829428 11.508836 33 H 9.625363 10.974683 11.514450 10.804060 9.431882 34 H 8.922486 10.199204 10.576861 9.754724 8.413729 35 H 11.135147 12.155778 12.068024 10.938061 9.798252 36 H 6.238316 7.306445 7.293369 6.203431 4.908007 37 H 2.876397 4.206574 5.251149 5.289070 4.302192 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292272 9.440315 9.551289 8.536419 7.252290 43 H 7.806068 9.058903 9.422071 8.615478 7.289896 31 32 33 34 35 31 C 0.000000 32 H 15.206749 0.000000 33 H 12.933986 4.153353 0.000000 34 H 11.961157 4.989878 3.570839 0.000000 35 H 13.271844 5.609251 7.027142 4.251741 0.000000 36 H 8.608658 6.637567 5.409975 4.506865 5.821172 37 H 6.581516 10.688774 7.349303 6.961831 10.046828 38 H 4.567919 12.460958 9.366728 8.833875 11.410911 39 H 2.664446 14.569343 11.702432 11.008882 13.118462 40 H 2.667201 13.146651 11.418680 10.270973 11.058481 41 H 4.585073 10.736531 8.980990 7.865074 8.942028 42 H 10.873266 4.576695 3.828176 4.524068 6.135251 43 H 10.797530 5.146774 2.781332 4.432927 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590567 2.205562 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525631 6.310315 4.944784 4.290253 0.000000 41 H 4.099307 4.782051 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459069 10.369238 8.874996 43 H 3.380085 6.114649 7.755262 9.875803 9.147350 41 42 43 41 H 0.000000 42 H 6.515733 0.000000 43 H 6.776033 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051093740 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 = 2822.8698917030 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2277 1522. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2480 1690. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 Conv=0.88D-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 -0.000000489 -0.000000130 -0.000000304 2 9 -0.000001650 0.000001444 0.000000652 3 9 0.000000300 -0.000000012 0.000000104 4 8 -0.000001079 0.000000083 -0.000000388 5 1 -0.000001189 0.000000314 -0.000000119 6 7 -0.000002080 -0.000000240 -0.000000915 7 7 -0.000000989 -0.000000322 -0.000000653 8 7 -0.000001141 -0.000000374 -0.000000790 9 7 0.000000556 -0.000000144 0.000000139 10 7 0.000003095 -0.000000325 0.000000837 11 6 -0.000001551 -0.000000297 -0.000000738 12 6 -0.000001591 -0.000000392 -0.000000963 13 6 -0.000000617 -0.000000492 -0.000000720 14 6 -0.000000630 -0.000000095 -0.000000326 15 6 -0.000000646 0.000000329 0.000000056 16 6 -0.000001072 0.000000722 0.000000282 17 6 -0.000001124 0.000001172 0.000000538 18 6 -0.000000720 0.000001075 0.000000689 19 6 -0.000000285 0.000000780 0.000000453 20 6 -0.000000226 0.000000243 0.000000253 21 6 -0.000000049 -0.000000055 -0.000000049 22 6 0.000000009 -0.000000158 -0.000000092 23 6 0.000000001 -0.000000184 -0.000000123 24 6 0.000000629 -0.000000161 -0.000000011 25 6 0.000001072 -0.000000228 0.000000212 26 6 0.000001110 -0.000000269 0.000000196 27 6 0.000001607 -0.000000350 0.000000303 28 6 0.000002119 -0.000000247 0.000000581 29 6 0.000002167 -0.000000196 0.000000581 30 6 0.000001615 -0.000000152 0.000000431 31 6 0.000002696 -0.000000270 0.000000757 32 1 -0.000001670 -0.000000161 -0.000000733 33 1 -0.000001838 -0.000000395 -0.000001026 34 1 -0.000001482 0.000000743 0.000000086 35 1 -0.000000684 0.000001414 0.000000970 36 1 0.000000345 -0.000000136 0.000000013 37 1 -0.000000114 -0.000000167 -0.000000217 38 1 0.000000703 -0.000000286 0.000000012 39 1 0.000001625 -0.000000345 0.000000300 40 1 0.000002539 -0.000000163 0.000000773 41 1 0.000001626 -0.000000130 0.000000482 42 1 -0.000000233 -0.000000639 -0.000000625 43 1 -0.000000665 -0.000000802 -0.000000912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003095 RMS 0.000000889 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 0.000000026 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 39 DE= 3.64D-11 DEPred=-1.08D-11 R=-3.37D+00 Trust test=-3.37D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00513 0.00606 0.00841 0.01134 Eigenvalues --- 0.01211 0.01286 0.01534 0.01629 0.01840 Eigenvalues --- 0.01859 0.01889 0.01948 0.02081 0.02119 Eigenvalues --- 0.02122 0.02168 0.02182 0.02188 0.02223 Eigenvalues --- 0.02227 0.02236 0.02253 0.02259 0.02304 Eigenvalues --- 0.02316 0.02359 0.02451 0.02500 0.02520 Eigenvalues --- 0.02605 0.03411 0.03804 0.04713 0.05329 Eigenvalues --- 0.05567 0.06436 0.06862 0.07008 0.07684 Eigenvalues --- 0.07909 0.08205 0.09266 0.12254 0.12808 Eigenvalues --- 0.15387 0.15869 0.15937 0.15970 0.15998 Eigenvalues --- 0.16002 0.16007 0.16020 0.16095 0.16148 Eigenvalues --- 0.16320 0.17513 0.19936 0.21879 0.22057 Eigenvalues --- 0.22753 0.23008 0.23473 0.23571 0.23681 Eigenvalues --- 0.23972 0.24337 0.24683 0.24924 0.25034 Eigenvalues --- 0.25200 0.25407 0.25816 0.25963 0.26522 Eigenvalues --- 0.27928 0.29346 0.32947 0.33755 0.34807 Eigenvalues --- 0.34933 0.35446 0.35486 0.35801 0.35865 Eigenvalues --- 0.35878 0.35924 0.35954 0.36107 0.36190 Eigenvalues --- 0.36348 0.36457 0.36941 0.38694 0.40772 Eigenvalues --- 0.41024 0.41392 0.42168 0.42358 0.42975 Eigenvalues --- 0.43841 0.45214 0.45474 0.46206 0.46554 Eigenvalues --- 0.46787 0.47236 0.47354 0.47755 0.49582 Eigenvalues --- 0.50260 0.52011 0.52351 0.52638 0.53545 Eigenvalues --- 0.54132 0.54719 0.55618 0.56239 0.57045 Eigenvalues --- 0.60731 0.67008 1.28897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.37691321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00135631D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 -0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00001 0.00001 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77749 -0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 -0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 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0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 0.00000 0.00000 -2.93627 D33 -2.99295 0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 -0.00000 0.00000 0.00000 0.00000 -0.89022 D37 -2.98596 0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 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0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 -0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00001 -0.00001 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00001 -0.00001 0.00234 D79 -3.07502 -0.00000 0.00000 -0.00008 -0.00008 -3.07509 D80 0.06712 -0.00000 0.00000 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-0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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 0.000046 0.000004 NO Predicted change in Energy=-1.310189D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233492 5.334818 7.763219 2 9 0 -0.209882 7.357432 1.458849 3 9 0 3.035373 10.100014 4.839439 4 8 0 2.786690 5.893094 5.091419 5 1 0 1.841231 5.708162 5.039604 6 7 0 4.846995 6.242502 1.499958 7 7 0 4.806155 8.242563 2.548193 8 7 0 4.711677 7.233173 3.441761 9 7 0 1.918375 7.707936 8.768187 10 7 0 -0.159770 9.190526 15.909504 11 6 0 4.889048 7.595879 1.403996 12 6 0 4.725141 6.052933 2.797279 13 6 0 4.466993 7.507002 4.832557 14 6 0 2.978498 7.285977 5.179772 15 6 0 2.077009 8.054420 4.163792 16 6 0 1.283489 7.344914 3.263292 17 6 0 0.549879 8.050001 2.326602 18 6 0 0.525028 9.443440 2.307308 19 6 0 1.348596 10.127424 3.174046 20 6 0 2.124176 9.440043 4.058438 21 6 0 2.626816 7.812878 6.505994 22 6 0 2.252301 7.097362 7.625954 23 6 0 1.777296 5.495466 9.377440 24 6 0 1.657979 6.836583 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068326 6.441360 12.147550 27 6 0 0.700239 6.918348 13.391475 28 6 0 0.530013 8.292026 13.583790 29 6 0 0.732321 9.179794 12.523085 30 6 0 1.099862 8.692677 11.283605 31 6 0 0.149368 8.788419 14.867561 32 1 0 4.989774 8.118171 0.467341 33 1 0 4.646993 5.111138 3.311738 34 1 0 1.269203 6.266389 3.229064 35 1 0 -0.182957 9.937105 1.649702 36 1 0 2.643795 8.886339 6.628799 37 1 0 1.608262 4.622604 9.985547 38 1 0 1.201626 5.377074 12.017762 39 1 0 0.545584 6.235924 14.214065 40 1 0 0.600013 10.240743 12.676297 41 1 0 1.258179 9.368516 10.456561 42 1 0 4.749543 8.536214 5.018568 43 1 0 5.061623 6.838389 5.451945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647883 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776928 4.443980 4.555700 0.964768 0.000000 6 N 6.847096 5.178491 5.414287 4.155182 4.674316 7 N 6.501543 5.208720 3.440291 4.008272 4.628293 8 N 5.331055 5.307459 3.603092 2.867535 3.621909 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325029 14.566543 11.557787 11.686987 11.588166 11 C 7.252867 5.104797 4.637787 4.573453 5.105909 12 C 5.602192 5.277079 4.837830 3.007693 3.669308 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835112 1.408801 1.950006 15 C 4.514043 3.610039 2.357841 2.456719 2.515464 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305836 1.345320 4.085900 4.159300 3.809485 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370549 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753241 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170585 2.856519 2.964466 23 C 1.685121 8.373761 6.586203 4.421195 4.343518 24 C 2.555758 8.514422 6.054425 4.884880 4.846670 25 C 3.984066 9.734890 7.056297 6.340606 6.278203 26 C 4.669520 10.803765 8.406159 7.283019 7.187340 27 C 6.044477 11.975337 9.418767 8.619476 8.515877 28 C 6.747294 12.183395 9.274121 9.108669 9.022126 29 C 6.300292 11.252825 8.073987 8.381676 8.323725 30 C 4.995343 10.001207 6.874159 7.001873 6.960208 31 C 8.169615 13.489638 10.517249 10.531445 10.437390 32 H 8.280940 5.347732 5.182917 5.584500 6.052029 33 H 5.068599 5.662885 5.460776 2.690622 3.348770 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024672 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368008 3.642864 37 H 2.415969 9.137259 7.649908 5.191852 5.069030 38 H 4.378091 10.835351 8.786189 7.124110 7.015227 39 H 6.728629 12.826693 10.440970 9.400147 9.280516 40 H 7.132650 11.610365 8.207748 9.011881 8.966828 41 H 4.947327 9.335870 5.936797 6.572644 6.563654 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949814 6.633475 3.888323 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033137 0.000000 10 N 15.536846 14.285786 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441607 12 C 1.316749 2.205242 1.344807 6.802110 14.340059 13 C 3.584631 2.423717 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852586 4.620137 12.010648 16 C 4.125922 3.704905 3.434648 5.553263 12.861413 17 C 4.734511 4.266388 4.385356 6.594225 13.649162 18 C 5.438494 4.452884 4.868294 6.833472 13.621771 19 C 5.489443 3.987368 4.445072 6.121518 12.858648 20 C 4.917706 3.302698 3.456259 5.022378 12.071720 21 C 5.696988 4.538539 3.751297 2.372850 9.903988 22 C 6.707537 5.798043 4.855352 1.337537 8.877873 23 C 8.487393 7.959846 6.845619 2.299155 7.750713 24 C 8.864423 7.984164 7.019271 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299961 10.457694 9.470573 3.707681 4.818551 27 C 12.611921 11.669998 10.732547 4.845834 3.498983 28 C 12.994456 11.835212 11.021264 5.045666 2.586899 29 C 12.127141 10.815405 10.104210 4.203849 3.501968 30 C 10.759373 9.499822 8.756134 2.822589 4.820111 31 C 14.395909 13.181443 12.400901 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860351 16.313435 33 H 2.145351 3.227097 2.126999 6.630351 14.087232 34 H 3.973786 4.108392 3.581974 5.760327 13.091451 35 H 6.242831 5.345091 5.871981 7.749685 14.279351 36 H 6.176486 4.662788 4.143224 2.547910 9.699690 37 H 9.225979 8.868194 7.698532 3.331277 7.686684 38 H 11.165209 10.529787 9.450575 4.062806 5.616180 39 H 13.422023 12.580606 11.592816 5.805942 3.478751 40 H 12.606877 11.147325 10.546465 4.840095 3.483368 41 H 10.142598 8.740605 8.105168 2.458453 5.637096 42 H 4.201337 2.488411 2.045891 4.770869 11.964195 43 H 4.002418 3.235544 2.078259 4.651191 11.922920 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514620 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652164 4.681713 3.823938 2.389019 18 C 4.824326 5.420014 5.066139 4.350311 2.790081 19 C 4.698573 5.305138 4.397917 3.841007 2.409882 20 C 4.253412 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524660 3.588276 2.558660 3.596283 23 C 8.813089 7.231810 5.651257 4.719029 5.815513 24 C 8.981318 7.639059 5.702326 4.777898 5.732281 25 C 10.334507 9.063666 7.020493 6.142932 7.002074 26 C 11.461012 10.047425 8.136071 7.274069 8.207302 27 C 12.716321 11.365992 9.369633 8.529812 9.398739 28 C 12.955045 11.788192 9.628092 8.811058 9.549137 29 C 11.975863 10.968645 8.711499 7.909241 8.541219 30 C 10.638024 9.598365 7.372883 6.539484 7.214840 31 C 14.323208 13.195161 10.999327 10.203654 10.900698 32 H 1.077153 3.124717 4.438687 5.190836 4.706593 33 H 3.141975 1.075989 2.843494 3.317130 3.999215 34 H 4.266344 3.489342 3.786314 2.786846 2.173320 35 H 5.591685 6.363423 6.136612 5.429979 3.869444 36 H 5.831381 5.200071 2.907422 2.184689 2.662629 37 H 9.656445 7.964419 6.560899 5.662736 6.774209 38 H 11.453043 9.893900 8.174741 7.318422 8.343819 39 H 13.594595 12.159161 10.247233 9.414889 10.327641 40 H 12.347303 11.495627 9.162485 8.401531 8.912030 41 H 9.913343 9.037561 6.737294 5.927981 6.480452 42 H 3.737488 3.331877 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647025 6.064284 5.460535 4.269864 23 C 6.406801 7.599113 8.193988 7.753768 6.631123 24 C 6.516883 7.602628 7.966540 7.359496 6.275646 25 C 7.817181 8.813710 9.057126 8.390305 7.384470 26 C 8.932678 9.965317 10.302331 9.705123 8.691413 27 C 10.153927 11.123609 11.369501 10.729138 9.772007 28 C 10.391219 11.259807 11.335115 10.601959 9.725823 29 C 9.455915 10.260506 10.221281 9.417129 8.582263 30 C 8.134838 8.996856 9.025962 8.239254 7.335585 31 C 11.748574 12.569062 12.582930 11.830865 11.007344 32 H 4.706572 4.813955 5.007571 4.962008 4.780688 33 H 4.037977 5.137484 6.063688 6.005123 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259832 8.457344 9.130674 8.761679 7.655358 38 H 8.973285 10.074120 10.549220 10.039858 8.983856 39 H 11.031491 12.025085 12.331239 11.733313 10.765458 40 H 9.872063 10.579133 10.399868 9.532366 8.788156 41 H 7.472530 8.266583 8.182508 7.322509 6.456860 42 H 4.063707 5.012011 5.101030 4.183377 2.937909 43 H 4.395573 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011415 4.719849 3.011788 2.500890 1.397179 27 C 7.205674 5.973457 4.392849 3.766670 2.414092 28 C 7.397389 6.315799 5.202869 4.253500 2.785637 29 C 6.454685 5.534325 4.955938 3.747019 2.414340 30 C 5.092268 4.153500 3.783456 2.471842 1.397876 31 C 8.775262 7.728058 6.605688 5.681543 4.213698 32 H 6.491695 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319031 6.721281 7.304545 8.753986 34 H 3.869497 4.581445 6.217315 6.556873 7.921770 35 H 5.999228 7.050547 9.126263 8.866188 9.894419 36 H 1.080597 2.085192 4.450153 3.861634 4.914792 37 H 4.829346 3.479496 1.077151 2.227080 2.930858 38 H 6.192245 4.832318 2.704943 2.735573 2.158525 39 H 8.138346 6.859896 5.045625 4.640086 3.394282 40 H 6.933621 6.173887 5.897975 4.612335 3.394990 41 H 4.460959 3.762812 4.053948 2.659028 2.141221 42 H 2.691026 3.886511 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291479 5.482146 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434498 13.670148 13.854997 12.829416 11.508824 33 H 9.625380 10.974698 11.514454 10.804052 9.431873 34 H 8.922464 10.199185 10.576860 9.754742 8.413749 35 H 11.135114 12.155746 12.068018 10.938085 9.798281 36 H 6.238321 7.306448 7.293366 6.203423 4.907998 37 H 2.876397 4.206577 5.251155 5.289078 4.302199 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292296 9.440335 9.551288 8.536395 7.252264 43 H 7.806099 9.058929 9.422073 8.615454 7.289868 31 32 33 34 35 31 C 0.000000 32 H 15.206745 0.000000 33 H 12.933989 4.153353 0.000000 34 H 11.961157 4.989876 3.570841 0.000000 35 H 13.271839 5.609247 7.027143 4.251742 0.000000 36 H 8.608655 6.637565 5.409976 4.506866 5.821172 37 H 6.581522 10.688773 7.349305 6.961828 10.046825 38 H 4.567918 12.460976 9.366757 8.833837 11.410856 39 H 2.664446 14.569355 11.702455 11.008851 13.118412 40 H 2.667201 13.146632 11.418664 10.271004 11.058528 41 H 4.585073 10.736511 8.980970 7.865114 8.942087 42 H 10.873264 4.576695 3.828176 4.524068 6.135251 43 H 10.797531 5.146775 2.781331 4.432926 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590578 2.205555 0.000000 39 H 8.304424 4.648919 2.447808 0.000000 40 H 6.525618 6.310324 4.944784 4.290253 0.000000 41 H 4.099291 4.782059 4.286275 4.943659 2.474105 42 H 2.673874 7.060798 8.459114 10.369271 8.874956 43 H 3.380085 6.114650 7.755319 9.875845 9.147308 41 42 43 41 H 0.000000 42 H 6.515682 0.000000 43 H 6.775979 1.779838 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): 0.3357448 0.0584791 0.0557242 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 2822.9052143203 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 = 2822.8699966474 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000068 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 3045. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2055 1761. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2293. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3309 2650. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000549 -0.000000187 -0.000000362 2 9 -0.000001614 0.000001494 0.000000694 3 9 0.000000225 -0.000000011 0.000000055 4 8 -0.000001116 -0.000000014 -0.000000384 5 1 -0.000001121 0.000000344 -0.000000139 6 7 -0.000002006 -0.000000285 -0.000000865 7 7 -0.000001147 -0.000000341 -0.000000688 8 7 -0.000001035 -0.000000437 -0.000000674 9 7 0.000000551 -0.000000171 0.000000073 10 7 0.000003088 -0.000000305 0.000000882 11 6 -0.000001481 -0.000000245 -0.000000762 12 6 -0.000001757 -0.000000354 -0.000001046 13 6 -0.000000581 -0.000000511 -0.000000705 14 6 -0.000000481 -0.000000141 -0.000000210 15 6 -0.000000687 0.000000515 0.000000036 16 6 -0.000001182 0.000000698 0.000000202 17 6 -0.000001191 0.000000963 0.000000441 18 6 -0.000000678 0.000001159 0.000000696 19 6 -0.000000119 0.000000667 0.000000648 20 6 -0.000000235 0.000000409 0.000000164 21 6 -0.000000060 -0.000000121 -0.000000046 22 6 0.000000096 -0.000000012 -0.000000111 23 6 0.000000020 -0.000000126 -0.000000054 24 6 0.000000509 -0.000000194 -0.000000006 25 6 0.000001120 -0.000000232 0.000000259 26 6 0.000001114 -0.000000253 0.000000178 27 6 0.000001657 -0.000000301 0.000000335 28 6 0.000002125 -0.000000238 0.000000567 29 6 0.000002113 -0.000000220 0.000000571 30 6 0.000001604 -0.000000149 0.000000475 31 6 0.000002705 -0.000000316 0.000000670 32 1 -0.000001665 -0.000000161 -0.000000733 33 1 -0.000001861 -0.000000385 -0.000001003 34 1 -0.000001479 0.000000754 0.000000102 35 1 -0.000000735 0.000001425 0.000000934 36 1 0.000000371 -0.000000139 0.000000005 37 1 -0.000000109 -0.000000191 -0.000000189 38 1 0.000000741 -0.000000300 0.000000006 39 1 0.000001642 -0.000000338 0.000000297 40 1 0.000002523 -0.000000189 0.000000766 41 1 0.000001589 -0.000000136 0.000000467 42 1 -0.000000223 -0.000000649 -0.000000619 43 1 -0.000000683 -0.000000775 -0.000000927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003088 RMS 0.000000889 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 0.000000031 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 40 DE= -4.09D-12 DEPred=-1.31D-11 R= 3.12D-01 Trust test= 3.12D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00102 0.00507 0.00601 0.00854 0.01130 Eigenvalues --- 0.01207 0.01279 0.01535 0.01627 0.01840 Eigenvalues --- 0.01864 0.01894 0.01939 0.02081 0.02119 Eigenvalues --- 0.02122 0.02169 0.02182 0.02188 0.02223 Eigenvalues --- 0.02226 0.02236 0.02254 0.02259 0.02311 Eigenvalues --- 0.02319 0.02358 0.02452 0.02499 0.02520 Eigenvalues --- 0.02606 0.03410 0.03798 0.04745 0.05331 Eigenvalues --- 0.05566 0.06438 0.06869 0.07014 0.07679 Eigenvalues --- 0.07913 0.08210 0.09268 0.12262 0.12809 Eigenvalues --- 0.15399 0.15873 0.15936 0.15969 0.15998 Eigenvalues --- 0.16002 0.16007 0.16019 0.16098 0.16150 Eigenvalues --- 0.16320 0.17540 0.19912 0.21859 0.22056 Eigenvalues --- 0.22761 0.23006 0.23467 0.23587 0.23694 Eigenvalues --- 0.23970 0.24342 0.24703 0.24926 0.25031 Eigenvalues --- 0.25200 0.25423 0.25822 0.25965 0.26542 Eigenvalues --- 0.27941 0.29342 0.32953 0.33769 0.34816 Eigenvalues --- 0.34930 0.35442 0.35491 0.35802 0.35864 Eigenvalues --- 0.35878 0.35923 0.35954 0.36109 0.36192 Eigenvalues --- 0.36346 0.36458 0.36927 0.38705 0.40787 Eigenvalues --- 0.40999 0.41383 0.42172 0.42366 0.42976 Eigenvalues --- 0.43836 0.45205 0.45459 0.46208 0.46537 Eigenvalues --- 0.46777 0.47235 0.47356 0.47769 0.49582 Eigenvalues --- 0.50263 0.52019 0.52361 0.52641 0.53559 Eigenvalues --- 0.54124 0.54697 0.55592 0.56253 0.57046 Eigenvalues --- 0.60734 0.67027 1.28896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.89265811D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47148 0.52852 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 -0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 -0.00000 -0.00000 0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 -0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 -0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 -0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 -0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 -0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 -0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 -0.00000 0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 0.00000 2.04729 R20 2.05648 -0.00000 -0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 0.00000 -0.00000 0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 -0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 -0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 -0.00000 0.00000 2.05050 R30 2.57458 -0.00000 -0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 -0.00000 -0.00000 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1.78453 -0.00000 0.00000 -0.00000 0.00000 1.78453 A5 1.91553 -0.00000 -0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 -0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 0.00000 -0.00000 0.00000 -0.00000 1.95806 A9 2.01111 0.00000 -0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 -0.00000 -0.00000 0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 -0.00000 0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 0.00000 0.00000 -0.00000 0.00000 1.88678 A20 1.92138 -0.00000 -0.00000 0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 -0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 -0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 -0.00000 0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 -0.00000 0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 -0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 -0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.215750D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233480 5.334818 7.763216 2 9 0 -0.209880 7.357451 1.458846 3 9 0 3.035386 10.100013 4.839442 4 8 0 2.786680 5.893094 5.091417 5 1 0 1.841220 5.708167 5.039601 6 7 0 4.846990 6.242492 1.499958 7 7 0 4.806161 8.242553 2.548195 8 7 0 4.711675 7.233163 3.441762 9 7 0 1.918374 7.707937 8.768187 10 7 0 -0.159768 9.190523 15.909507 11 6 0 4.889050 7.595869 1.403998 12 6 0 4.725133 6.052923 2.797279 13 6 0 4.466992 7.506993 4.832558 14 6 0 2.978496 7.285976 5.179772 15 6 0 2.077012 8.054425 4.163792 16 6 0 1.283489 7.344924 3.263291 17 6 0 0.549884 8.050015 2.326600 18 6 0 0.525042 9.443454 2.307306 19 6 0 1.348612 10.127434 3.174046 20 6 0 2.124186 9.440048 4.058439 21 6 0 2.626815 7.812877 6.505994 22 6 0 2.252297 7.097362 7.625953 23 6 0 1.777286 5.495467 9.377438 24 6 0 1.657975 6.836584 9.749517 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068368 6.441363 12.147561 27 6 0 0.700283 6.918350 13.391487 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732278 9.179789 12.523075 30 6 0 1.099819 8.692674 11.283595 31 6 0 0.149370 8.788416 14.867563 32 1 0 4.989781 8.118161 0.467342 33 1 0 4.646978 5.111129 3.311737 34 1 0 1.269197 6.266399 3.229062 35 1 0 -0.182940 9.937124 1.649700 36 1 0 2.643801 8.886338 6.628800 37 1 0 1.608245 4.622606 9.985545 38 1 0 1.201705 5.377080 12.017781 39 1 0 0.545662 6.235929 14.214085 40 1 0 0.599937 10.240736 12.676280 41 1 0 1.258103 9.368510 10.456542 42 1 0 4.749547 8.536204 5.018569 43 1 0 5.061618 6.838376 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847094 5.178489 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620943 4.733369 4.191210 4.231711 10 N 9.325028 14.566546 11.557790 11.686987 11.588166 11 C 7.252866 5.104796 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822124 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645538 4.170585 2.856519 2.964466 23 C 1.685121 8.373764 6.586203 4.421195 4.343519 24 C 2.555758 8.514424 6.054425 4.884880 4.846670 25 C 3.984066 9.734892 7.056297 6.340606 6.278204 26 C 4.669519 10.803785 8.406157 7.283019 7.187348 27 C 6.044477 11.975355 9.418766 8.619476 8.515883 28 C 6.747293 12.183398 9.274123 9.108668 9.022126 29 C 6.300291 11.252811 8.073991 8.381675 8.323719 30 C 4.995343 10.001191 6.874164 7.001872 6.960202 31 C 8.169614 13.489641 10.517251 10.531444 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460777 2.690621 3.348768 34 H 4.728239 2.551809 4.517670 2.431148 1.979113 35 H 8.024674 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099953 2.197305 3.368007 3.642864 37 H 2.415970 9.137262 7.649908 5.191853 5.069031 38 H 4.378090 10.835385 8.786184 7.124109 7.015240 39 H 6.728629 12.826722 10.440967 9.400147 9.280526 40 H 7.132650 11.610339 8.207755 9.011880 8.966818 41 H 4.947326 9.335838 5.936804 6.572643 6.563641 42 H 4.910453 6.217476 2.327217 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285788 13.528003 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256895 3.343740 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010650 16 C 4.125922 3.704904 3.434647 5.553263 12.861415 17 C 4.734510 4.266387 4.385355 6.594226 13.649165 18 C 5.438493 4.452883 4.868293 6.833474 13.621776 19 C 5.489443 3.987368 4.445072 6.121519 12.858653 20 C 4.917707 3.302698 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750712 24 C 8.864422 7.984164 7.019269 1.337936 6.840372 25 C 10.282852 9.281673 8.378389 2.432345 5.372534 26 C 11.299955 10.457687 9.470564 3.707680 4.818551 27 C 12.611915 11.669993 10.732540 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127146 10.815414 10.104218 4.203851 3.501968 30 C 10.759378 9.499831 8.756142 2.822591 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313437 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973785 4.108391 3.581973 5.760327 13.091452 35 H 6.242829 5.345090 5.871980 7.749687 14.279357 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225978 8.868194 7.698532 3.331277 7.686681 38 H 11.165197 10.529772 9.450558 4.062803 5.616180 39 H 13.422015 12.580596 11.592804 5.805941 3.478751 40 H 12.606886 11.147339 10.546479 4.840097 3.483368 41 H 10.142607 8.740621 8.105184 2.458456 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651190 11.922920 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705582 3.552965 2.559184 1.394264 17 C 4.459350 4.652162 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777898 5.732282 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461006 10.047417 8.136061 7.274067 8.207308 27 C 12.716316 11.365985 9.369624 8.529811 9.398744 28 C 12.955046 11.788191 9.628092 8.811058 9.549138 29 C 11.975869 10.968650 8.711509 7.909244 8.541216 30 C 10.638030 9.598371 7.372894 6.539486 7.214836 31 C 14.323209 13.195161 10.999328 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266343 3.489341 3.786313 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662629 37 H 9.656445 7.964418 6.560899 5.662737 6.774210 38 H 11.453032 9.893885 8.174721 7.318418 8.343829 39 H 13.594587 12.159149 10.247218 9.414887 10.327650 40 H 12.347314 11.495637 9.162502 8.401535 8.912023 41 H 9.913355 9.037573 6.737315 5.927985 6.480443 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475790 5.647025 6.064285 5.460536 4.269865 23 C 6.406803 7.599115 8.193991 7.753770 6.631124 24 C 6.516884 7.602630 7.966543 7.359498 6.275647 25 C 7.817183 8.813712 9.057130 8.390308 7.384472 26 C 8.932690 9.965333 10.302348 9.705134 8.691419 27 C 10.153937 11.123624 11.369517 10.729149 9.772013 28 C 10.391220 11.259810 11.335119 10.601963 9.725826 29 C 9.455907 10.260496 10.221272 9.417125 8.582262 30 C 8.134829 8.996843 9.025951 8.239248 7.335583 31 C 11.748575 12.569065 12.582934 11.830870 11.007346 32 H 4.706572 4.813955 5.007571 4.962009 4.780689 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892706 2.680177 37 H 7.259833 8.457346 9.130677 8.761681 7.655359 38 H 8.973305 10.074147 10.549246 10.039875 8.983863 39 H 11.031507 12.025108 12.331262 11.733329 10.765466 40 H 9.872048 10.579113 10.399850 9.532355 8.788152 41 H 7.472510 8.266557 8.182484 7.322493 6.456852 42 H 4.063706 5.012010 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011413 4.719848 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454687 5.534326 4.955936 3.747019 2.414340 30 C 5.092271 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681543 4.213698 32 H 6.491696 7.731853 9.827942 9.944955 11.274136 33 H 4.645835 5.319030 6.721278 7.304543 8.753984 34 H 3.869497 4.581445 6.217317 6.556874 7.921771 35 H 5.999229 7.050548 9.126267 8.866192 9.894423 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930856 38 H 6.192240 4.832315 2.704943 2.735572 2.158525 39 H 8.138343 6.859895 5.045625 4.640085 3.394282 40 H 6.933626 6.173888 5.897973 4.612335 3.394989 41 H 4.460964 3.762814 4.053946 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482144 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434494 13.670144 13.854999 12.829422 11.508831 33 H 9.625370 10.974689 11.514452 10.804056 9.431878 34 H 8.922476 10.199195 10.576860 9.754733 8.413739 35 H 11.135134 12.155766 12.068024 10.938075 9.798268 36 H 6.238318 7.306447 7.293367 6.203427 4.908003 37 H 2.876397 4.206576 5.251152 5.289074 4.302195 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292283 9.440325 9.551289 8.536408 7.252278 43 H 7.806082 9.058915 9.422072 8.615466 7.289883 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961157 4.989875 3.570839 0.000000 35 H 13.271844 5.609246 7.027141 4.251742 0.000000 36 H 8.608657 6.637566 5.409975 4.506866 5.821173 37 H 6.581519 10.688773 7.349304 6.961830 10.046828 38 H 4.567918 12.460966 9.366741 8.833857 11.410887 39 H 2.664446 14.569349 11.702442 11.008868 13.118441 40 H 2.667201 13.146643 11.418672 10.270988 11.058506 41 H 4.585073 10.736522 8.980980 7.865093 8.942058 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797530 5.146775 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590573 2.205559 0.000000 39 H 8.304421 4.648919 2.447808 0.000000 40 H 6.525625 6.310319 4.944784 4.290253 0.000000 41 H 4.099300 4.782054 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459090 10.369254 8.874978 43 H 3.380085 6.114650 7.755288 9.875823 9.147330 41 42 43 41 H 0.000000 42 H 6.515709 0.000000 43 H 6.776008 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051758531 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 = 2822.8699581795 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000036 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 3048 2922. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2132. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2771 95. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000508 -0.000000122 -0.000000287 2 9 -0.000001635 0.000001450 0.000000649 3 9 0.000000284 -0.000000009 0.000000086 4 8 -0.000001088 0.000000024 -0.000000380 5 1 -0.000001162 0.000000328 -0.000000139 6 7 -0.000001986 -0.000000239 -0.000000931 7 7 -0.000001034 -0.000000365 -0.000000677 8 7 -0.000001099 -0.000000422 -0.000000769 9 7 0.000000576 -0.000000138 0.000000054 10 7 0.000003106 -0.000000314 0.000000856 11 6 -0.000001571 -0.000000241 -0.000000775 12 6 -0.000001697 -0.000000357 -0.000000920 13 6 -0.000000635 -0.000000520 -0.000000667 14 6 -0.000000586 -0.000000042 -0.000000279 15 6 -0.000000636 0.000000318 0.000000082 16 6 -0.000001110 0.000000748 0.000000238 17 6 -0.000001143 0.000001132 0.000000522 18 6 -0.000000694 0.000001093 0.000000698 19 6 -0.000000256 0.000000740 0.000000498 20 6 -0.000000224 0.000000310 0.000000220 21 6 -0.000000042 -0.000000117 -0.000000113 22 6 0.000000036 -0.000000108 -0.000000071 23 6 0.000000009 -0.000000184 -0.000000148 24 6 0.000000559 -0.000000180 0.000000048 25 6 0.000001099 -0.000000205 0.000000231 26 6 0.000001106 -0.000000276 0.000000181 27 6 0.000001618 -0.000000282 0.000000343 28 6 0.000002136 -0.000000261 0.000000571 29 6 0.000002136 -0.000000206 0.000000618 30 6 0.000001624 -0.000000165 0.000000434 31 6 0.000002680 -0.000000301 0.000000697 32 1 -0.000001663 -0.000000164 -0.000000742 33 1 -0.000001854 -0.000000396 -0.000001007 34 1 -0.000001493 0.000000750 0.000000095 35 1 -0.000000708 0.000001413 0.000000967 36 1 0.000000355 -0.000000127 0.000000021 37 1 -0.000000113 -0.000000189 -0.000000198 38 1 0.000000716 -0.000000300 0.000000004 39 1 0.000001630 -0.000000344 0.000000293 40 1 0.000002538 -0.000000176 0.000000767 41 1 0.000001612 -0.000000127 0.000000473 42 1 -0.000000221 -0.000000638 -0.000000624 43 1 -0.000000663 -0.000000792 -0.000000918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003106 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000010 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 41 DE= -2.82D-11 DEPred=-1.22D-11 R= 2.32D+00 Trust test= 2.32D+00 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00098 0.00513 0.00608 0.00832 0.01135 Eigenvalues --- 0.01211 0.01286 0.01534 0.01628 0.01840 Eigenvalues --- 0.01861 0.01889 0.01945 0.02081 0.02119 Eigenvalues --- 0.02122 0.02165 0.02182 0.02188 0.02223 Eigenvalues --- 0.02227 0.02236 0.02254 0.02259 0.02304 Eigenvalues --- 0.02315 0.02359 0.02452 0.02499 0.02521 Eigenvalues --- 0.02605 0.03412 0.03800 0.04725 0.05330 Eigenvalues --- 0.05567 0.06437 0.06867 0.07014 0.07678 Eigenvalues --- 0.07906 0.08204 0.09267 0.12254 0.12810 Eigenvalues --- 0.15397 0.15869 0.15935 0.15970 0.15998 Eigenvalues --- 0.16002 0.16007 0.16019 0.16100 0.16150 Eigenvalues --- 0.16318 0.17548 0.19910 0.21860 0.22057 Eigenvalues --- 0.22740 0.23005 0.23477 0.23576 0.23689 Eigenvalues --- 0.23973 0.24345 0.24698 0.24923 0.25028 Eigenvalues --- 0.25212 0.25419 0.25824 0.25982 0.26545 Eigenvalues --- 0.27940 0.29363 0.32929 0.33742 0.34817 Eigenvalues --- 0.34929 0.35444 0.35487 0.35802 0.35865 Eigenvalues --- 0.35878 0.35925 0.35955 0.36110 0.36195 Eigenvalues --- 0.36346 0.36455 0.36934 0.38684 0.40785 Eigenvalues --- 0.41040 0.41407 0.42169 0.42370 0.42976 Eigenvalues --- 0.43830 0.45217 0.45443 0.46209 0.46552 Eigenvalues --- 0.46772 0.47236 0.47348 0.47769 0.49584 Eigenvalues --- 0.50268 0.52040 0.52354 0.52645 0.53575 Eigenvalues --- 0.54109 0.54697 0.55630 0.56268 0.57048 Eigenvalues --- 0.60740 0.67033 1.28900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.87647654D-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= 9.81336858D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 -0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 -0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 -0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 -0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 -0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 -0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23219 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 -0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10601 -0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 -0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 -0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29197 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 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1.03035 D45 0.09162 -0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97014 -0.00000 0.00000 -0.00000 -0.00000 -1.97014 D48 1.19028 -0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21914 -0.00000 0.00000 -0.00000 -0.00000 2.21914 D50 -0.90362 -0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 0.00000 0.00000 0.00000 0.00000 3.04243 D55 0.04918 0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00153 -0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 -0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07505 -0.00000 0.00000 -0.00003 -0.00003 -3.07508 D80 0.06709 -0.00000 0.00000 -0.00003 -0.00003 0.06706 D81 0.07813 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-0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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=-2.009663D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233489 5.334818 7.763218 2 9 0 -0.209882 7.357437 1.458848 3 9 0 3.035375 10.100014 4.839440 4 8 0 2.786687 5.893094 5.091418 5 1 0 1.841228 5.708164 5.039603 6 7 0 4.846994 6.242499 1.499958 7 7 0 4.806156 8.242561 2.548193 8 7 0 4.711676 7.233171 3.441761 9 7 0 1.918375 7.707936 8.768187 10 7 0 -0.159770 9.190525 15.909505 11 6 0 4.889048 7.595876 1.403997 12 6 0 4.725138 6.052930 2.797279 13 6 0 4.466993 7.507000 4.832558 14 6 0 2.978498 7.285977 5.179772 15 6 0 2.077010 8.054421 4.163792 16 6 0 1.283489 7.344916 3.263292 17 6 0 0.549881 8.050005 2.326601 18 6 0 0.525032 9.443443 2.307307 19 6 0 1.348600 10.127427 3.174046 20 6 0 2.124178 9.440045 4.058438 21 6 0 2.626816 7.812878 6.505994 22 6 0 2.252300 7.097362 7.625953 23 6 0 1.777293 5.495467 9.377440 24 6 0 1.657977 6.836583 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068336 6.441360 12.147553 27 6 0 0.700250 6.918348 13.391478 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732310 9.179792 12.523083 30 6 0 1.099851 8.692676 11.283602 31 6 0 0.149369 8.788418 14.867561 32 1 0 4.989775 8.118168 0.467341 33 1 0 4.646989 5.111136 3.311738 34 1 0 1.269201 6.266392 3.229064 35 1 0 -0.182953 9.937110 1.649701 36 1 0 2.643797 8.886339 6.628800 37 1 0 1.608258 4.622605 9.985547 38 1 0 1.201646 5.377075 12.017767 39 1 0 0.545604 6.235925 14.214070 40 1 0 0.599994 10.240741 12.676293 41 1 0 1.258160 9.368514 10.456556 42 1 0 4.749544 8.536212 5.018568 43 1 0 5.061622 6.838386 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776928 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178491 5.414289 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331055 5.307459 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325028 14.566544 11.557788 11.686987 11.588166 11 C 7.252866 5.104797 4.637789 4.573452 5.105908 12 C 5.602191 5.277079 4.837831 3.007692 3.669308 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305836 1.345320 4.085900 4.159300 3.809485 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370549 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170585 2.856519 2.964466 23 C 1.685121 8.373762 6.586203 4.421195 4.343518 24 C 2.555758 8.514422 6.054425 4.884880 4.846670 25 C 3.984066 9.734890 7.056297 6.340606 6.278204 26 C 4.669519 10.803770 8.406159 7.283019 7.187342 27 C 6.044477 11.975341 9.418766 8.619476 8.515879 28 C 6.747294 12.183396 9.274122 9.108669 9.022127 29 C 6.300292 11.252822 8.073988 8.381676 8.323723 30 C 4.995343 10.001203 6.874160 7.001873 6.960207 31 C 8.169615 13.489639 10.517249 10.531445 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068598 5.662884 5.460777 2.690621 3.348769 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024672 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099953 2.197305 3.368008 3.642864 37 H 2.415969 9.137260 7.649908 5.191853 5.069030 38 H 4.378090 10.835359 8.786187 7.124110 7.015230 39 H 6.728629 12.826700 10.440969 9.400147 9.280518 40 H 7.132650 11.610358 8.207750 9.011881 8.966825 41 H 4.947327 9.335862 5.936799 6.572644 6.563651 42 H 4.910454 6.217477 2.327217 3.293051 4.056673 43 H 3.949814 6.633475 3.888323 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033137 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441607 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010648 16 C 4.125922 3.704904 3.434648 5.553263 12.861414 17 C 4.734511 4.266388 4.385355 6.594225 13.649163 18 C 5.438494 4.452884 4.868294 6.833473 13.621773 19 C 5.489444 3.987368 4.445073 6.121518 12.858650 20 C 4.917707 3.302698 3.456259 5.022378 12.071721 21 C 5.696988 4.538540 3.751297 2.372850 9.903988 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487393 7.959846 6.845619 2.299155 7.750713 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299959 10.457692 9.470571 3.707681 4.818551 27 C 12.611919 11.669997 10.732545 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127143 10.815408 10.104212 4.203850 3.501968 30 C 10.759375 9.499825 8.756136 2.822589 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581973 5.760326 13.091452 35 H 6.242831 5.345091 5.871981 7.749685 14.279353 36 H 6.176486 4.662789 4.143224 2.547910 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686683 38 H 11.165206 10.529783 9.450571 4.062805 5.616180 39 H 13.422021 12.580603 11.592813 5.805942 3.478751 40 H 12.606880 11.147329 10.546469 4.840096 3.483368 41 H 10.142601 8.740609 8.105172 2.458453 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964196 43 H 4.002418 3.235544 2.078259 4.651191 11.922920 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652163 4.681713 3.823938 2.389019 18 C 4.824326 5.420014 5.066139 4.350311 2.790081 19 C 4.698574 5.305138 4.397917 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813089 7.231809 5.651257 4.719029 5.815513 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002074 26 C 11.461010 10.047423 8.136069 7.274068 8.207303 27 C 12.716320 11.365990 9.369631 8.529812 9.398740 28 C 12.955045 11.788191 9.628092 8.811058 9.549137 29 C 11.975865 10.968646 8.711502 7.909242 8.541218 30 C 10.638026 9.598367 7.372886 6.539485 7.214839 31 C 14.323208 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075989 2.843494 3.317130 3.999215 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591685 6.363423 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184689 2.662629 37 H 9.656445 7.964419 6.560899 5.662737 6.774210 38 H 11.453040 9.893896 8.174736 7.318421 8.343822 39 H 13.594593 12.159158 10.247229 9.414889 10.327643 40 H 12.347306 11.495630 9.162489 8.401532 8.912028 41 H 9.913346 9.037564 6.737299 5.927982 6.480450 42 H 3.737488 3.331877 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599113 8.193989 7.753768 6.631123 24 C 6.516883 7.602628 7.966541 7.359497 6.275646 25 C 7.817182 8.813710 9.057127 8.390306 7.384470 26 C 8.932681 9.965321 10.302336 9.705126 8.691415 27 C 10.153929 11.123612 11.369505 10.729141 9.772009 28 C 10.391219 11.259808 11.335116 10.601961 9.725824 29 C 9.455913 10.260503 10.221279 9.417129 8.582263 30 C 8.134836 8.996853 9.025959 8.239253 7.335584 31 C 11.748574 12.569063 12.582931 11.830866 11.007344 32 H 4.706572 4.813955 5.007571 4.962009 4.780689 33 H 4.037976 5.137484 6.063687 6.005123 5.065727 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259832 8.457344 9.130675 8.761680 7.655358 38 H 8.973290 10.074127 10.549227 10.039862 8.983858 39 H 11.031495 12.025091 12.331245 11.733317 10.765460 40 H 9.872060 10.579128 10.399864 9.532364 8.788155 41 H 7.472525 8.266577 8.182502 7.322505 6.456858 42 H 4.063707 5.012011 5.101030 4.183377 2.937909 43 H 4.395573 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011415 4.719849 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202869 4.253500 2.785637 29 C 6.454685 5.534326 4.955938 3.747019 2.414340 30 C 5.092269 4.153500 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319030 6.721280 7.304544 8.753985 34 H 3.869497 4.581445 6.217315 6.556873 7.921770 35 H 5.999228 7.050547 9.126264 8.866189 9.894420 36 H 1.080597 2.085192 4.450154 3.861634 4.914792 37 H 4.829346 3.479496 1.077151 2.227080 2.930858 38 H 6.192244 4.832317 2.704943 2.735573 2.158525 39 H 8.138345 6.859896 5.045625 4.640086 3.394282 40 H 6.933623 6.173887 5.897974 4.612335 3.394990 41 H 4.460960 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089349 5.901560 7.094181 43 H 2.826470 3.561694 5.291479 5.482146 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434497 13.670147 13.854998 12.829418 11.508826 33 H 9.625377 10.974695 11.514453 10.804052 9.431874 34 H 8.922467 10.199187 10.576860 9.754740 8.413746 35 H 11.135119 12.155751 12.068020 10.938083 9.798278 36 H 6.238320 7.306448 7.293366 6.203424 4.908000 37 H 2.876397 4.206577 5.251154 5.289077 4.302198 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292293 9.440333 9.551288 8.536399 7.252268 43 H 7.806095 9.058925 9.422073 8.615457 7.289872 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961157 4.989875 3.570840 0.000000 35 H 13.271840 5.609246 7.027142 4.251742 0.000000 36 H 8.608656 6.637566 5.409976 4.506866 5.821173 37 H 6.581521 10.688773 7.349304 6.961829 10.046826 38 H 4.567918 12.460973 9.366753 8.833842 11.410864 39 H 2.664446 14.569354 11.702451 11.008855 13.118419 40 H 2.667201 13.146635 11.418665 10.271000 11.058523 41 H 4.585073 10.736514 8.980972 7.865108 8.942080 42 H 10.873265 4.576695 3.828176 4.524068 6.135251 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590577 2.205556 0.000000 39 H 8.304423 4.648919 2.447808 0.000000 40 H 6.525620 6.310323 4.944784 4.290253 0.000000 41 H 4.099293 4.782057 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459108 10.369267 8.874962 43 H 3.380085 6.114650 7.755311 9.875839 9.147313 41 42 43 41 H 0.000000 42 H 6.515689 0.000000 43 H 6.775987 1.779837 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): 0.3357449 0.0584791 0.0557241 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 2822.9051916050 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 = 2822.8699739321 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1691 219. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2225 2136. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000526 -0.000000153 -0.000000335 2 9 -0.000001624 0.000001471 0.000000667 3 9 0.000000215 -0.000000053 0.000000031 4 8 -0.000001102 -0.000000008 -0.000000379 5 1 -0.000001140 0.000000344 -0.000000137 6 7 -0.000002025 -0.000000263 -0.000000899 7 7 -0.000001053 -0.000000345 -0.000000681 8 7 -0.000001107 -0.000000439 -0.000000741 9 7 0.000000561 -0.000000157 0.000000094 10 7 0.000003097 -0.000000307 0.000000875 11 6 -0.000001532 -0.000000235 -0.000000773 12 6 -0.000001679 -0.000000363 -0.000000963 13 6 -0.000000608 -0.000000511 -0.000000687 14 6 -0.000000546 -0.000000117 -0.000000218 15 6 -0.000000651 0.000000475 0.000000062 16 6 -0.000001153 0.000000712 0.000000204 17 6 -0.000001184 0.000001004 0.000000480 18 6 -0.000000685 0.000001143 0.000000692 19 6 -0.000000143 0.000000687 0.000000622 20 6 -0.000000198 0.000000408 0.000000216 21 6 -0.000000049 -0.000000110 -0.000000088 22 6 0.000000060 -0.000000076 -0.000000100 23 6 0.000000015 -0.000000143 -0.000000105 24 6 0.000000540 -0.000000179 0.000000040 25 6 0.000001106 -0.000000217 0.000000231 26 6 0.000001115 -0.000000263 0.000000176 27 6 0.000001641 -0.000000293 0.000000335 28 6 0.000002136 -0.000000250 0.000000554 29 6 0.000002124 -0.000000214 0.000000590 30 6 0.000001607 -0.000000165 0.000000458 31 6 0.000002687 -0.000000307 0.000000688 32 1 -0.000001664 -0.000000162 -0.000000741 33 1 -0.000001857 -0.000000388 -0.000001007 34 1 -0.000001489 0.000000743 0.000000096 35 1 -0.000000735 0.000001429 0.000000936 36 1 0.000000364 -0.000000132 0.000000013 37 1 -0.000000113 -0.000000190 -0.000000197 38 1 0.000000731 -0.000000297 0.000000007 39 1 0.000001640 -0.000000343 0.000000298 40 1 0.000002527 -0.000000184 0.000000765 41 1 0.000001598 -0.000000131 0.000000470 42 1 -0.000000225 -0.000000639 -0.000000622 43 1 -0.000000675 -0.000000784 -0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003097 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000018 Search for a local minimum. Step number 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 42 DE= 4.55D-13 DEPred=-2.01D-12 R=-2.26D-01 Trust test=-2.26D-01 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00101 0.00507 0.00600 0.00836 0.01133 Eigenvalues --- 0.01208 0.01282 0.01535 0.01628 0.01841 Eigenvalues --- 0.01863 0.01893 0.01940 0.02081 0.02119 Eigenvalues --- 0.02122 0.02165 0.02182 0.02188 0.02223 Eigenvalues --- 0.02227 0.02236 0.02254 0.02259 0.02309 Eigenvalues --- 0.02314 0.02359 0.02452 0.02499 0.02521 Eigenvalues --- 0.02606 0.03414 0.03796 0.04739 0.05331 Eigenvalues --- 0.05567 0.06440 0.06869 0.07021 0.07673 Eigenvalues --- 0.07909 0.08209 0.09268 0.12260 0.12811 Eigenvalues --- 0.15404 0.15872 0.15934 0.15969 0.15998 Eigenvalues --- 0.16002 0.16007 0.16019 0.16103 0.16151 Eigenvalues --- 0.16318 0.17566 0.19891 0.21845 0.22057 Eigenvalues --- 0.22737 0.23004 0.23467 0.23594 0.23698 Eigenvalues --- 0.23971 0.24351 0.24710 0.24924 0.25023 Eigenvalues --- 0.25217 0.25432 0.25829 0.25985 0.26561 Eigenvalues --- 0.27949 0.29365 0.32938 0.33766 0.34823 Eigenvalues --- 0.34926 0.35441 0.35492 0.35802 0.35864 Eigenvalues --- 0.35878 0.35925 0.35954 0.36112 0.36195 Eigenvalues --- 0.36344 0.36457 0.36922 0.38706 0.40793 Eigenvalues --- 0.41014 0.41401 0.42176 0.42377 0.42977 Eigenvalues --- 0.43824 0.45205 0.45428 0.46210 0.46536 Eigenvalues --- 0.46763 0.47237 0.47349 0.47781 0.49587 Eigenvalues --- 0.50272 0.52048 0.52362 0.52648 0.53582 Eigenvalues --- 0.54081 0.54679 0.55601 0.56280 0.57044 Eigenvalues --- 0.60743 0.67049 1.28898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-5.88316997D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00994128D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 -0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 -0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 -0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 -0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 -0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00001 0.00001 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07508 0.00000 0.00000 0.00005 0.00005 -3.07503 D80 0.06706 0.00000 0.00000 0.00005 0.00005 0.06711 D81 0.07810 0.00000 0.00000 0.00005 0.00005 0.07815 D82 -3.06294 0.00000 0.00000 0.00005 0.00005 -3.06289 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00894 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00001 0.00001 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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=-5.776847D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233473 5.334818 7.763215 2 9 0 -0.209881 7.357461 1.458846 3 9 0 3.035394 10.100012 4.839443 4 8 0 2.786676 5.893093 5.091416 5 1 0 1.841216 5.708169 5.039599 6 7 0 4.846988 6.242488 1.499958 7 7 0 4.806164 8.242549 2.548196 8 7 0 4.711675 7.233159 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159767 9.190522 15.909507 11 6 0 4.889053 7.595865 1.403998 12 6 0 4.725129 6.052918 2.797279 13 6 0 4.466993 7.506988 4.832559 14 6 0 2.978496 7.285975 5.179772 15 6 0 2.077014 8.054427 4.163792 16 6 0 1.283489 7.344928 3.263291 17 6 0 0.549886 8.050023 2.326600 18 6 0 0.525047 9.443462 2.307308 19 6 0 1.348620 10.127438 3.174048 20 6 0 2.124192 9.440050 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252295 7.097362 7.625952 23 6 0 1.777280 5.495467 9.377437 24 6 0 1.657972 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068388 6.441364 12.147566 27 6 0 0.700304 6.918352 13.391492 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732257 9.179787 12.523070 30 6 0 1.099797 8.692672 11.283589 31 6 0 0.149370 8.788415 14.867563 32 1 0 4.989785 8.118157 0.467343 33 1 0 4.646972 5.111124 3.311737 34 1 0 1.269193 6.266404 3.229061 35 1 0 -0.182934 9.937134 1.649702 36 1 0 2.643804 8.886337 6.628801 37 1 0 1.608236 4.622607 9.985543 38 1 0 1.201743 5.377084 12.017790 39 1 0 0.545700 6.235932 14.214095 40 1 0 0.599899 10.240732 12.676271 41 1 0 1.258065 9.368507 10.456533 42 1 0 4.749550 8.536198 5.018570 43 1 0 5.061617 6.838370 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178491 5.414289 4.155181 4.674315 7 N 6.501543 5.208720 3.440293 4.008272 4.628292 8 N 5.331054 5.307459 3.603093 2.867535 3.621907 9 N 2.596334 7.620942 4.733369 4.191210 4.231712 10 N 9.325027 14.566545 11.557791 11.686986 11.588167 11 C 7.252866 5.104798 4.637789 4.573453 5.105908 12 C 5.602190 5.277079 4.837831 3.007692 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776588 2.478974 17 C 6.305837 1.345320 4.085901 4.159301 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964467 23 C 1.685121 8.373764 6.586203 4.421195 4.343520 24 C 2.555758 8.514424 6.054426 4.884879 4.846671 25 C 3.984066 9.734892 7.056298 6.340606 6.278205 26 C 4.669519 10.803793 8.406157 7.283019 7.187352 27 C 6.044476 11.975362 9.418766 8.619476 8.515887 28 C 6.747293 12.183397 9.274124 9.108668 9.022127 29 C 6.300291 11.252802 8.073994 8.381675 8.323717 30 C 4.995342 10.001181 6.874166 7.001872 6.960199 31 C 8.169614 13.489640 10.517253 10.531444 10.437391 32 H 8.280940 5.347734 5.182919 5.584501 6.052029 33 H 5.068597 5.662884 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642865 37 H 2.415970 9.137261 7.649909 5.191853 5.069032 38 H 4.378089 10.835399 8.786182 7.124109 7.015247 39 H 6.728628 12.826734 10.440967 9.400148 9.280531 40 H 7.132649 11.610324 8.207759 9.011880 8.966814 41 H 4.947326 9.335820 5.936808 6.572642 6.563635 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248752 3.177075 2.852587 4.620137 12.010650 16 C 4.125923 3.704905 3.434648 5.553263 12.861415 17 C 4.734512 4.266389 4.385356 6.594225 13.649165 18 C 5.438494 4.452885 4.868294 6.833473 13.621776 19 C 5.489444 3.987369 4.445072 6.121519 12.858654 20 C 4.917707 3.302699 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299952 10.457683 9.470560 3.707680 4.818551 27 C 12.611913 11.669990 10.732536 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127149 10.815418 10.104222 4.203852 3.501967 30 C 10.759381 9.499835 8.756146 2.822592 4.820111 31 C 14.395909 13.181446 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973787 4.108392 3.581974 5.760326 13.091451 35 H 6.242831 5.345092 5.871981 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686679 38 H 11.165192 10.529765 9.450550 4.062802 5.616180 39 H 13.422011 12.580591 11.592798 5.805941 3.478751 40 H 12.606890 11.147346 10.546486 4.840099 3.483368 41 H 10.142612 8.740629 8.105193 2.458458 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922920 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064484 3.705583 3.552965 2.559184 1.394264 17 C 4.459352 4.652163 4.681713 3.823938 2.389019 18 C 4.824327 5.420014 5.066139 4.350311 2.790081 19 C 4.698575 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596282 23 C 8.813088 7.231808 5.651255 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461003 10.047413 8.136055 7.274066 8.207310 27 C 12.716314 11.365982 9.369620 8.529810 9.398746 28 C 12.955046 11.788191 9.628092 8.811059 9.549139 29 C 11.975873 10.968653 8.711514 7.909245 8.541214 30 C 10.638034 9.598374 7.372899 6.539487 7.214833 31 C 14.323210 13.195161 10.999328 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075989 2.843494 3.317129 3.999214 34 H 4.266345 3.489342 3.786314 2.786846 2.173320 35 H 5.591687 6.363423 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656446 7.964418 6.560899 5.662737 6.774210 38 H 11.453026 9.893878 8.174711 7.318416 8.343832 39 H 13.594583 12.159145 10.247211 9.414886 10.327653 40 H 12.347319 11.495642 9.162510 8.401537 8.912020 41 H 9.913360 9.037579 6.737325 5.927987 6.480437 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406803 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817183 8.813712 9.057129 8.390308 7.384472 26 C 8.932695 9.965339 10.302353 9.705138 8.691421 27 C 10.153942 11.123629 11.369522 10.729153 9.772015 28 C 10.391220 11.259810 11.335119 10.601964 9.725826 29 C 9.455902 10.260488 10.221265 9.417121 8.582260 30 C 8.134823 8.996836 9.025943 8.239243 7.335581 31 C 11.748575 12.569064 12.582934 11.830870 11.007347 32 H 4.706574 4.813957 5.007573 4.962010 4.780690 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857247 4.845082 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761681 7.655359 38 H 8.973313 10.074159 10.549256 10.039881 8.983867 39 H 11.031514 12.025118 12.331271 11.733335 10.765470 40 H 9.872040 10.579102 10.399839 9.532348 8.788150 41 H 7.472499 8.266542 8.182469 7.322484 6.456848 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395573 5.620641 6.103747 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500890 1.397179 27 C 7.205672 5.973455 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153502 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319029 6.721278 7.304543 8.753983 34 H 3.869496 4.581444 6.217316 6.556874 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192238 4.832313 2.704944 2.735571 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933628 6.173889 5.897972 4.612335 3.394989 41 H 4.460967 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709090 32 H 12.434492 13.670143 13.854999 12.829426 11.508834 33 H 9.625367 10.974686 11.514451 10.804059 9.431881 34 H 8.922481 10.199199 10.576860 9.754727 8.413732 35 H 11.135141 12.155772 12.068023 10.938066 9.798259 36 H 6.238317 7.306446 7.293368 6.203430 4.908006 37 H 2.876397 4.206575 5.251150 5.289071 4.302193 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292277 9.440320 9.551289 8.536415 7.252286 43 H 7.806075 9.058909 9.422072 8.615473 7.289891 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961157 4.989877 3.570840 0.000000 35 H 13.271843 5.609249 7.027142 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821172 37 H 6.581517 10.688774 7.349304 6.961830 10.046827 38 H 4.567918 12.460961 9.366734 8.833866 11.410900 39 H 2.664446 14.569346 11.702437 11.008875 13.118452 40 H 2.667201 13.146648 11.418677 10.270979 11.058491 41 H 4.585073 10.736527 8.980986 7.865082 8.942040 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432927 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590570 2.205561 0.000000 39 H 8.304419 4.648919 2.447809 0.000000 40 H 6.525629 6.310317 4.944784 4.290253 0.000000 41 H 4.099304 4.782052 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459079 10.369245 8.874989 43 H 3.380085 6.114650 7.755274 9.875812 9.147341 41 42 43 41 H 0.000000 42 H 6.515723 0.000000 43 H 6.776023 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051536545 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 = 2822.8699359823 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3199 1105. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2279 1825. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000488 -0.000000125 -0.000000276 2 9 -0.000001645 0.000001444 0.000000648 3 9 0.000000279 -0.000000024 0.000000086 4 8 -0.000001081 0.000000060 -0.000000393 5 1 -0.000001182 0.000000319 -0.000000129 6 7 -0.000002000 -0.000000237 -0.000000929 7 7 -0.000001015 -0.000000343 -0.000000662 8 7 -0.000001102 -0.000000398 -0.000000779 9 7 0.000000566 -0.000000143 0.000000115 10 7 0.000003101 -0.000000322 0.000000842 11 6 -0.000001581 -0.000000276 -0.000000761 12 6 -0.000001678 -0.000000368 -0.000000936 13 6 -0.000000616 -0.000000505 -0.000000691 14 6 -0.000000618 -0.000000074 -0.000000313 15 6 -0.000000635 0.000000319 0.000000070 16 6 -0.000001086 0.000000732 0.000000262 17 6 -0.000001131 0.000001155 0.000000534 18 6 -0.000000714 0.000001077 0.000000691 19 6 -0.000000272 0.000000774 0.000000474 20 6 -0.000000204 0.000000282 0.000000252 21 6 -0.000000044 -0.000000072 -0.000000076 22 6 0.000000012 -0.000000148 -0.000000086 23 6 -0.000000008 -0.000000182 -0.000000146 24 6 0.000000606 -0.000000167 0.000000022 25 6 0.000001086 -0.000000217 0.000000213 26 6 0.000001113 -0.000000270 0.000000182 27 6 0.000001613 -0.000000330 0.000000319 28 6 0.000002130 -0.000000257 0.000000567 29 6 0.000002154 -0.000000194 0.000000590 30 6 0.000001617 -0.000000167 0.000000428 31 6 0.000002682 -0.000000274 0.000000752 32 1 -0.000001665 -0.000000163 -0.000000738 33 1 -0.000001846 -0.000000395 -0.000001019 34 1 -0.000001488 0.000000744 0.000000091 35 1 -0.000000695 0.000001415 0.000000967 36 1 0.000000347 -0.000000131 0.000000017 37 1 -0.000000112 -0.000000174 -0.000000212 38 1 0.000000708 -0.000000290 0.000000010 39 1 0.000001628 -0.000000345 0.000000299 40 1 0.000002537 -0.000000167 0.000000772 41 1 0.000001620 -0.000000128 0.000000480 42 1 -0.000000228 -0.000000637 -0.000000625 43 1 -0.000000665 -0.000000798 -0.000000913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003101 RMS 0.000000888 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 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 43 DE= 4.09D-12 DEPred=-5.78D-12 R=-7.08D-01 Trust test=-7.08D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00100 0.00510 0.00605 0.00821 0.01136 Eigenvalues --- 0.01210 0.01286 0.01533 0.01628 0.01841 Eigenvalues --- 0.01860 0.01889 0.01944 0.02080 0.02119 Eigenvalues --- 0.02122 0.02162 0.02182 0.02188 0.02223 Eigenvalues --- 0.02227 0.02236 0.02254 0.02259 0.02302 Eigenvalues --- 0.02314 0.02359 0.02453 0.02499 0.02521 Eigenvalues --- 0.02605 0.03416 0.03797 0.04720 0.05330 Eigenvalues --- 0.05567 0.06439 0.06865 0.07015 0.07671 Eigenvalues --- 0.07904 0.08204 0.09267 0.12256 0.12812 Eigenvalues --- 0.15403 0.15865 0.15933 0.15970 0.15998 Eigenvalues --- 0.16002 0.16007 0.16019 0.16105 0.16150 Eigenvalues --- 0.16318 0.17572 0.19885 0.21842 0.22057 Eigenvalues --- 0.22720 0.23003 0.23474 0.23588 0.23693 Eigenvalues --- 0.23972 0.24353 0.24704 0.24921 0.25020 Eigenvalues --- 0.25229 0.25429 0.25831 0.26003 0.26567 Eigenvalues --- 0.27951 0.29385 0.32924 0.33741 0.34816 Eigenvalues --- 0.34925 0.35442 0.35489 0.35802 0.35865 Eigenvalues --- 0.35878 0.35925 0.35954 0.36113 0.36196 Eigenvalues --- 0.36345 0.36455 0.36925 0.38677 0.40787 Eigenvalues --- 0.41048 0.41408 0.42175 0.42382 0.42978 Eigenvalues --- 0.43820 0.45210 0.45419 0.46211 0.46551 Eigenvalues --- 0.46756 0.47238 0.47346 0.47782 0.49595 Eigenvalues --- 0.50274 0.52062 0.52356 0.52652 0.53589 Eigenvalues --- 0.54040 0.54683 0.55622 0.56293 0.57044 Eigenvalues --- 0.60747 0.67030 1.28901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-5.61426663D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00012136D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 -0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 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0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 0.00000 0.00000 -2.93627 D33 -2.99295 -0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 -0.00000 0.00000 0.00000 0.00000 -0.89022 D37 -2.98596 0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 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-0.00000 -0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00001 -0.00001 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07503 -0.00000 0.00000 -0.00005 -0.00005 -3.07508 D80 0.06711 -0.00000 0.00000 -0.00005 -0.00005 0.06706 D81 0.07815 -0.00000 0.00000 -0.00005 -0.00005 0.07810 D82 -3.06289 -0.00000 0.00000 -0.00005 -0.00005 -3.06294 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00894 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00001 -0.00001 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14052 D91 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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=-5.604021D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233489 5.334818 7.763218 2 9 0 -0.209882 7.357437 1.458849 3 9 0 3.035376 10.100014 4.839440 4 8 0 2.786688 5.893094 5.091418 5 1 0 1.841228 5.708163 5.039603 6 7 0 4.846993 6.242499 1.499958 7 7 0 4.806156 8.242561 2.548193 8 7 0 4.711676 7.233171 3.441761 9 7 0 1.918375 7.707936 8.768187 10 7 0 -0.159770 9.190525 15.909505 11 6 0 4.889048 7.595876 1.403996 12 6 0 4.725138 6.052930 2.797279 13 6 0 4.466993 7.507000 4.832557 14 6 0 2.978498 7.285977 5.179772 15 6 0 2.077010 8.054421 4.163792 16 6 0 1.283489 7.344916 3.263292 17 6 0 0.549880 8.050005 2.326602 18 6 0 0.525032 9.443443 2.307308 19 6 0 1.348601 10.127427 3.174046 20 6 0 2.124179 9.440044 4.058438 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252300 7.097362 7.625953 23 6 0 1.777293 5.495467 9.377440 24 6 0 1.657978 6.836583 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068336 6.441360 12.147553 27 6 0 0.700250 6.918349 13.391478 28 6 0 0.530013 8.292026 13.583791 29 6 0 0.732310 9.179792 12.523082 30 6 0 1.099851 8.692676 11.283602 31 6 0 0.149368 8.788418 14.867561 32 1 0 4.989775 8.118168 0.467341 33 1 0 4.646989 5.111136 3.311737 34 1 0 1.269201 6.266392 3.229064 35 1 0 -0.182953 9.937110 1.649702 36 1 0 2.643797 8.886339 6.628800 37 1 0 1.608257 4.622605 9.985547 38 1 0 1.201646 5.377075 12.017767 39 1 0 0.545604 6.235926 14.214070 40 1 0 0.599993 10.240741 12.676293 41 1 0 1.258159 9.368514 10.456556 42 1 0 4.749544 8.536212 5.018568 43 1 0 5.061622 6.838386 5.451945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776928 4.443980 4.555700 0.964768 0.000000 6 N 6.847096 5.178491 5.414288 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008272 4.628292 8 N 5.331055 5.307459 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325028 14.566543 11.557788 11.686987 11.588166 11 C 7.252867 5.104797 4.637788 4.573452 5.105908 12 C 5.602192 5.277079 4.837831 3.007692 3.669308 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305836 1.345320 4.085900 4.159300 3.809485 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170585 2.856519 2.964466 23 C 1.685121 8.373761 6.586203 4.421195 4.343518 24 C 2.555758 8.514422 6.054425 4.884880 4.846670 25 C 3.984066 9.734890 7.056297 6.340606 6.278204 26 C 4.669519 10.803770 8.406159 7.283019 7.187342 27 C 6.044477 11.975341 9.418766 8.619476 8.515879 28 C 6.747294 12.183395 9.274122 9.108669 9.022126 29 C 6.300292 11.252821 8.073988 8.381676 8.323723 30 C 4.995343 10.001202 6.874160 7.001873 6.960207 31 C 8.169615 13.489638 10.517249 10.531445 10.437390 32 H 8.280940 5.347731 5.182918 5.584500 6.052029 33 H 5.068599 5.662885 5.460776 2.690621 3.348769 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024672 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368008 3.642864 37 H 2.415969 9.137260 7.649908 5.191853 5.069030 38 H 4.378090 10.835359 8.786188 7.124110 7.015230 39 H 6.728629 12.826700 10.440969 9.400147 9.280518 40 H 7.132650 11.610357 8.207750 9.011881 8.966825 41 H 4.947327 9.335861 5.936799 6.572644 6.563651 42 H 4.910454 6.217477 2.327216 3.293051 4.056673 43 H 3.949814 6.633475 3.888323 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033138 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441607 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010648 16 C 4.125922 3.704904 3.434648 5.553263 12.861413 17 C 4.734511 4.266388 4.385355 6.594225 13.649162 18 C 5.438493 4.452884 4.868294 6.833472 13.621772 19 C 5.489443 3.987368 4.445072 6.121518 12.858649 20 C 4.917707 3.302698 3.456259 5.022378 12.071721 21 C 5.696988 4.538539 3.751297 2.372850 9.903988 22 C 6.707536 5.798044 4.855352 1.337537 8.877873 23 C 8.487393 7.959846 6.845619 2.299155 7.750713 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299959 10.457692 9.470571 3.707681 4.818551 27 C 12.611919 11.669997 10.732545 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127143 10.815408 10.104212 4.203850 3.501968 30 C 10.759375 9.499825 8.756136 2.822589 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087232 34 H 3.973786 4.108391 3.581974 5.760326 13.091451 35 H 6.242830 5.345091 5.871981 7.749685 14.279352 36 H 6.176486 4.662788 4.143224 2.547910 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686683 38 H 11.165206 10.529783 9.450571 4.062805 5.616180 39 H 13.422021 12.580603 11.592813 5.805942 3.478751 40 H 12.606880 11.147329 10.546469 4.840096 3.483368 41 H 10.142601 8.740609 8.105172 2.458453 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964196 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652163 4.681713 3.823938 2.389019 18 C 4.824325 5.420014 5.066139 4.350311 2.790081 19 C 4.698573 5.305138 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596282 23 C 8.813089 7.231810 5.651257 4.719029 5.815513 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063666 7.020493 6.142932 7.002074 26 C 11.461010 10.047423 8.136069 7.274068 8.207303 27 C 12.716320 11.365990 9.369631 8.529812 9.398740 28 C 12.955045 11.788192 9.628092 8.811058 9.549137 29 C 11.975865 10.968646 8.711502 7.909242 8.541218 30 C 10.638026 9.598367 7.372886 6.539485 7.214839 31 C 14.323208 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075989 2.843494 3.317130 3.999215 34 H 4.266344 3.489342 3.786314 2.786846 2.173320 35 H 5.591685 6.363423 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184689 2.662629 37 H 9.656445 7.964419 6.560900 5.662736 6.774209 38 H 11.453041 9.893896 8.174736 7.318421 8.343822 39 H 13.594593 12.159158 10.247229 9.414889 10.327643 40 H 12.347306 11.495630 9.162490 8.401532 8.912028 41 H 9.913346 9.037564 6.737300 5.927982 6.480449 42 H 3.737488 3.331877 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406801 7.599113 8.193988 7.753768 6.631123 24 C 6.516883 7.602628 7.966541 7.359497 6.275646 25 C 7.817181 8.813710 9.057127 8.390306 7.384470 26 C 8.932681 9.965321 10.302335 9.705125 8.691414 27 C 10.153929 11.123612 11.369505 10.729141 9.772009 28 C 10.391219 11.259807 11.335116 10.601960 9.725824 29 C 9.455912 10.260503 10.221278 9.417128 8.582262 30 C 8.134835 8.996852 9.025958 8.239252 7.335584 31 C 11.748573 12.569062 12.582931 11.830866 11.007344 32 H 4.706572 4.813955 5.007571 4.962008 4.780688 33 H 4.037976 5.137484 6.063687 6.005123 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259832 8.457344 9.130674 8.761679 7.655358 38 H 8.973290 10.074127 10.549226 10.039862 8.983858 39 H 11.031495 12.025091 12.331244 11.733317 10.765460 40 H 9.872059 10.579128 10.399863 9.532363 8.788155 41 H 7.472525 8.266576 8.182502 7.322504 6.456858 42 H 4.063707 5.012011 5.101030 4.183377 2.937909 43 H 4.395573 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011415 4.719849 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202869 4.253500 2.785637 29 C 6.454685 5.534326 4.955937 3.747019 2.414340 30 C 5.092269 4.153500 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319031 6.721280 7.304545 8.753985 34 H 3.869497 4.581444 6.217315 6.556873 7.921770 35 H 5.999228 7.050547 9.126264 8.866189 9.894420 36 H 1.080597 2.085192 4.450154 3.861634 4.914792 37 H 4.829346 3.479496 1.077151 2.227080 2.930858 38 H 6.192244 4.832317 2.704943 2.735573 2.158525 39 H 8.138345 6.859896 5.045625 4.640086 3.394282 40 H 6.933622 6.173887 5.897974 4.612335 3.394990 41 H 4.460960 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089349 5.901560 7.094181 43 H 2.826470 3.561694 5.291479 5.482146 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434497 13.670147 13.854998 12.829418 11.508826 33 H 9.625378 10.974695 11.514453 10.804053 9.431874 34 H 8.922467 10.199187 10.576859 9.754739 8.413746 35 H 11.135119 12.155751 12.068019 10.938082 9.798277 36 H 6.238320 7.306448 7.293366 6.203424 4.908000 37 H 2.876397 4.206577 5.251154 5.289077 4.302198 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292293 9.440333 9.551288 8.536399 7.252268 43 H 7.806095 9.058926 9.422073 8.615457 7.289873 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933989 4.153353 0.000000 34 H 11.961156 4.989875 3.570841 0.000000 35 H 13.271840 5.609246 7.027142 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506866 5.821172 37 H 6.581521 10.688773 7.349305 6.961828 10.046826 38 H 4.567918 12.460973 9.366753 8.833841 11.410864 39 H 2.664446 14.569354 11.702452 11.008855 13.118419 40 H 2.667201 13.146635 11.418666 10.270999 11.058522 41 H 4.585073 10.736514 8.980972 7.865108 8.942079 42 H 10.873265 4.576695 3.828176 4.524068 6.135251 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590577 2.205556 0.000000 39 H 8.304423 4.648919 2.447808 0.000000 40 H 6.525620 6.310323 4.944784 4.290253 0.000000 41 H 4.099293 4.782057 4.286275 4.943659 2.474105 42 H 2.673874 7.060799 8.459108 10.369267 8.874962 43 H 3.380085 6.114651 7.755311 9.875840 9.147314 41 42 43 41 H 0.000000 42 H 6.515689 0.000000 43 H 6.775987 1.779838 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): 0.3357449 0.0584791 0.0557241 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 2822.9052107362 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 = 2822.8699930629 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2576 1357. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3169 985. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000538 -0.000000158 -0.000000339 2 9 -0.000001620 0.000001478 0.000000674 3 9 0.000000224 -0.000000035 0.000000043 4 8 -0.000001101 -0.000000013 -0.000000377 5 1 -0.000001136 0.000000344 -0.000000137 6 7 -0.000002024 -0.000000266 -0.000000895 7 7 -0.000001080 -0.000000345 -0.000000684 8 7 -0.000001091 -0.000000442 -0.000000724 9 7 0.000000560 -0.000000157 0.000000073 10 7 0.000003096 -0.000000308 0.000000875 11 6 -0.000001514 -0.000000237 -0.000000769 12 6 -0.000001696 -0.000000358 -0.000000978 13 6 -0.000000603 -0.000000517 -0.000000685 14 6 -0.000000534 -0.000000104 -0.000000227 15 6 -0.000000659 0.000000458 0.000000059 16 6 -0.000001164 0.000000715 0.000000202 17 6 -0.000001181 0.000001008 0.000000472 18 6 -0.000000680 0.000001141 0.000000694 19 6 -0.000000153 0.000000679 0.000000614 20 6 -0.000000210 0.000000409 0.000000200 21 6 -0.000000049 -0.000000120 -0.000000081 22 6 0.000000079 -0.000000057 -0.000000101 23 6 0.000000019 -0.000000143 -0.000000094 24 6 0.000000521 -0.000000188 0.000000030 25 6 0.000001115 -0.000000219 0.000000243 26 6 0.000001113 -0.000000259 0.000000177 27 6 0.000001647 -0.000000286 0.000000340 28 6 0.000002133 -0.000000250 0.000000558 29 6 0.000002117 -0.000000218 0.000000592 30 6 0.000001609 -0.000000160 0.000000462 31 6 0.000002692 -0.000000311 0.000000678 32 1 -0.000001664 -0.000000162 -0.000000739 33 1 -0.000001859 -0.000000389 -0.000001005 34 1 -0.000001487 0.000000750 0.000000098 35 1 -0.000000733 0.000001425 0.000000940 36 1 0.000000363 -0.000000132 0.000000012 37 1 -0.000000111 -0.000000193 -0.000000191 38 1 0.000000734 -0.000000301 0.000000005 39 1 0.000001641 -0.000000340 0.000000297 40 1 0.000002526 -0.000000186 0.000000765 41 1 0.000001594 -0.000000132 0.000000468 42 1 -0.000000223 -0.000000640 -0.000000620 43 1 -0.000000675 -0.000000782 -0.000000925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003096 RMS 0.000000888 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 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 44 DE= 2.59D-11 DEPred=-5.60D-12 R=-4.63D+00 Trust test=-4.63D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00101 0.00507 0.00601 0.00828 0.01133 Eigenvalues --- 0.01207 0.01281 0.01534 0.01627 0.01841 Eigenvalues --- 0.01864 0.01894 0.01937 0.02081 0.02119 Eigenvalues --- 0.02122 0.02163 0.02182 0.02188 0.02223 Eigenvalues --- 0.02227 0.02236 0.02254 0.02259 0.02309 Eigenvalues --- 0.02312 0.02359 0.02453 0.02498 0.02521 Eigenvalues --- 0.02606 0.03418 0.03793 0.04741 0.05332 Eigenvalues --- 0.05567 0.06440 0.06870 0.07021 0.07666 Eigenvalues --- 0.07907 0.08208 0.09269 0.12260 0.12813 Eigenvalues --- 0.15411 0.15867 0.15932 0.15970 0.15998 Eigenvalues --- 0.16002 0.16007 0.16019 0.16107 0.16151 Eigenvalues --- 0.16318 0.17592 0.19869 0.21827 0.22057 Eigenvalues --- 0.22725 0.23002 0.23468 0.23600 0.23705 Eigenvalues --- 0.23970 0.24356 0.24717 0.24922 0.25017 Eigenvalues --- 0.25230 0.25441 0.25835 0.26007 0.26585 Eigenvalues --- 0.27962 0.29385 0.32933 0.33753 0.34822 Eigenvalues --- 0.34923 0.35439 0.35493 0.35802 0.35865 Eigenvalues --- 0.35878 0.35925 0.35954 0.36114 0.36197 Eigenvalues --- 0.36343 0.36456 0.36914 0.38686 0.40797 Eigenvalues --- 0.41038 0.41403 0.42178 0.42388 0.42978 Eigenvalues --- 0.43817 0.45203 0.45403 0.46212 0.46538 Eigenvalues --- 0.46751 0.47238 0.47347 0.47795 0.49602 Eigenvalues --- 0.50277 0.52073 0.52366 0.52655 0.53599 Eigenvalues --- 0.54025 0.54673 0.55609 0.56305 0.57044 Eigenvalues --- 0.60749 0.67035 1.28900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-8.65471759D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00923000D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 -0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 -0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 0.00000 0.00000 -0.77749 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 -0.00000 0.00000 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0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00001 0.00001 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07508 0.00000 0.00000 0.00006 0.00006 -3.07502 D80 0.06706 0.00000 0.00000 0.00006 0.00006 0.06712 D81 0.07810 0.00000 0.00000 0.00006 0.00006 0.07816 D82 -3.06294 0.00000 0.00000 0.00006 0.00006 -3.06288 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00894 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00001 0.00001 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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 0.000037 0.000004 NO Predicted change in Energy=-8.366660D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233470 5.334818 7.763214 2 9 0 -0.209881 7.357466 1.458846 3 9 0 3.035398 10.100011 4.839443 4 8 0 2.786674 5.893093 5.091416 5 1 0 1.841214 5.708170 5.039598 6 7 0 4.846987 6.242486 1.499958 7 7 0 4.806166 8.242546 2.548196 8 7 0 4.711675 7.233156 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159766 9.190521 15.909507 11 6 0 4.889054 7.595863 1.403999 12 6 0 4.725128 6.052916 2.797279 13 6 0 4.466993 7.506986 4.832559 14 6 0 2.978496 7.285975 5.179771 15 6 0 2.077014 8.054428 4.163792 16 6 0 1.283489 7.344931 3.263291 17 6 0 0.549887 8.050026 2.326600 18 6 0 0.525050 9.443465 2.307308 19 6 0 1.348623 10.127441 3.174048 20 6 0 2.124195 9.440051 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252294 7.097362 7.625952 23 6 0 1.777277 5.495467 9.377436 24 6 0 1.657971 6.836585 9.749516 25 6 0 1.270648 7.320233 11.080424 26 6 0 1.068399 6.441365 12.147568 27 6 0 0.700315 6.918352 13.391495 28 6 0 0.530013 8.292024 13.583792 29 6 0 0.732246 9.179786 12.523067 30 6 0 1.099786 8.692671 11.283586 31 6 0 0.149371 8.788415 14.867563 32 1 0 4.989787 8.118155 0.467344 33 1 0 4.646969 5.111122 3.311736 34 1 0 1.269192 6.266407 3.229061 35 1 0 -0.182931 9.937139 1.649703 36 1 0 2.643806 8.886337 6.628801 37 1 0 1.608231 4.622607 9.985542 38 1 0 1.201763 5.377086 12.017795 39 1 0 0.545720 6.235933 14.214100 40 1 0 0.599880 10.240731 12.676266 41 1 0 1.258045 9.368506 10.456528 42 1 0 4.749552 8.536195 5.018571 43 1 0 5.061616 6.838366 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221791 0.000000 5 H 2.776930 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178492 5.414289 4.155181 4.674315 7 N 6.501543 5.208721 3.440292 4.008272 4.628292 8 N 5.331054 5.307459 3.603093 2.867535 3.621907 9 N 2.596334 7.620942 4.733369 4.191211 4.231712 10 N 9.325027 14.566545 11.557792 11.686986 11.588167 11 C 7.252866 5.104799 4.637789 4.573453 5.105908 12 C 5.602190 5.277079 4.837830 3.007692 3.669306 13 C 4.277345 5.768661 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515464 16 C 5.019196 2.342292 3.625453 2.776588 2.478974 17 C 6.305837 1.345320 4.085901 4.159301 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807577 2.859252 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964467 23 C 1.685121 8.373764 6.586203 4.421195 4.343520 24 C 2.555758 8.514424 6.054426 4.884879 4.846671 25 C 3.984066 9.734892 7.056298 6.340606 6.278205 26 C 4.669518 10.803797 8.406156 7.283019 7.187354 27 C 6.044476 11.975366 9.418766 8.619476 8.515889 28 C 6.747292 12.183397 9.274125 9.108668 9.022127 29 C 6.300291 11.252798 8.073995 8.381675 8.323715 30 C 4.995342 10.001177 6.874167 7.001872 6.960198 31 C 8.169613 13.489640 10.517253 10.531444 10.437391 32 H 8.280940 5.347735 5.182919 5.584501 6.052029 33 H 5.068597 5.662884 5.460776 2.690620 3.348766 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642865 37 H 2.415970 9.137261 7.649909 5.191853 5.069033 38 H 4.378089 10.835407 8.786181 7.124109 7.015250 39 H 6.728628 12.826741 10.440966 9.400148 9.280534 40 H 7.132649 11.610317 8.207761 9.011880 8.966812 41 H 4.947326 9.335811 5.936810 6.572642 6.563632 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633476 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441610 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584632 2.423717 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248752 3.177075 2.852587 4.620137 12.010650 16 C 4.125924 3.704906 3.434648 5.553262 12.861415 17 C 4.734513 4.266390 4.385356 6.594225 13.649165 18 C 5.438495 4.452886 4.868294 6.833473 13.621776 19 C 5.489444 3.987370 4.445073 6.121518 12.858654 20 C 4.917707 3.302699 3.456259 5.022378 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299156 7.750710 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299951 10.457682 9.470557 3.707679 4.818551 27 C 12.611912 11.669988 10.732534 4.845832 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127150 10.815420 10.104224 4.203852 3.501967 30 C 10.759382 9.499837 8.756149 2.822592 4.820111 31 C 14.395910 13.181446 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860353 16.313439 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973788 4.108393 3.581974 5.760326 13.091451 35 H 6.242832 5.345093 5.871981 7.749685 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699694 37 H 9.225979 8.868194 7.698532 3.331277 7.686678 38 H 11.165189 10.529762 9.450546 4.062801 5.616180 39 H 13.422009 12.580588 11.592795 5.805941 3.478751 40 H 12.606893 11.147349 10.546489 4.840099 3.483368 41 H 10.142615 8.740632 8.105197 2.458459 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242962 3.201160 1.544353 0.000000 15 C 3.966650 3.589695 2.541444 1.560577 0.000000 16 C 4.064485 3.705583 3.552966 2.559184 1.394264 17 C 4.459353 4.652163 4.681714 3.823938 2.389019 18 C 4.824328 5.420014 5.066139 4.350311 2.790081 19 C 4.698575 5.305138 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506033 1.469752 2.417961 22 C 6.775966 5.524659 3.588276 2.558660 3.596282 23 C 8.813088 7.231808 5.651255 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461002 10.047411 8.136053 7.274066 8.207311 27 C 12.716313 11.365980 9.369618 8.529810 9.398748 28 C 12.955047 11.788191 9.628093 8.811059 9.549139 29 C 11.975874 10.968655 8.711516 7.909245 8.541213 30 C 10.638035 9.598376 7.372902 6.539488 7.214832 31 C 14.323210 13.195161 10.999329 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141975 1.075989 2.843494 3.317129 3.999214 34 H 4.266346 3.489342 3.786314 2.786846 2.173320 35 H 5.591688 6.363423 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656446 7.964419 6.560899 5.662737 6.774210 38 H 11.453024 9.893874 8.174705 7.318415 8.343835 39 H 13.594581 12.159142 10.247207 9.414885 10.327655 40 H 12.347322 11.495645 9.162514 8.401537 8.912018 41 H 9.913363 9.037582 6.737331 5.927988 6.480434 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647024 6.064284 5.460535 4.269864 23 C 6.406803 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966542 7.359498 6.275647 25 C 7.817183 8.813712 9.057129 8.390308 7.384472 26 C 8.932697 9.965343 10.302357 9.705140 8.691422 27 C 10.153944 11.123632 11.369525 10.729155 9.772016 28 C 10.391220 11.259809 11.335119 10.601963 9.725826 29 C 9.455899 10.260485 10.221262 9.417119 8.582259 30 C 8.134820 8.996832 9.025939 8.239241 7.335580 31 C 11.748575 12.569064 12.582934 11.830870 11.007347 32 H 4.706575 4.813959 5.007575 4.962011 4.780691 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857246 4.845082 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973318 10.074165 10.549262 10.039885 8.983868 39 H 11.031518 12.025123 12.331276 11.733338 10.765471 40 H 9.872036 10.579096 10.399833 9.532345 8.788148 41 H 7.472494 8.266535 8.182462 7.322478 6.456846 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395574 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011411 4.719847 3.011787 2.500889 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397390 6.315799 5.202866 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092274 4.153502 3.783453 2.471842 1.397876 31 C 8.775264 7.728058 6.605685 5.681542 4.213698 32 H 6.491697 7.731854 9.827943 9.944956 11.274136 33 H 4.645834 5.319029 6.721278 7.304542 8.753983 34 H 3.869496 4.581444 6.217316 6.556874 7.921771 35 H 5.999228 7.050546 9.126266 8.866190 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192237 4.832313 2.704944 2.735571 2.158525 39 H 8.138341 6.859894 5.045625 4.640085 3.394282 40 H 6.933629 6.173890 5.897971 4.612335 3.394989 41 H 4.460968 3.762816 4.053944 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901558 7.094180 43 H 2.826470 3.561694 5.291477 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709090 32 H 12.434491 13.670142 13.855000 12.829427 11.508835 33 H 9.625365 10.974684 11.514451 10.804060 9.431882 34 H 8.922483 10.199202 10.576860 9.754725 8.413729 35 H 11.135144 12.155775 12.068022 10.938061 9.798254 36 H 6.238316 7.306446 7.293368 6.203431 4.908007 37 H 2.876397 4.206575 5.251149 5.289070 4.302192 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292274 9.440317 9.551290 8.536418 7.252289 43 H 7.806071 9.058905 9.422072 8.615477 7.289895 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989878 3.570840 0.000000 35 H 13.271843 5.609250 7.027142 4.251741 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821172 37 H 6.581516 10.688774 7.349304 6.961830 10.046827 38 H 4.567918 12.460959 9.366730 8.833871 11.410907 39 H 2.664446 14.569344 11.702434 11.008879 13.118457 40 H 2.667201 13.146650 11.418679 10.270975 11.058484 41 H 4.585073 10.736530 8.980989 7.865076 8.942031 42 H 10.873267 4.576695 3.828176 4.524068 6.135251 43 H 10.797531 5.146774 2.781332 4.432927 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590568 2.205562 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525631 6.310316 4.944784 4.290253 0.000000 41 H 4.099306 4.782051 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459073 10.369241 8.874994 43 H 3.380085 6.114650 7.755267 9.875807 9.147347 41 42 43 41 H 0.000000 42 H 6.515730 0.000000 43 H 6.776030 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051402900 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 = 2822.8699226185 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000054 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2466. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2856 2711. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2466. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2716 1645. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000486 -0.000000128 -0.000000287 2 9 -0.000001649 0.000001443 0.000000649 3 9 0.000000287 -0.000000017 0.000000095 4 8 -0.000001078 0.000000071 -0.000000397 5 1 -0.000001188 0.000000318 -0.000000124 6 7 -0.000002021 -0.000000239 -0.000000920 7 7 -0.000001015 -0.000000331 -0.000000656 8 7 -0.000001105 -0.000000385 -0.000000782 9 7 0.000000559 -0.000000144 0.000000134 10 7 0.000003098 -0.000000323 0.000000839 11 6 -0.000001570 -0.000000291 -0.000000749 12 6 -0.000001660 -0.000000377 -0.000000953 13 6 -0.000000608 -0.000000498 -0.000000705 14 6 -0.000000628 -0.000000084 -0.000000325 15 6 -0.000000637 0.000000323 0.000000062 16 6 -0.000001079 0.000000725 0.000000272 17 6 -0.000001127 0.000001163 0.000000538 18 6 -0.000000719 0.000001077 0.000000688 19 6 -0.000000276 0.000000776 0.000000467 20 6 -0.000000213 0.000000264 0.000000252 21 6 -0.000000046 -0.000000059 -0.000000058 22 6 0.000000010 -0.000000156 -0.000000092 23 6 -0.000000005 -0.000000182 -0.000000133 24 6 0.000000621 -0.000000164 0.000000004 25 6 0.000001078 -0.000000223 0.000000211 26 6 0.000001111 -0.000000269 0.000000188 27 6 0.000001610 -0.000000345 0.000000309 28 6 0.000002125 -0.000000252 0.000000574 29 6 0.000002162 -0.000000193 0.000000582 30 6 0.000001617 -0.000000160 0.000000429 31 6 0.000002688 -0.000000270 0.000000760 32 1 -0.000001667 -0.000000162 -0.000000735 33 1 -0.000001842 -0.000000395 -0.000001023 34 1 -0.000001484 0.000000742 0.000000090 35 1 -0.000000689 0.000001415 0.000000968 36 1 0.000000345 -0.000000134 0.000000015 37 1 -0.000000113 -0.000000168 -0.000000216 38 1 0.000000705 -0.000000287 0.000000012 39 1 0.000001626 -0.000000346 0.000000301 40 1 0.000002538 -0.000000164 0.000000773 41 1 0.000001623 -0.000000129 0.000000482 42 1 -0.000000232 -0.000000639 -0.000000625 43 1 -0.000000666 -0.000000801 -0.000000911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003098 RMS 0.000000888 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 0.000000022 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 45 DE= -1.00D-11 DEPred=-8.37D-12 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00510 0.00605 0.00812 0.01137 Eigenvalues --- 0.01210 0.01286 0.01532 0.01628 0.01841 Eigenvalues --- 0.01859 0.01889 0.01944 0.02080 0.02119 Eigenvalues --- 0.02121 0.02158 0.02182 0.02188 0.02223 Eigenvalues --- 0.02227 0.02236 0.02254 0.02259 0.02300 Eigenvalues --- 0.02313 0.02359 0.02453 0.02499 0.02521 Eigenvalues --- 0.02606 0.03420 0.03795 0.04717 0.05331 Eigenvalues --- 0.05568 0.06438 0.06866 0.07015 0.07663 Eigenvalues --- 0.07901 0.08204 0.09268 0.12255 0.12813 Eigenvalues --- 0.15408 0.15859 0.15931 0.15971 0.15999 Eigenvalues --- 0.16002 0.16007 0.16019 0.16109 0.16150 Eigenvalues --- 0.16316 0.17593 0.19868 0.21825 0.22058 Eigenvalues --- 0.22704 0.23002 0.23477 0.23592 0.23695 Eigenvalues --- 0.23970 0.24357 0.24708 0.24918 0.25014 Eigenvalues --- 0.25242 0.25435 0.25835 0.26022 0.26589 Eigenvalues --- 0.27962 0.29406 0.32918 0.33733 0.34814 Eigenvalues --- 0.34922 0.35440 0.35490 0.35801 0.35865 Eigenvalues --- 0.35878 0.35926 0.35954 0.36115 0.36198 Eigenvalues --- 0.36343 0.36454 0.36917 0.38652 0.40789 Eigenvalues --- 0.41063 0.41414 0.42177 0.42393 0.42978 Eigenvalues --- 0.43812 0.45210 0.45394 0.46213 0.46551 Eigenvalues --- 0.46745 0.47239 0.47344 0.47795 0.49612 Eigenvalues --- 0.50278 0.52087 0.52359 0.52659 0.53602 Eigenvalues --- 0.53980 0.54681 0.55631 0.56316 0.57043 Eigenvalues --- 0.60753 0.67018 1.28902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-9.49817172D-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= 9.99546683D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 -0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 -0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00001 0.00001 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77749 -0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 -0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 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0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 0.00000 0.00000 -2.93627 D33 -2.99295 -0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 -0.00000 0.00000 0.00000 0.00000 -0.89022 D37 -2.98596 0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 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-0.00006 0.06705 D81 0.07816 -0.00000 0.00000 -0.00007 -0.00007 0.07810 D82 -3.06288 -0.00000 0.00000 -0.00007 -0.00007 -3.06295 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00001 -0.00001 0.00894 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00001 -0.00001 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14052 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00001 0.00001 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-9.712990D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233491 5.334818 7.763218 2 9 0 -0.209882 7.357434 1.458849 3 9 0 3.035375 10.100014 4.839440 4 8 0 2.786689 5.893094 5.091418 5 1 0 1.841230 5.708163 5.039604 6 7 0 4.846994 6.242501 1.499958 7 7 0 4.806156 8.242562 2.548193 8 7 0 4.711677 7.233172 3.441760 9 7 0 1.918375 7.707936 8.768187 10 7 0 -0.159770 9.190526 15.909504 11 6 0 4.889047 7.595878 1.403996 12 6 0 4.725140 6.052931 2.797279 13 6 0 4.466993 7.507001 4.832557 14 6 0 2.978498 7.285977 5.179772 15 6 0 2.077009 8.054420 4.163793 16 6 0 1.283489 7.344915 3.263293 17 6 0 0.549880 8.050003 2.326602 18 6 0 0.525030 9.443442 2.307308 19 6 0 1.348598 10.127425 3.174046 20 6 0 2.124177 9.440044 4.058438 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252301 7.097362 7.625954 23 6 0 1.777295 5.495466 9.377440 24 6 0 1.657978 6.836583 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068331 6.441360 12.147552 27 6 0 0.700245 6.918348 13.391477 28 6 0 0.530012 8.292026 13.583790 29 6 0 0.732315 9.179793 12.523084 30 6 0 1.099857 8.692677 11.283603 31 6 0 0.149368 8.788419 14.867561 32 1 0 4.989774 8.118170 0.467340 33 1 0 4.646991 5.111137 3.311737 34 1 0 1.269202 6.266391 3.229064 35 1 0 -0.182955 9.937108 1.649703 36 1 0 2.643797 8.886339 6.628799 37 1 0 1.608259 4.622605 9.985547 38 1 0 1.201636 5.377075 12.017765 39 1 0 0.545594 6.235925 14.214068 40 1 0 0.600003 10.240742 12.676295 41 1 0 1.258170 9.368515 10.456558 42 1 0 4.749544 8.536213 5.018568 43 1 0 5.061623 6.838387 5.451945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776928 4.443980 4.555700 0.964768 0.000000 6 N 6.847096 5.178491 5.414288 4.155182 4.674316 7 N 6.501543 5.208720 3.440291 4.008272 4.628292 8 N 5.331055 5.307459 3.603093 2.867535 3.621908 9 N 2.596334 7.620941 4.733368 4.191211 4.231711 10 N 9.325029 14.566543 11.557787 11.686987 11.588166 11 C 7.252867 5.104797 4.637787 4.573452 5.105908 12 C 5.602192 5.277079 4.837830 3.007693 3.669308 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835112 1.408801 1.950007 15 C 4.514043 3.610039 2.357841 2.456719 2.515464 16 C 5.019195 2.342292 3.625453 2.776587 2.478974 17 C 6.305836 1.345320 4.085900 4.159300 3.809485 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753241 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170585 2.856519 2.964466 23 C 1.685121 8.373761 6.586203 4.421195 4.343518 24 C 2.555758 8.514422 6.054425 4.884880 4.846670 25 C 3.984066 9.734889 7.056297 6.340606 6.278204 26 C 4.669520 10.803767 8.406159 7.283019 7.187341 27 C 6.044477 11.975338 9.418767 8.619476 8.515878 28 C 6.747294 12.183394 9.274121 9.108669 9.022126 29 C 6.300292 11.252822 8.073987 8.381676 8.323724 30 C 4.995343 10.001204 6.874160 7.001873 6.960208 31 C 8.169615 13.489638 10.517249 10.531445 10.437390 32 H 8.280940 5.347732 5.182917 5.584500 6.052029 33 H 5.068599 5.662885 5.460776 2.690622 3.348770 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024672 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368008 3.642864 37 H 2.415969 9.137259 7.649908 5.191853 5.069030 38 H 4.378090 10.835354 8.786188 7.124110 7.015229 39 H 6.728629 12.826696 10.440969 9.400147 9.280517 40 H 7.132650 11.610361 8.207749 9.011881 8.966827 41 H 4.947327 9.335866 5.936798 6.572644 6.563652 42 H 4.910454 6.217477 2.327216 3.293051 4.056673 43 H 3.949814 6.633475 3.888323 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033138 0.000000 10 N 15.536846 14.285786 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441607 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423717 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852586 4.620137 12.010648 16 C 4.125922 3.704904 3.434648 5.553262 12.861413 17 C 4.734511 4.266388 4.385355 6.594225 13.649162 18 C 5.438494 4.452884 4.868294 6.833472 13.621771 19 C 5.489443 3.987368 4.445072 6.121518 12.858649 20 C 4.917706 3.302697 3.456259 5.022378 12.071721 21 C 5.696988 4.538539 3.751297 2.372850 9.903988 22 C 6.707537 5.798044 4.855352 1.337537 8.877873 23 C 8.487393 7.959846 6.845619 2.299155 7.750713 24 C 8.864423 7.984164 7.019271 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299960 10.457693 9.470572 3.707681 4.818551 27 C 12.611920 11.669998 10.732546 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127142 10.815406 10.104211 4.203850 3.501968 30 C 10.759374 9.499824 8.756135 2.822589 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860351 16.313435 33 H 2.145351 3.227097 2.126999 6.630351 14.087232 34 H 3.973786 4.108391 3.581974 5.760326 13.091451 35 H 6.242831 5.345091 5.871981 7.749685 14.279351 36 H 6.176486 4.662788 4.143224 2.547910 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686684 38 H 11.165208 10.529785 9.450573 4.062805 5.616180 39 H 13.422022 12.580605 11.592815 5.805942 3.478751 40 H 12.606879 11.147327 10.546467 4.840095 3.483368 41 H 10.142599 8.740607 8.105170 2.458453 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964196 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652163 4.681713 3.823938 2.389019 18 C 4.824325 5.420014 5.066139 4.350311 2.790081 19 C 4.698573 5.305138 4.397917 3.841007 2.409882 20 C 4.253412 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524660 3.588276 2.558660 3.596282 23 C 8.813089 7.231810 5.651257 4.719029 5.815513 24 C 8.981318 7.639059 5.702326 4.777898 5.732281 25 C 10.334507 9.063666 7.020493 6.142932 7.002074 26 C 11.461011 10.047424 8.136070 7.274069 8.207302 27 C 12.716320 11.365991 9.369632 8.529812 9.398739 28 C 12.955045 11.788192 9.628092 8.811058 9.549137 29 C 11.975864 10.968646 8.711501 7.909242 8.541218 30 C 10.638025 9.598366 7.372885 6.539485 7.214839 31 C 14.323208 13.195161 10.999328 10.203654 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075989 2.843494 3.317130 3.999215 34 H 4.266344 3.489342 3.786314 2.786846 2.173320 35 H 5.591685 6.363423 6.136612 5.429979 3.869444 36 H 5.831381 5.200071 2.907422 2.184689 2.662629 37 H 9.656445 7.964419 6.560900 5.662736 6.774209 38 H 11.453042 9.893898 8.174739 7.318422 8.343820 39 H 13.594594 12.159159 10.247231 9.414889 10.327642 40 H 12.347305 11.495628 9.162487 8.401532 8.912028 41 H 9.913344 9.037562 6.737297 5.927982 6.480451 42 H 3.737488 3.331877 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647025 6.064284 5.460535 4.269864 23 C 6.406801 7.599113 8.193988 7.753768 6.631123 24 C 6.516883 7.602627 7.966540 7.359496 6.275646 25 C 7.817181 8.813709 9.057126 8.390305 7.384470 26 C 8.932679 9.965318 10.302333 9.705124 8.691414 27 C 10.153928 11.123610 11.369502 10.729139 9.772008 28 C 10.391218 11.259807 11.335115 10.601959 9.725823 29 C 9.455913 10.260504 10.221279 9.417128 8.582262 30 C 8.134837 8.996853 9.025960 8.239253 7.335584 31 C 11.748573 12.569061 12.582930 11.830865 11.007344 32 H 4.706572 4.813955 5.007571 4.962008 4.780688 33 H 4.037977 5.137484 6.063687 6.005123 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259831 8.457343 9.130674 8.761679 7.655358 38 H 8.973287 10.074123 10.549223 10.039860 8.983856 39 H 11.031492 12.025087 12.331241 11.733314 10.765459 40 H 9.872061 10.579130 10.399865 9.532364 8.788156 41 H 7.472527 8.266579 8.182505 7.322506 6.456859 42 H 4.063707 5.012011 5.101030 4.183377 2.937909 43 H 4.395573 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011415 4.719849 3.011788 2.500890 1.397179 27 C 7.205674 5.973457 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202869 4.253500 2.785637 29 C 6.454685 5.534326 4.955938 3.747019 2.414340 30 C 5.092269 4.153500 3.783456 2.471842 1.397876 31 C 8.775262 7.728058 6.605688 5.681543 4.213698 32 H 6.491695 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319031 6.721281 7.304545 8.753986 34 H 3.869497 4.581444 6.217315 6.556873 7.921770 35 H 5.999228 7.050546 9.126263 8.866188 9.894419 36 H 1.080597 2.085192 4.450153 3.861634 4.914792 37 H 4.829346 3.479496 1.077151 2.227080 2.930858 38 H 6.192244 4.832317 2.704943 2.735573 2.158525 39 H 8.138345 6.859896 5.045625 4.640086 3.394282 40 H 6.933622 6.173887 5.897975 4.612335 3.394990 41 H 4.460959 3.762812 4.053948 2.659028 2.141221 42 H 2.691026 3.886512 6.089349 5.901560 7.094181 43 H 2.826470 3.561694 5.291479 5.482146 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434498 13.670147 13.854997 12.829417 11.508825 33 H 9.625379 10.974697 11.514454 10.804052 9.431874 34 H 8.922465 10.199186 10.576859 9.754740 8.413747 35 H 11.135116 12.155748 12.068018 10.938083 9.798278 36 H 6.238320 7.306448 7.293366 6.203423 4.907999 37 H 2.876397 4.206577 5.251155 5.289077 4.302199 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292294 9.440334 9.551288 8.536397 7.252266 43 H 7.806097 9.058928 9.422073 8.615456 7.289871 31 32 33 34 35 31 C 0.000000 32 H 15.206745 0.000000 33 H 12.933989 4.153353 0.000000 34 H 11.961156 4.989876 3.570841 0.000000 35 H 13.271839 5.609246 7.027143 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506866 5.821172 37 H 6.581522 10.688773 7.349305 6.961828 10.046825 38 H 4.567918 12.460975 9.366756 8.833839 11.410859 39 H 2.664446 14.569355 11.702453 11.008853 13.118415 40 H 2.667201 13.146633 11.418665 10.271001 11.058524 41 H 4.585073 10.736513 8.980971 7.865111 8.942083 42 H 10.873265 4.576695 3.828176 4.524068 6.135251 43 H 10.797531 5.146775 2.781331 4.432926 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590578 2.205556 0.000000 39 H 8.304423 4.648919 2.447808 0.000000 40 H 6.525619 6.310323 4.944784 4.290253 0.000000 41 H 4.099292 4.782058 4.286275 4.943659 2.474105 42 H 2.673874 7.060799 8.459111 10.369269 8.874959 43 H 3.380085 6.114651 7.755315 9.875843 9.147311 41 42 43 41 H 0.000000 42 H 6.515685 0.000000 43 H 6.775983 1.779838 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): 0.3357449 0.0584791 0.0557242 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 2822.9052217468 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 = 2822.8700040735 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3428. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1691 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 998. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3136 511. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000547 -0.000000172 -0.000000355 2 9 -0.000001617 0.000001486 0.000000685 3 9 0.000000227 -0.000000022 0.000000050 4 8 -0.000001108 -0.000000015 -0.000000379 5 1 -0.000001130 0.000000343 -0.000000135 6 7 -0.000002030 -0.000000274 -0.000000882 7 7 -0.000001105 -0.000000343 -0.000000686 8 7 -0.000001076 -0.000000440 -0.000000702 9 7 0.000000556 -0.000000162 0.000000071 10 7 0.000003092 -0.000000307 0.000000877 11 6 -0.000001492 -0.000000241 -0.000000765 12 6 -0.000001706 -0.000000357 -0.000001008 13 6 -0.000000594 -0.000000515 -0.000000694 14 6 -0.000000512 -0.000000117 -0.000000219 15 6 -0.000000672 0.000000482 0.000000049 16 6 -0.000001174 0.000000709 0.000000200 17 6 -0.000001184 0.000000990 0.000000459 18 6 -0.000000679 0.000001149 0.000000696 19 6 -0.000000139 0.000000670 0.000000627 20 6 -0.000000225 0.000000409 0.000000181 21 6 -0.000000053 -0.000000124 -0.000000063 22 6 0.000000092 -0.000000034 -0.000000104 23 6 0.000000022 -0.000000137 -0.000000074 24 6 0.000000512 -0.000000189 0.000000011 25 6 0.000001118 -0.000000224 0.000000252 26 6 0.000001114 -0.000000256 0.000000178 27 6 0.000001652 -0.000000291 0.000000338 28 6 0.000002129 -0.000000245 0.000000561 29 6 0.000002114 -0.000000220 0.000000583 30 6 0.000001606 -0.000000154 0.000000469 31 6 0.000002698 -0.000000314 0.000000675 32 1 -0.000001665 -0.000000162 -0.000000736 33 1 -0.000001860 -0.000000387 -0.000001004 34 1 -0.000001483 0.000000753 0.000000100 35 1 -0.000000733 0.000001425 0.000000938 36 1 0.000000366 -0.000000135 0.000000008 37 1 -0.000000110 -0.000000193 -0.000000189 38 1 0.000000738 -0.000000302 0.000000005 39 1 0.000001642 -0.000000339 0.000000297 40 1 0.000002524 -0.000000187 0.000000765 41 1 0.000001592 -0.000000134 0.000000467 42 1 -0.000000223 -0.000000643 -0.000000620 43 1 -0.000000678 -0.000000779 -0.000000927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003092 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000026 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 46 DE= -6.82D-12 DEPred=-9.71D-12 R= 7.02D-01 Trust test= 7.02D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00101 0.00506 0.00600 0.00821 0.01133 Eigenvalues --- 0.01207 0.01281 0.01533 0.01627 0.01841 Eigenvalues --- 0.01864 0.01894 0.01935 0.02080 0.02119 Eigenvalues --- 0.02122 0.02161 0.02182 0.02188 0.02223 Eigenvalues --- 0.02227 0.02236 0.02254 0.02259 0.02308 Eigenvalues --- 0.02313 0.02359 0.02453 0.02498 0.02521 Eigenvalues --- 0.02606 0.03421 0.03791 0.04744 0.05333 Eigenvalues --- 0.05568 0.06440 0.06873 0.07021 0.07658 Eigenvalues --- 0.07906 0.08208 0.09270 0.12262 0.12815 Eigenvalues --- 0.15416 0.15864 0.15930 0.15970 0.15998 Eigenvalues --- 0.16002 0.16006 0.16019 0.16111 0.16152 Eigenvalues --- 0.16316 0.17614 0.19851 0.21809 0.22058 Eigenvalues --- 0.22713 0.23001 0.23469 0.23602 0.23710 Eigenvalues --- 0.23969 0.24361 0.24724 0.24920 0.25011 Eigenvalues --- 0.25242 0.25447 0.25838 0.26023 0.26608 Eigenvalues --- 0.27975 0.29402 0.32926 0.33750 0.34823 Eigenvalues --- 0.34920 0.35437 0.35494 0.35802 0.35865 Eigenvalues --- 0.35878 0.35925 0.35954 0.36116 0.36199 Eigenvalues --- 0.36341 0.36455 0.36907 0.38660 0.40802 Eigenvalues --- 0.41044 0.41404 0.42180 0.42400 0.42979 Eigenvalues --- 0.43809 0.45202 0.45375 0.46214 0.46535 Eigenvalues --- 0.46744 0.47240 0.47346 0.47809 0.49620 Eigenvalues --- 0.50284 0.52096 0.52370 0.52662 0.53613 Eigenvalues --- 0.53972 0.54671 0.55612 0.56328 0.57044 Eigenvalues --- 0.60757 0.67036 1.28900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.35097410D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01380562D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 -0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00001 -0.00001 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 0.00000 0.00000 -0.77749 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.09162 D46 -3.03115 0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97014 0.00000 0.00000 0.00000 0.00000 -1.97014 D48 1.19028 0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21914 0.00000 0.00000 0.00000 0.00000 2.21914 D50 -0.90362 0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D54 3.04243 0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 -0.00000 0.00000 -0.00000 -0.00000 0.04918 D56 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 -0.00000 -0.00000 -3.00152 D58 0.08644 -0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00001 0.00001 -3.12824 D78 0.00234 0.00000 0.00000 0.00001 0.00001 0.00234 D79 -3.07509 0.00000 0.00000 0.00007 0.00007 -3.07502 D80 0.06705 0.00000 0.00000 0.00007 0.00007 0.06712 D81 0.07810 0.00000 0.00000 0.00008 0.00008 0.07817 D82 -3.06295 0.00000 0.00000 0.00007 0.00007 -3.06287 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00894 0.00000 0.00000 0.00001 0.00001 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00001 0.00001 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00001 -0.00001 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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 0.000045 0.000004 NO Predicted change in Energy=-1.270135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233467 5.334817 7.763213 2 9 0 -0.209881 7.357470 1.458845 3 9 0 3.035401 10.100011 4.839444 4 8 0 2.786672 5.893093 5.091415 5 1 0 1.841212 5.708171 5.039597 6 7 0 4.846986 6.242484 1.499958 7 7 0 4.806167 8.242544 2.548196 8 7 0 4.711675 7.233154 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159765 9.190521 15.909508 11 6 0 4.889055 7.595861 1.403999 12 6 0 4.725126 6.052914 2.797279 13 6 0 4.466993 7.506984 4.832559 14 6 0 2.978496 7.285974 5.179771 15 6 0 2.077015 8.054428 4.163792 16 6 0 1.283488 7.344932 3.263291 17 6 0 0.549887 8.050029 2.326601 18 6 0 0.525051 9.443468 2.307309 19 6 0 1.348626 10.127442 3.174049 20 6 0 2.124197 9.440051 4.058441 21 6 0 2.626816 7.812875 6.505994 22 6 0 2.252293 7.097361 7.625952 23 6 0 1.777275 5.495467 9.377436 24 6 0 1.657970 6.836585 9.749516 25 6 0 1.270648 7.320233 11.080424 26 6 0 1.068407 6.441366 12.147570 27 6 0 0.700323 6.918353 13.391497 28 6 0 0.530013 8.292024 13.583792 29 6 0 0.732237 9.179785 12.523065 30 6 0 1.099777 8.692671 11.283584 31 6 0 0.149371 8.788415 14.867563 32 1 0 4.989790 8.118153 0.467344 33 1 0 4.646966 5.111120 3.311736 34 1 0 1.269190 6.266409 3.229060 35 1 0 -0.182928 9.937143 1.649704 36 1 0 2.643807 8.886337 6.628801 37 1 0 1.608227 4.622607 9.985542 38 1 0 1.201779 5.377087 12.017798 39 1 0 0.545736 6.235934 14.214103 40 1 0 0.599865 10.240729 12.676262 41 1 0 1.258030 9.368505 10.456524 42 1 0 4.749553 8.536193 5.018571 43 1 0 5.061615 6.838363 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221791 0.000000 5 H 2.776930 4.443979 4.555700 0.964768 0.000000 6 N 6.847095 5.178493 5.414288 4.155181 4.674315 7 N 6.501543 5.208722 3.440292 4.008272 4.628292 8 N 5.331054 5.307460 3.603093 2.867535 3.621907 9 N 2.596334 7.620941 4.733369 4.191211 4.231712 10 N 9.325027 14.566545 11.557793 11.686987 11.588167 11 C 7.252867 5.104801 4.637789 4.573453 5.105908 12 C 5.602190 5.277079 4.837830 3.007692 3.669306 13 C 4.277345 5.768661 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515464 16 C 5.019196 2.342292 3.625453 2.776588 2.478973 17 C 6.305837 1.345320 4.085901 4.159301 3.809484 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807577 2.859252 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964467 23 C 1.685121 8.373764 6.586203 4.421195 4.343521 24 C 2.555758 8.514424 6.054426 4.884879 4.846672 25 C 3.984065 9.734892 7.056298 6.340606 6.278206 26 C 4.669518 10.803801 8.406156 7.283019 7.187356 27 C 6.044476 11.975369 9.418765 8.619476 8.515891 28 C 6.747292 12.183397 9.274125 9.108668 9.022128 29 C 6.300290 11.252794 8.073996 8.381675 8.323715 30 C 4.995342 10.001173 6.874168 7.001872 6.960197 31 C 8.169613 13.489640 10.517254 10.531444 10.437392 32 H 8.280941 5.347737 5.182919 5.584501 6.052029 33 H 5.068597 5.662884 5.460775 2.690619 3.348766 34 H 4.728238 2.551809 4.517670 2.431149 1.979112 35 H 8.024672 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642865 37 H 2.415970 9.137261 7.649909 5.191854 5.069033 38 H 4.378088 10.835413 8.786180 7.124109 7.015253 39 H 6.728628 12.826746 10.440966 9.400148 9.280536 40 H 7.132649 11.610311 8.207763 9.011880 8.966810 41 H 4.947326 9.335804 5.936812 6.572642 6.563630 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633476 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536847 14.285790 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441610 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584632 2.423717 1.438460 4.693080 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248752 3.177076 2.852587 4.620137 12.010650 16 C 4.125924 3.704907 3.434649 5.553262 12.861415 17 C 4.734514 4.266390 4.385356 6.594225 13.649165 18 C 5.438496 4.452886 4.868294 6.833472 13.621776 19 C 5.489445 3.987370 4.445073 6.121518 12.858654 20 C 4.917707 3.302699 3.456259 5.022378 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299156 7.750710 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299950 10.457680 9.470556 3.707679 4.818551 27 C 12.611911 11.669987 10.732533 4.845832 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127151 10.815421 10.104225 4.203852 3.501967 30 C 10.759383 9.499839 8.756150 2.822592 4.820111 31 C 14.395910 13.181446 12.400902 6.441988 1.158837 32 H 2.145884 2.092639 3.115724 8.860353 16.313439 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973788 4.108393 3.581975 5.760326 13.091451 35 H 6.242833 5.345094 5.871982 7.749685 14.279355 36 H 6.176486 4.662789 4.143224 2.547911 9.699694 37 H 9.225980 8.868195 7.698532 3.331277 7.686677 38 H 11.165187 10.529759 9.450542 4.062801 5.616181 39 H 13.422008 12.580586 11.592792 5.805940 3.478751 40 H 12.606894 11.147352 10.546492 4.840100 3.483368 41 H 10.142617 8.740635 8.105200 2.458459 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964199 43 H 4.002418 3.235544 2.078259 4.651190 11.922920 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242962 3.201160 1.544353 0.000000 15 C 3.966650 3.589695 2.541444 1.560577 0.000000 16 C 4.064485 3.705584 3.552966 2.559184 1.394264 17 C 4.459354 4.652164 4.681714 3.823938 2.389019 18 C 4.824329 5.420014 5.066139 4.350311 2.790081 19 C 4.698576 5.305138 4.397917 3.841007 2.409882 20 C 4.253415 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506033 1.469752 2.417961 22 C 6.775966 5.524659 3.588276 2.558660 3.596282 23 C 8.813088 7.231808 5.651255 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461001 10.047410 8.136050 7.274065 8.207312 27 C 12.716312 11.365979 9.369616 8.529809 9.398749 28 C 12.955047 11.788191 9.628092 8.811059 9.549139 29 C 11.975875 10.968656 8.711518 7.909246 8.541212 30 C 10.638037 9.598377 7.372904 6.539488 7.214831 31 C 14.323210 13.195161 10.999329 10.203656 10.900700 32 H 1.077153 3.124717 4.438687 5.190838 4.706596 33 H 3.141975 1.075989 2.843494 3.317128 3.999214 34 H 4.266347 3.489342 3.786315 2.786846 2.173320 35 H 5.591689 6.363424 6.136612 5.429979 3.869444 36 H 5.831382 5.200070 2.907422 2.184688 2.662629 37 H 9.656446 7.964419 6.560899 5.662737 6.774210 38 H 11.453021 9.893872 8.174701 7.318414 8.343836 39 H 13.594580 12.159140 10.247204 9.414885 10.327656 40 H 12.347324 11.495647 9.162518 8.401538 8.912016 41 H 9.913365 9.037584 6.737335 5.927989 6.480432 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673029 4.970433 4.253569 2.981752 22 C 4.475789 5.647024 6.064284 5.460535 4.269864 23 C 6.406803 7.599115 8.193990 7.753769 6.631124 24 C 6.516884 7.602629 7.966542 7.359497 6.275647 25 C 7.817183 8.813712 9.057129 8.390308 7.384472 26 C 8.932700 9.965345 10.302359 9.705141 8.691423 27 C 10.153946 11.123635 11.369527 10.729156 9.772017 28 C 10.391220 11.259809 11.335118 10.601963 9.725827 29 C 9.455897 10.260482 10.221259 9.417117 8.582259 30 C 8.134818 8.996828 9.025936 8.239239 7.335579 31 C 11.748575 12.569064 12.582934 11.830870 11.007348 32 H 4.706576 4.813960 5.007576 4.962012 4.780691 33 H 4.037976 5.137483 6.063687 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857246 4.845082 3.892704 2.680177 37 H 7.259833 8.457345 9.130675 8.761680 7.655359 38 H 8.973321 10.074170 10.549266 10.039887 8.983869 39 H 11.031521 12.025127 12.331280 11.733340 10.765472 40 H 9.872032 10.579091 10.399828 9.532342 8.788147 41 H 7.472489 8.266529 8.182455 7.322474 6.456844 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395574 5.620642 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011411 4.719847 3.011787 2.500889 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397390 6.315799 5.202866 4.253500 2.785636 29 C 6.454690 5.534328 4.955935 3.747019 2.414340 30 C 5.092274 4.153502 3.783453 2.471842 1.397876 31 C 8.775264 7.728058 6.605685 5.681542 4.213698 32 H 6.491697 7.731854 9.827943 9.944956 11.274136 33 H 4.645834 5.319029 6.721277 7.304542 8.753983 34 H 3.869496 4.581444 6.217316 6.556874 7.921771 35 H 5.999227 7.050546 9.126265 8.866190 9.894421 36 H 1.080597 2.085192 4.450153 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192236 4.832312 2.704944 2.735571 2.158525 39 H 8.138341 6.859893 5.045625 4.640085 3.394282 40 H 6.933630 6.173890 5.897971 4.612335 3.394989 41 H 4.460969 3.762817 4.053944 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901558 7.094180 43 H 2.826470 3.561694 5.291476 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434490 13.670141 13.855000 12.829428 11.508836 33 H 9.625363 10.974683 11.514451 10.804061 9.431883 34 H 8.922485 10.199204 10.576860 9.754723 8.413727 35 H 11.135147 12.155778 12.068022 10.938058 9.798250 36 H 6.238316 7.306445 7.293369 6.203432 4.908008 37 H 2.876397 4.206574 5.251149 5.289070 4.302192 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292271 9.440315 9.551290 8.536420 7.252292 43 H 7.806067 9.058902 9.422072 8.615479 7.289898 31 32 33 34 35 31 C 0.000000 32 H 15.206749 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989879 3.570840 0.000000 35 H 13.271843 5.609252 7.027142 4.251741 0.000000 36 H 8.608659 6.637566 5.409975 4.506865 5.821171 37 H 6.581516 10.688774 7.349304 6.961830 10.046827 38 H 4.567919 12.460957 9.366727 8.833875 11.410912 39 H 2.664446 14.569343 11.702432 11.008882 13.118462 40 H 2.667201 13.146652 11.418681 10.270971 11.058478 41 H 4.585073 10.736532 8.980991 7.865072 8.942024 42 H 10.873267 4.576695 3.828176 4.524069 6.135251 43 H 10.797531 5.146774 2.781332 4.432927 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590567 2.205562 0.000000 39 H 8.304417 4.648919 2.447809 0.000000 40 H 6.525632 6.310315 4.944784 4.290253 0.000000 41 H 4.099308 4.782050 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459068 10.369237 8.874998 43 H 3.380085 6.114650 7.755260 9.875802 9.147352 41 42 43 41 H 0.000000 42 H 6.515735 0.000000 43 H 6.776036 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051231290 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 = 2822.8699054583 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000066 0.000038 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3066. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2513 780. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3066. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1928 1813. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 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 -0.000000483 -0.000000133 -0.000000300 2 9 -0.000001652 0.000001443 0.000000653 3 9 0.000000302 -0.000000005 0.000000111 4 8 -0.000001077 0.000000089 -0.000000399 5 1 -0.000001193 0.000000313 -0.000000119 6 7 -0.000002044 -0.000000243 -0.000000909 7 7 -0.000001017 -0.000000320 -0.000000650 8 7 -0.000001106 -0.000000369 -0.000000782 9 7 0.000000553 -0.000000146 0.000000147 10 7 0.000003093 -0.000000326 0.000000835 11 6 -0.000001557 -0.000000308 -0.000000735 12 6 -0.000001642 -0.000000387 -0.000000978 13 6 -0.000000601 -0.000000489 -0.000000722 14 6 -0.000000633 -0.000000100 -0.000000336 15 6 -0.000000646 0.000000326 0.000000047 16 6 -0.000001069 0.000000717 0.000000289 17 6 -0.000001120 0.000001177 0.000000540 18 6 -0.000000724 0.000001074 0.000000686 19 6 -0.000000287 0.000000783 0.000000451 20 6 -0.000000228 0.000000234 0.000000249 21 6 -0.000000049 -0.000000047 -0.000000035 22 6 0.000000008 -0.000000158 -0.000000100 23 6 -0.000000004 -0.000000186 -0.000000117 24 6 0.000000637 -0.000000160 -0.000000020 25 6 0.000001071 -0.000000231 0.000000213 26 6 0.000001109 -0.000000268 0.000000199 27 6 0.000001607 -0.000000358 0.000000299 28 6 0.000002116 -0.000000245 0.000000585 29 6 0.000002170 -0.000000195 0.000000576 30 6 0.000001615 -0.000000148 0.000000432 31 6 0.000002700 -0.000000267 0.000000762 32 1 -0.000001669 -0.000000161 -0.000000731 33 1 -0.000001839 -0.000000396 -0.000001028 34 1 -0.000001480 0.000000743 0.000000088 35 1 -0.000000681 0.000001414 0.000000971 36 1 0.000000344 -0.000000138 0.000000012 37 1 -0.000000114 -0.000000163 -0.000000219 38 1 0.000000702 -0.000000285 0.000000012 39 1 0.000001624 -0.000000345 0.000000300 40 1 0.000002540 -0.000000162 0.000000774 41 1 0.000001628 -0.000000131 0.000000483 42 1 -0.000000235 -0.000000643 -0.000000625 43 1 -0.000000667 -0.000000803 -0.000000910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003093 RMS 0.000000889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000028 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 47 DE= 7.73D-12 DEPred=-1.27D-11 R=-6.09D-01 Trust test=-6.09D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00510 0.00605 0.00803 0.01137 Eigenvalues --- 0.01211 0.01287 0.01531 0.01628 0.01841 Eigenvalues --- 0.01859 0.01888 0.01944 0.02079 0.02119 Eigenvalues --- 0.02121 0.02155 0.02182 0.02188 0.02223 Eigenvalues --- 0.02227 0.02236 0.02254 0.02260 0.02298 Eigenvalues --- 0.02314 0.02359 0.02454 0.02498 0.02521 Eigenvalues --- 0.02606 0.03423 0.03793 0.04714 0.05332 Eigenvalues --- 0.05569 0.06438 0.06867 0.07014 0.07655 Eigenvalues --- 0.07899 0.08203 0.09269 0.12255 0.12815 Eigenvalues --- 0.15413 0.15854 0.15929 0.15971 0.15999 Eigenvalues --- 0.16002 0.16006 0.16019 0.16112 0.16150 Eigenvalues --- 0.16314 0.17610 0.19853 0.21811 0.22058 Eigenvalues --- 0.22688 0.23001 0.23479 0.23593 0.23696 Eigenvalues --- 0.23970 0.24362 0.24711 0.24915 0.25009 Eigenvalues --- 0.25253 0.25438 0.25838 0.26039 0.26611 Eigenvalues --- 0.27972 0.29426 0.32908 0.33725 0.34814 Eigenvalues --- 0.34920 0.35439 0.35491 0.35801 0.35865 Eigenvalues --- 0.35878 0.35926 0.35954 0.36116 0.36200 Eigenvalues --- 0.36342 0.36453 0.36913 0.38619 0.40792 Eigenvalues --- 0.41069 0.41420 0.42179 0.42404 0.42979 Eigenvalues --- 0.43804 0.45209 0.45368 0.46214 0.46551 Eigenvalues --- 0.46739 0.47241 0.47343 0.47806 0.49632 Eigenvalues --- 0.50285 0.52112 0.52363 0.52667 0.53613 Eigenvalues --- 0.53929 0.54682 0.55640 0.56338 0.57042 Eigenvalues --- 0.60761 0.67012 1.28901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.50951422D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48397 0.51603 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 -0.00000 0.00000 -0.00000 3.34100 R2 3.18442 0.00000 -0.00000 0.00000 0.00000 3.18442 R3 2.54229 0.00000 0.00000 -0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 -0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 -0.00000 0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 -0.00000 0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 -0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 -0.00000 0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 -0.00000 -0.00000 0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 -0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 -0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 -0.00000 0.00000 2.05648 R21 2.94906 -0.00000 -0.00000 0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 -0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 -0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 -0.00000 0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 -0.00000 0.00000 0.00000 2.60298 R29 2.05050 -0.00000 -0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 -0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 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1.78453 -0.00000 -0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 0.00000 1.91553 A6 2.10484 -0.00000 -0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 0.00000 -0.00000 0.00000 -0.00000 2.25509 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 -0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 -0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 0.00000 -0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 -0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 -0.00000 -0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 -0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 -0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 -0.00000 0.00000 0.00000 1.83240 A22 1.94697 -0.00000 -0.00000 -0.00000 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-3.00153 D58 0.08644 -0.00000 -0.00000 -0.00000 -0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 0.00000 0.00000 0.00000 0.00000 -0.06331 D61 0.06371 0.00000 0.00000 0.00000 0.00000 0.06371 D62 -3.13765 0.00000 0.00000 0.00000 0.00000 -3.13765 D63 -3.10149 -0.00000 -0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 -0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 -0.00000 -0.00000 -0.00000 -0.00000 0.10070 D66 -2.98141 -0.00000 -0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 -0.00000 0.00000 -0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10669 D73 -3.06735 -0.00000 -0.00000 0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 -0.00000 0.00000 0.01637 D75 0.00507 0.00000 -0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 0.00000 0.00000 -0.00000 0.00000 3.13565 D77 -3.12824 0.00000 -0.00000 0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 -0.00000 0.00000 -0.00000 0.00234 D79 -3.07502 -0.00000 -0.00004 -0.00000 -0.00004 -3.07505 D80 0.06712 -0.00000 -0.00004 -0.00000 -0.00004 0.06709 D81 0.07817 -0.00000 -0.00004 -0.00000 -0.00004 0.07813 D82 -3.06287 -0.00000 -0.00004 -0.00000 -0.00004 -3.06291 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 -0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 -0.00000 0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 -0.00000 0.00000 -0.00000 -3.13319 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 -0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 -0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 -0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 D97 3.13874 0.00000 0.00000 -0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 -0.00000 0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 -0.00000 0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.079330D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233480 5.334818 7.763216 2 9 0 -0.209881 7.357451 1.458846 3 9 0 3.035386 10.100013 4.839442 4 8 0 2.786680 5.893094 5.091417 5 1 0 1.841221 5.708167 5.039601 6 7 0 4.846989 6.242492 1.499958 7 7 0 4.806161 8.242553 2.548194 8 7 0 4.711675 7.233163 3.441761 9 7 0 1.918374 7.707937 8.768187 10 7 0 -0.159768 9.190523 15.909506 11 6 0 4.889050 7.595869 1.403998 12 6 0 4.725132 6.052923 2.797279 13 6 0 4.466993 7.506993 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077012 8.054425 4.163792 16 6 0 1.283489 7.344924 3.263291 17 6 0 0.549884 8.050016 2.326600 18 6 0 0.525042 9.443455 2.307307 19 6 0 1.348613 10.127434 3.174047 20 6 0 2.124187 9.440048 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252297 7.097362 7.625953 23 6 0 1.777286 5.495467 9.377438 24 6 0 1.657975 6.836584 9.749517 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068368 6.441363 12.147561 27 6 0 0.700283 6.918350 13.391487 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732277 9.179789 12.523075 30 6 0 1.099818 8.692674 11.283594 31 6 0 0.149369 8.788416 14.867562 32 1 0 4.989780 8.118161 0.467342 33 1 0 4.646978 5.111129 3.311737 34 1 0 1.269197 6.266400 3.229062 35 1 0 -0.182940 9.937125 1.649701 36 1 0 2.643801 8.886338 6.628800 37 1 0 1.608244 4.622606 9.985545 38 1 0 1.201706 5.377080 12.017781 39 1 0 0.545663 6.235929 14.214085 40 1 0 0.599936 10.240736 12.676280 41 1 0 1.258102 9.368510 10.456542 42 1 0 4.749548 8.536203 5.018569 43 1 0 5.061619 6.838376 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325028 14.566545 11.557790 11.686987 11.588166 11 C 7.252866 5.104796 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514424 6.054426 4.884880 4.846670 25 C 3.984066 9.734892 7.056297 6.340606 6.278204 26 C 4.669519 10.803785 8.406157 7.283019 7.187348 27 C 6.044477 11.975354 9.418766 8.619476 8.515883 28 C 6.747293 12.183397 9.274123 9.108668 9.022126 29 C 6.300291 11.252810 8.073991 8.381675 8.323719 30 C 4.995343 10.001190 6.874164 7.001872 6.960202 31 C 8.169614 13.489640 10.517251 10.531444 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348768 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835384 8.786184 7.124109 7.015240 39 H 6.728628 12.826721 10.440967 9.400147 9.280526 40 H 7.132650 11.610338 8.207755 9.011880 8.966818 41 H 4.947326 9.335837 5.936804 6.572643 6.563641 42 H 4.910453 6.217476 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285788 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256894 3.343739 2.455072 3.765452 11.340336 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434647 5.553263 12.861415 17 C 4.734510 4.266388 4.385355 6.594226 13.649165 18 C 5.438493 4.452883 4.868293 6.833474 13.621775 19 C 5.489443 3.987368 4.445072 6.121519 12.858653 20 C 4.917707 3.302698 3.456259 5.022379 12.071723 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750712 24 C 8.864422 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378389 2.432345 5.372534 26 C 11.299955 10.457687 9.470564 3.707680 4.818551 27 C 12.611915 11.669993 10.732540 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127146 10.815414 10.104218 4.203851 3.501968 30 C 10.759378 9.499831 8.756142 2.822591 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313437 33 H 2.145351 3.227097 2.126999 6.630350 14.087230 34 H 3.973785 4.108391 3.581973 5.760326 13.091452 35 H 6.242829 5.345090 5.871980 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686680 38 H 11.165197 10.529772 9.450558 4.062803 5.616180 39 H 13.422015 12.580596 11.592804 5.805941 3.478751 40 H 12.606886 11.147339 10.546479 4.840097 3.483368 41 H 10.142608 8.740621 8.105185 2.458456 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705582 3.552965 2.559184 1.394264 17 C 4.459350 4.652162 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461006 10.047417 8.136061 7.274067 8.207307 27 C 12.716316 11.365985 9.369624 8.529811 9.398744 28 C 12.955046 11.788191 9.628093 8.811058 9.549138 29 C 11.975869 10.968650 8.711509 7.909244 8.541216 30 C 10.638031 9.598371 7.372894 6.539486 7.214835 31 C 14.323209 13.195161 10.999328 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964418 6.560899 5.662737 6.774210 38 H 11.453032 9.893885 8.174721 7.318418 8.343828 39 H 13.594587 12.159150 10.247218 9.414887 10.327649 40 H 12.347314 11.495637 9.162502 8.401535 8.912023 41 H 9.913355 9.037573 6.737315 5.927985 6.480442 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384471 26 C 8.932690 9.965333 10.302347 9.705134 8.691419 27 C 10.153937 11.123623 11.369516 10.729149 9.772013 28 C 10.391220 11.259809 11.335119 10.601963 9.725825 29 C 9.455906 10.260495 10.221271 9.417124 8.582261 30 C 8.134828 8.996843 9.025950 8.239248 7.335582 31 C 11.748575 12.569064 12.582934 11.830869 11.007346 32 H 4.706572 4.813955 5.007571 4.962009 4.780689 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761681 7.655359 38 H 8.973304 10.074147 10.549246 10.039875 8.983863 39 H 11.031507 12.025108 12.331262 11.733328 10.765466 40 H 9.872048 10.579112 10.399849 9.532355 8.788152 41 H 7.472510 8.266556 8.182483 7.322492 6.456852 42 H 4.063707 5.012010 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011413 4.719848 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454687 5.534326 4.955936 3.747019 2.414340 30 C 5.092271 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645835 5.319030 6.721278 7.304543 8.753984 34 H 3.869497 4.581444 6.217316 6.556874 7.921771 35 H 5.999229 7.050548 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930856 38 H 6.192240 4.832315 2.704943 2.735572 2.158525 39 H 8.138343 6.859895 5.045625 4.640085 3.394282 40 H 6.933626 6.173888 5.897973 4.612335 3.394989 41 H 4.460964 3.762814 4.053946 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434494 13.670144 13.854999 12.829422 11.508831 33 H 9.625371 10.974689 11.514452 10.804056 9.431878 34 H 8.922475 10.199195 10.576860 9.754732 8.413738 35 H 11.135133 12.155765 12.068023 10.938073 9.798267 36 H 6.238318 7.306447 7.293368 6.203427 4.908003 37 H 2.876397 4.206576 5.251152 5.289073 4.302195 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292284 9.440325 9.551289 8.536409 7.252279 43 H 7.806083 9.058915 9.422072 8.615467 7.289884 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961157 4.989876 3.570839 0.000000 35 H 13.271843 5.609246 7.027141 4.251742 0.000000 36 H 8.608657 6.637566 5.409975 4.506865 5.821173 37 H 6.581519 10.688773 7.349304 6.961829 10.046828 38 H 4.567918 12.460966 9.366741 8.833857 11.410887 39 H 2.664446 14.569349 11.702443 11.008868 13.118440 40 H 2.667201 13.146643 11.418673 10.270987 11.058504 41 H 4.585073 10.736522 8.980981 7.865092 8.942057 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590572 2.205559 0.000000 39 H 8.304421 4.648919 2.447808 0.000000 40 H 6.525625 6.310319 4.944784 4.290253 0.000000 41 H 4.099300 4.782054 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459090 10.369254 8.874978 43 H 3.380085 6.114650 7.755289 9.875823 9.147331 41 42 43 41 H 0.000000 42 H 6.515710 0.000000 43 H 6.776009 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051875314 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 = 2822.8699698577 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000034 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1691 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2129 387. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000505 -0.000000125 -0.000000305 2 9 -0.000001633 0.000001457 0.000000651 3 9 0.000000218 -0.000000065 0.000000029 4 8 -0.000001089 0.000000009 -0.000000385 5 1 -0.000001158 0.000000337 -0.000000136 6 7 -0.000001991 -0.000000243 -0.000000931 7 7 -0.000001026 -0.000000354 -0.000000674 8 7 -0.000001108 -0.000000439 -0.000000770 9 7 0.000000574 -0.000000142 0.000000079 10 7 0.000003102 -0.000000310 0.000000870 11 6 -0.000001573 -0.000000240 -0.000000782 12 6 -0.000001693 -0.000000352 -0.000000910 13 6 -0.000000616 -0.000000519 -0.000000667 14 6 -0.000000589 -0.000000077 -0.000000255 15 6 -0.000000632 0.000000397 0.000000080 16 6 -0.000001135 0.000000730 0.000000209 17 6 -0.000001159 0.000001058 0.000000514 18 6 -0.000000691 0.000001116 0.000000690 19 6 -0.000000189 0.000000706 0.000000576 20 6 -0.000000177 0.000000396 0.000000245 21 6 -0.000000044 -0.000000100 -0.000000103 22 6 0.000000043 -0.000000114 -0.000000097 23 6 0.000000001 -0.000000171 -0.000000140 24 6 0.000000556 -0.000000170 0.000000066 25 6 0.000001103 -0.000000202 0.000000221 26 6 0.000001113 -0.000000266 0.000000186 27 6 0.000001629 -0.000000266 0.000000345 28 6 0.000002140 -0.000000258 0.000000554 29 6 0.000002124 -0.000000222 0.000000620 30 6 0.000001609 -0.000000169 0.000000450 31 6 0.000002687 -0.000000311 0.000000672 32 1 -0.000001663 -0.000000163 -0.000000744 33 1 -0.000001855 -0.000000392 -0.000001011 34 1 -0.000001492 0.000000744 0.000000096 35 1 -0.000000729 0.000001426 0.000000946 36 1 0.000000354 -0.000000130 0.000000019 37 1 -0.000000114 -0.000000196 -0.000000195 38 1 0.000000726 -0.000000303 0.000000006 39 1 0.000001640 -0.000000343 0.000000293 40 1 0.000002530 -0.000000184 0.000000763 41 1 0.000001603 -0.000000128 0.000000470 42 1 -0.000000225 -0.000000634 -0.000000624 43 1 -0.000000670 -0.000000788 -0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003102 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000009 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 48 DE= 1.05D-11 DEPred=-1.08D-11 R=-9.69D-01 Trust test=-9.69D-01 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00101 0.00505 0.00599 0.00813 0.01135 Eigenvalues --- 0.01206 0.01282 0.01533 0.01627 0.01841 Eigenvalues --- 0.01863 0.01894 0.01936 0.02080 0.02119 Eigenvalues --- 0.02121 0.02159 0.02182 0.02188 0.02223 Eigenvalues --- 0.02227 0.02236 0.02254 0.02260 0.02303 Eigenvalues --- 0.02313 0.02359 0.02454 0.02498 0.02521 Eigenvalues --- 0.02607 0.03425 0.03790 0.04735 0.05333 Eigenvalues --- 0.05568 0.06446 0.06871 0.07025 0.07652 Eigenvalues --- 0.07904 0.08208 0.09272 0.12262 0.12816 Eigenvalues --- 0.15419 0.15864 0.15929 0.15970 0.15999 Eigenvalues --- 0.16002 0.16006 0.16018 0.16114 0.16152 Eigenvalues --- 0.16313 0.17629 0.19835 0.21797 0.22058 Eigenvalues --- 0.22705 0.23001 0.23470 0.23611 0.23711 Eigenvalues --- 0.23969 0.24367 0.24726 0.24917 0.25005 Eigenvalues --- 0.25258 0.25449 0.25841 0.26044 0.26628 Eigenvalues --- 0.27985 0.29426 0.32924 0.33748 0.34830 Eigenvalues --- 0.34917 0.35436 0.35496 0.35803 0.35864 Eigenvalues --- 0.35878 0.35925 0.35954 0.36117 0.36202 Eigenvalues --- 0.36340 0.36455 0.36908 0.38658 0.40806 Eigenvalues --- 0.41044 0.41419 0.42183 0.42410 0.42980 Eigenvalues --- 0.43800 0.45195 0.45354 0.46215 0.46531 Eigenvalues --- 0.46739 0.47241 0.47347 0.47818 0.49641 Eigenvalues --- 0.50292 0.52118 0.52373 0.52670 0.53620 Eigenvalues --- 0.53913 0.54670 0.55615 0.56349 0.57044 Eigenvalues --- 0.60774 0.67065 1.28897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.49017607D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00648696D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 -0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 -0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 -0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 -0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 -0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 -0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 -0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 -0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 -0.00000 -0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 0.00000 0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02373 0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 0.00000 0.00000 0.00000 0.00000 -0.12026 D20 1.74902 0.00000 0.00000 0.00000 0.00000 1.74902 D21 -0.35856 0.00000 0.00000 0.00000 0.00000 -0.35855 D22 -2.45076 -0.00000 0.00000 0.00000 0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D27 -3.08262 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0.00000 0.09162 D46 -3.03115 0.00000 0.00000 0.00000 0.00000 -3.03115 D47 -1.97014 0.00000 0.00000 0.00000 0.00000 -1.97014 D48 1.19028 0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21914 0.00000 0.00000 0.00000 0.00000 2.21914 D50 -0.90362 0.00000 0.00000 0.00000 0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 -0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00153 0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 0.00000 0.00000 0.00000 0.00000 -3.10149 D64 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0.00003 0.00003 -3.06289 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.570231D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233471 5.334818 7.763214 2 9 0 -0.209880 7.357464 1.458845 3 9 0 3.035396 10.100012 4.839444 4 8 0 2.786675 5.893093 5.091416 5 1 0 1.841214 5.708170 5.039599 6 7 0 4.846986 6.242487 1.499958 7 7 0 4.806165 8.242547 2.548196 8 7 0 4.711675 7.233157 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159766 9.190522 15.909507 11 6 0 4.889053 7.595863 1.403998 12 6 0 4.725128 6.052917 2.797279 13 6 0 4.466993 7.506987 4.832559 14 6 0 2.978496 7.285975 5.179772 15 6 0 2.077014 8.054427 4.163792 16 6 0 1.283489 7.344930 3.263291 17 6 0 0.549887 8.050025 2.326600 18 6 0 0.525049 9.443464 2.307308 19 6 0 1.348623 10.127440 3.174048 20 6 0 2.124194 9.440050 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252294 7.097362 7.625952 23 6 0 1.777279 5.495467 9.377437 24 6 0 1.657972 6.836584 9.749517 25 6 0 1.270648 7.320232 11.080424 26 6 0 1.068395 6.441365 12.147568 27 6 0 0.700311 6.918352 13.391494 28 6 0 0.530013 8.292024 13.583792 29 6 0 0.732249 9.179786 12.523068 30 6 0 1.099790 8.692672 11.283587 31 6 0 0.149370 8.788415 14.867563 32 1 0 4.989786 8.118156 0.467344 33 1 0 4.646970 5.111123 3.311736 34 1 0 1.269192 6.266406 3.229061 35 1 0 -0.182931 9.937137 1.649702 36 1 0 2.643805 8.886337 6.628801 37 1 0 1.608233 4.622607 9.985543 38 1 0 1.201757 5.377085 12.017793 39 1 0 0.545713 6.235933 14.214098 40 1 0 0.599886 10.240731 12.676268 41 1 0 1.258052 9.368506 10.456529 42 1 0 4.749551 8.536196 5.018571 43 1 0 5.061616 6.838367 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221791 0.000000 5 H 2.776930 4.443980 4.555700 0.964768 0.000000 6 N 6.847094 5.178491 5.414289 4.155181 4.674315 7 N 6.501543 5.208720 3.440292 4.008272 4.628292 8 N 5.331054 5.307459 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231712 10 N 9.325027 14.566545 11.557792 11.686986 11.588166 11 C 7.252866 5.104798 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776588 2.478974 17 C 6.305837 1.345320 4.085901 4.159301 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964467 23 C 1.685121 8.373764 6.586203 4.421195 4.343520 24 C 2.555758 8.514424 6.054426 4.884879 4.846671 25 C 3.984066 9.734892 7.056298 6.340606 6.278205 26 C 4.669519 10.803796 8.406156 7.283019 7.187353 27 C 6.044476 11.975365 9.418765 8.619476 8.515888 28 C 6.747293 12.183397 9.274125 9.108668 9.022127 29 C 6.300291 11.252800 8.073995 8.381675 8.323715 30 C 4.995342 10.001179 6.874167 7.001872 6.960198 31 C 8.169613 13.489640 10.517253 10.531444 10.437390 32 H 8.280940 5.347733 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348767 34 H 4.728239 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137262 7.649908 5.191853 5.069032 38 H 4.378089 10.835405 8.786181 7.124109 7.015249 39 H 6.728628 12.826739 10.440966 9.400148 9.280533 40 H 7.132649 11.610319 8.207760 9.011880 8.966812 41 H 4.947326 9.335815 5.936809 6.572642 6.563632 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177075 2.852587 4.620137 12.010650 16 C 4.125923 3.704905 3.434648 5.553263 12.861415 17 C 4.734511 4.266389 4.385355 6.594226 13.649165 18 C 5.438493 4.452884 4.868293 6.833473 13.621776 19 C 5.489443 3.987369 4.445072 6.121519 12.858654 20 C 4.917707 3.302699 3.456259 5.022379 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378389 2.432346 5.372533 26 C 11.299951 10.457682 9.470558 3.707679 4.818551 27 C 12.611912 11.669989 10.732535 4.845832 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127149 10.815419 10.104223 4.203852 3.501967 30 C 10.759382 9.499836 8.756148 2.822592 4.820111 31 C 14.395909 13.181446 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973786 4.108392 3.581974 5.760326 13.091451 35 H 6.242830 5.345091 5.871981 7.749686 14.279357 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686678 38 H 11.165190 10.529763 9.450547 4.062802 5.616180 39 H 13.422010 12.580589 11.592796 5.805941 3.478751 40 H 12.606892 11.147348 10.546488 4.840099 3.483368 41 H 10.142614 8.740631 8.105195 2.458458 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064484 3.705583 3.552965 2.559184 1.394264 17 C 4.459352 4.652163 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596282 23 C 8.813088 7.231808 5.651255 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732282 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461002 10.047412 8.136054 7.274066 8.207311 27 C 12.716313 11.365981 9.369618 8.529810 9.398747 28 C 12.955046 11.788191 9.628093 8.811059 9.549139 29 C 11.975873 10.968654 8.711516 7.909245 8.541213 30 C 10.638035 9.598376 7.372901 6.539488 7.214832 31 C 14.323210 13.195161 10.999329 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266345 3.489341 3.786314 2.786846 2.173320 35 H 5.591686 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656446 7.964418 6.560899 5.662737 6.774211 38 H 11.453025 9.893876 8.174707 7.318415 8.343834 39 H 13.594582 12.159143 10.247209 9.414886 10.327655 40 H 12.347321 11.495644 9.162513 8.401537 8.912018 41 H 9.913362 9.037581 6.737329 5.927988 6.480435 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406803 7.599115 8.193991 7.753770 6.631125 24 C 6.516884 7.602630 7.966543 7.359498 6.275647 25 C 7.817183 8.813712 9.057130 8.390308 7.384472 26 C 8.932697 9.965342 10.302356 9.705140 8.691422 27 C 10.153943 11.123632 11.369525 10.729154 9.772016 28 C 10.391220 11.259810 11.335119 10.601964 9.725826 29 C 9.455900 10.260486 10.221263 9.417120 8.582260 30 C 8.134821 8.996833 9.025941 8.239242 7.335580 31 C 11.748575 12.569065 12.582934 11.830870 11.007347 32 H 4.706574 4.813957 5.007573 4.962010 4.780690 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857247 4.845082 3.892705 2.680177 37 H 7.259833 8.457346 9.130676 8.761681 7.655359 38 H 8.973317 10.074163 10.549261 10.039884 8.983868 39 H 11.031517 12.025122 12.331275 11.733337 10.765471 40 H 9.872037 10.579098 10.399835 9.532346 8.788149 41 H 7.472496 8.266537 8.182465 7.322481 6.456847 42 H 4.063707 5.012011 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103747 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500890 1.397179 27 C 7.205671 5.973455 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153502 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753983 34 H 3.869496 4.581444 6.217317 6.556874 7.921771 35 H 5.999228 7.050547 9.126267 8.866192 9.894423 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192237 4.832313 2.704944 2.735571 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933628 6.173890 5.897972 4.612335 3.394989 41 H 4.460967 3.762816 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901558 7.094180 43 H 2.826470 3.561694 5.291476 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434491 13.670142 13.854999 12.829426 11.508834 33 H 9.625365 10.974685 11.514451 10.804060 9.431882 34 H 8.922483 10.199201 10.576860 9.754726 8.413731 35 H 11.135144 12.155775 12.068023 10.938064 9.798256 36 H 6.238317 7.306446 7.293368 6.203430 4.908006 37 H 2.876397 4.206575 5.251150 5.289071 4.302193 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292275 9.440318 9.551290 8.536417 7.252288 43 H 7.806072 9.058906 9.422072 8.615476 7.289893 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961157 4.989877 3.570839 0.000000 35 H 13.271844 5.609248 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821172 37 H 6.581517 10.688774 7.349304 6.961830 10.046828 38 H 4.567918 12.460960 9.366732 8.833870 11.410905 39 H 2.664446 14.569344 11.702435 11.008878 13.118456 40 H 2.667201 13.146649 11.418679 10.270976 11.058487 41 H 4.585073 10.736529 8.980988 7.865078 8.942035 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432927 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590569 2.205562 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525630 6.310316 4.944784 4.290253 0.000000 41 H 4.099305 4.782051 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459075 10.369242 8.874992 43 H 3.380085 6.114650 7.755269 9.875809 9.147345 41 42 43 41 H 0.000000 42 H 6.515727 0.000000 43 H 6.776027 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051685487 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 = 2822.8699508757 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000023 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1765 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3169 985. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000499 -0.000000121 -0.000000282 2 9 -0.000001645 0.000001443 0.000000645 3 9 0.000000284 -0.000000014 0.000000090 4 8 -0.000001078 0.000000039 -0.000000390 5 1 -0.000001175 0.000000325 -0.000000129 6 7 -0.000002003 -0.000000238 -0.000000929 7 7 -0.000001023 -0.000000348 -0.000000666 8 7 -0.000001105 -0.000000405 -0.000000782 9 7 0.000000567 -0.000000139 0.000000100 10 7 0.000003103 -0.000000320 0.000000844 11 6 -0.000001572 -0.000000265 -0.000000763 12 6 -0.000001678 -0.000000366 -0.000000929 13 6 -0.000000616 -0.000000512 -0.000000679 14 6 -0.000000623 -0.000000051 -0.000000309 15 6 -0.000000628 0.000000309 0.000000074 16 6 -0.000001092 0.000000737 0.000000256 17 6 -0.000001134 0.000001160 0.000000533 18 6 -0.000000707 0.000001083 0.000000692 19 6 -0.000000272 0.000000759 0.000000478 20 6 -0.000000216 0.000000288 0.000000237 21 6 -0.000000040 -0.000000086 -0.000000086 22 6 0.000000029 -0.000000141 -0.000000084 23 6 0.000000001 -0.000000184 -0.000000144 24 6 0.000000586 -0.000000172 0.000000029 25 6 0.000001092 -0.000000216 0.000000219 26 6 0.000001111 -0.000000276 0.000000181 27 6 0.000001618 -0.000000322 0.000000323 28 6 0.000002131 -0.000000257 0.000000571 29 6 0.000002149 -0.000000193 0.000000594 30 6 0.000001622 -0.000000163 0.000000426 31 6 0.000002678 -0.000000279 0.000000746 32 1 -0.000001665 -0.000000163 -0.000000740 33 1 -0.000001849 -0.000000396 -0.000001015 34 1 -0.000001490 0.000000745 0.000000093 35 1 -0.000000697 0.000001413 0.000000969 36 1 0.000000347 -0.000000130 0.000000020 37 1 -0.000000111 -0.000000177 -0.000000207 38 1 0.000000711 -0.000000292 0.000000007 39 1 0.000001628 -0.000000347 0.000000299 40 1 0.000002537 -0.000000168 0.000000770 41 1 0.000001617 -0.000000128 0.000000478 42 1 -0.000000227 -0.000000637 -0.000000624 43 1 -0.000000664 -0.000000797 -0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000888 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 0.000000015 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 49 DE= -2.59D-11 DEPred=-1.57D-12 R= 1.65D+01 Trust test= 1.65D+01 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00099 0.00509 0.00604 0.00803 0.01137 Eigenvalues --- 0.01209 0.01284 0.01531 0.01628 0.01841 Eigenvalues --- 0.01861 0.01890 0.01939 0.02079 0.02119 Eigenvalues --- 0.02121 0.02156 0.02182 0.02188 0.02223 Eigenvalues --- 0.02227 0.02236 0.02254 0.02260 0.02298 Eigenvalues --- 0.02313 0.02359 0.02454 0.02498 0.02522 Eigenvalues --- 0.02607 0.03427 0.03791 0.04720 0.05333 Eigenvalues --- 0.05569 0.06438 0.06871 0.07015 0.07650 Eigenvalues --- 0.07899 0.08203 0.09272 0.12257 0.12816 Eigenvalues --- 0.15419 0.15854 0.15928 0.15970 0.15999 Eigenvalues --- 0.16002 0.16006 0.16019 0.16116 0.16151 Eigenvalues --- 0.16311 0.17630 0.19836 0.21794 0.22058 Eigenvalues --- 0.22691 0.23000 0.23480 0.23602 0.23702 Eigenvalues --- 0.23970 0.24367 0.24720 0.24913 0.25005 Eigenvalues --- 0.25263 0.25444 0.25841 0.26058 0.26634 Eigenvalues --- 0.27988 0.29442 0.32911 0.33717 0.34823 Eigenvalues --- 0.34917 0.35436 0.35493 0.35802 0.35865 Eigenvalues --- 0.35878 0.35926 0.35954 0.36118 0.36204 Eigenvalues --- 0.36340 0.36452 0.36912 0.38624 0.40803 Eigenvalues --- 0.41080 0.41430 0.42180 0.42413 0.42980 Eigenvalues --- 0.43797 0.45199 0.45347 0.46216 0.46547 Eigenvalues --- 0.46737 0.47242 0.47344 0.47819 0.49655 Eigenvalues --- 0.50295 0.52135 0.52365 0.52673 0.53625 Eigenvalues --- 0.53895 0.54680 0.55637 0.56358 0.57041 Eigenvalues --- 0.60775 0.67034 1.28900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.05779892D-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= 9.88742855D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 -0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19255 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 -0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 -0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 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0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 0.00000 0.00000 -2.93628 D33 -2.99295 -0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 -0.00000 0.00000 0.00000 0.00000 -0.89022 D37 -2.98596 0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 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-0.00000 -0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10669 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07503 -0.00000 0.00000 -0.00004 -0.00004 -3.07507 D80 0.06711 -0.00000 0.00000 -0.00004 -0.00004 0.06707 D81 0.07816 -0.00000 0.00000 -0.00005 -0.00005 0.07811 D82 -3.06289 -0.00000 0.00000 -0.00004 -0.00004 -3.06293 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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 0.000027 0.000004 NO Predicted change in Energy=-4.349641D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233486 5.334818 7.763217 2 9 0 -0.209881 7.357443 1.458847 3 9 0 3.035380 10.100013 4.839441 4 8 0 2.786684 5.893094 5.091418 5 1 0 1.841225 5.708165 5.039603 6 7 0 4.846991 6.242497 1.499958 7 7 0 4.806158 8.242558 2.548194 8 7 0 4.711676 7.233168 3.441761 9 7 0 1.918374 7.707936 8.768187 10 7 0 -0.159769 9.190524 15.909505 11 6 0 4.889049 7.595873 1.403997 12 6 0 4.725136 6.052927 2.797279 13 6 0 4.466993 7.506997 4.832558 14 6 0 2.978497 7.285977 5.179772 15 6 0 2.077011 8.054423 4.163792 16 6 0 1.283489 7.344919 3.263292 17 6 0 0.549882 8.050009 2.326601 18 6 0 0.525036 9.443448 2.307307 19 6 0 1.348606 10.127430 3.174046 20 6 0 2.124182 9.440046 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252299 7.097362 7.625953 23 6 0 1.777291 5.495467 9.377439 24 6 0 1.657976 6.836584 9.749518 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068349 6.441361 12.147556 27 6 0 0.700264 6.918349 13.391482 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732296 9.179791 12.523079 30 6 0 1.099837 8.692675 11.283599 31 6 0 0.149369 8.788417 14.867562 32 1 0 4.989777 8.118165 0.467341 33 1 0 4.646984 5.111133 3.311737 34 1 0 1.269200 6.266395 3.229063 35 1 0 -0.182947 9.937116 1.649701 36 1 0 2.643798 8.886339 6.628800 37 1 0 1.608253 4.622605 9.985546 38 1 0 1.201671 5.377077 12.017773 39 1 0 0.545629 6.235927 14.214077 40 1 0 0.599969 10.240739 12.676287 41 1 0 1.258136 9.368512 10.456550 42 1 0 4.749545 8.536208 5.018569 43 1 0 5.061620 6.838382 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178489 5.414288 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331054 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191210 4.231711 10 N 9.325028 14.566545 11.557788 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085900 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645538 4.170585 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054425 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803777 8.406158 7.283019 7.187345 27 C 6.044477 11.975347 9.418766 8.619476 8.515881 28 C 6.747294 12.183397 9.274122 9.108668 9.022126 29 C 6.300292 11.252817 8.073989 8.381675 8.323721 30 C 4.995343 10.001198 6.874162 7.001872 6.960205 31 C 8.169615 13.489640 10.517250 10.531444 10.437390 32 H 8.280940 5.347730 5.182918 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348769 34 H 4.728239 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835370 8.786186 7.124110 7.015234 39 H 6.728629 12.826709 10.440968 9.400147 9.280521 40 H 7.132650 11.610350 8.207752 9.011880 8.966822 41 H 4.947326 9.335852 5.936801 6.572643 6.563646 42 H 4.910453 6.217477 2.327217 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033137 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256894 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852586 4.620137 12.010649 16 C 4.125921 3.704904 3.434647 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594226 13.649164 18 C 5.438492 4.452883 4.868293 6.833473 13.621774 19 C 5.489443 3.987368 4.445072 6.121519 12.858651 20 C 4.917706 3.302698 3.456259 5.022379 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299957 10.457690 9.470568 3.707681 4.818551 27 C 12.611918 11.669995 10.732543 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127144 10.815410 10.104214 4.203850 3.501968 30 C 10.759376 9.499827 8.756138 2.822590 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973785 4.108391 3.581973 5.760327 13.091452 35 H 6.242829 5.345090 5.871980 7.749686 14.279354 36 H 6.176486 4.662789 4.143224 2.547910 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686682 38 H 11.165202 10.529778 9.450565 4.062804 5.616180 39 H 13.422018 12.580600 11.592809 5.805942 3.478751 40 H 12.606882 11.147333 10.546473 4.840096 3.483368 41 H 10.142603 8.740614 8.105177 2.458454 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651190 11.922920 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705582 3.552965 2.559184 1.394264 17 C 4.459350 4.652162 4.681713 3.823938 2.389019 18 C 4.824324 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981317 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461008 10.047420 8.136065 7.274068 8.207305 27 C 12.716318 11.365988 9.369628 8.529811 9.398742 28 C 12.955045 11.788191 9.628092 8.811058 9.549138 29 C 11.975866 10.968648 8.711505 7.909243 8.541217 30 C 10.638028 9.598369 7.372890 6.539485 7.214838 31 C 14.323208 13.195161 10.999328 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075989 2.843494 3.317130 3.999215 34 H 4.266343 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662629 37 H 9.656445 7.964418 6.560899 5.662737 6.774210 38 H 11.453037 9.893891 8.174729 7.318420 8.343825 39 H 13.594591 12.159154 10.247224 9.414888 10.327646 40 H 12.347309 11.495633 9.162495 8.401533 8.912026 41 H 9.913349 9.037567 6.737306 5.927983 6.480447 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475790 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516884 7.602629 7.966542 7.359498 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384471 26 C 8.932685 9.965326 10.302341 9.705129 8.691416 27 C 10.153933 11.123617 11.369510 10.729144 9.772011 28 C 10.391219 11.259809 11.335118 10.601962 9.725825 29 C 9.455910 10.260500 10.221276 9.417127 8.582262 30 C 8.134833 8.996849 9.025956 8.239251 7.335584 31 C 11.748574 12.569063 12.582932 11.830868 11.007345 32 H 4.706571 4.813954 5.007570 4.962008 4.780688 33 H 4.037976 5.137483 6.063686 6.005123 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973296 10.074136 10.549235 10.039868 8.983860 39 H 11.031500 12.025098 12.331252 11.733322 10.765463 40 H 9.872055 10.579122 10.399858 9.532360 8.788154 41 H 7.472519 8.266568 8.182494 7.322500 6.456855 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719848 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092270 4.153500 3.783455 2.471842 1.397876 31 C 8.775263 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944955 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753985 34 H 3.869497 4.581445 6.217316 6.556874 7.921771 35 H 5.999228 7.050548 9.126266 8.866191 9.894421 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192242 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640086 3.394282 40 H 6.933624 6.173888 5.897974 4.612335 3.394990 41 H 4.460961 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434496 13.670146 13.854998 12.829420 11.508828 33 H 9.625375 10.974693 11.514453 10.804054 9.431876 34 H 8.922471 10.199191 10.576860 9.754737 8.413743 35 H 11.135126 12.155757 12.068022 10.938079 9.798274 36 H 6.238319 7.306448 7.293367 6.203425 4.908001 37 H 2.876397 4.206576 5.251153 5.289075 4.302197 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292289 9.440330 9.551289 8.536403 7.252272 43 H 7.806090 9.058921 9.422072 8.615461 7.289877 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961157 4.989875 3.570840 0.000000 35 H 13.271842 5.609245 7.027142 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506866 5.821173 37 H 6.581520 10.688773 7.349304 6.961829 10.046827 38 H 4.567918 12.460970 9.366748 8.833848 11.410874 39 H 2.664446 14.569351 11.702448 11.008861 13.118429 40 H 2.667201 13.146638 11.418669 10.270995 11.058515 41 H 4.585073 10.736517 8.980976 7.865102 8.942070 42 H 10.873265 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590575 2.205558 0.000000 39 H 8.304422 4.648919 2.447808 0.000000 40 H 6.525622 6.310321 4.944784 4.290253 0.000000 41 H 4.099296 4.782056 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459101 10.369261 8.874968 43 H 3.380085 6.114650 7.755302 9.875832 9.147321 41 42 43 41 H 0.000000 42 H 6.515698 0.000000 43 H 6.775996 1.779838 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): 0.3357450 0.0584791 0.0557241 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 2822.9052140216 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 = 2822.8699963474 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1493. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2772 97. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1493. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1928 1813. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000533 -0.000000149 -0.000000327 2 9 -0.000001622 0.000001470 0.000000667 3 9 0.000000235 -0.000000033 0.000000049 4 8 -0.000001096 -0.000000012 -0.000000381 5 1 -0.000001145 0.000000340 -0.000000136 6 7 -0.000002012 -0.000000256 -0.000000910 7 7 -0.000001067 -0.000000352 -0.000000683 8 7 -0.000001098 -0.000000441 -0.000000740 9 7 0.000000565 -0.000000151 0.000000070 10 7 0.000003100 -0.000000310 0.000000868 11 6 -0.000001529 -0.000000235 -0.000000774 12 6 -0.000001694 -0.000000355 -0.000000955 13 6 -0.000000612 -0.000000519 -0.000000673 14 6 -0.000000547 -0.000000081 -0.000000236 15 6 -0.000000647 0.000000420 0.000000071 16 6 -0.000001157 0.000000725 0.000000199 17 6 -0.000001172 0.000001034 0.000000489 18 6 -0.000000682 0.000001133 0.000000696 19 6 -0.000000172 0.000000682 0.000000593 20 6 -0.000000212 0.000000402 0.000000205 21 6 -0.000000045 -0.000000124 -0.000000098 22 6 0.000000070 -0.000000072 -0.000000084 23 6 0.000000019 -0.000000151 -0.000000110 24 6 0.000000527 -0.000000185 0.000000041 25 6 0.000001111 -0.000000211 0.000000238 26 6 0.000001113 -0.000000263 0.000000172 27 6 0.000001642 -0.000000292 0.000000339 28 6 0.000002139 -0.000000260 0.000000548 29 6 0.000002123 -0.000000209 0.000000590 30 6 0.000001613 -0.000000170 0.000000451 31 6 0.000002679 -0.000000300 0.000000706 32 1 -0.000001664 -0.000000163 -0.000000740 33 1 -0.000001860 -0.000000391 -0.000001005 34 1 -0.000001489 0.000000748 0.000000099 35 1 -0.000000730 0.000001423 0.000000945 36 1 0.000000360 -0.000000127 0.000000016 37 1 -0.000000111 -0.000000192 -0.000000193 38 1 0.000000732 -0.000000301 0.000000005 39 1 0.000001638 -0.000000342 0.000000299 40 1 0.000002528 -0.000000181 0.000000767 41 1 0.000001598 -0.000000130 0.000000470 42 1 -0.000000222 -0.000000637 -0.000000622 43 1 -0.000000672 -0.000000784 -0.000000923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003100 RMS 0.000000888 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 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 50 DE= -1.36D-12 DEPred=-4.35D-12 R= 3.14D-01 Trust test= 3.14D-01 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00506 0.00600 0.00806 0.01135 Eigenvalues --- 0.01208 0.01282 0.01532 0.01627 0.01841 Eigenvalues --- 0.01863 0.01894 0.01934 0.02079 0.02119 Eigenvalues --- 0.02121 0.02157 0.02182 0.02188 0.02223 Eigenvalues --- 0.02227 0.02236 0.02254 0.02260 0.02301 Eigenvalues --- 0.02314 0.02359 0.02454 0.02497 0.02522 Eigenvalues --- 0.02607 0.03428 0.03789 0.04739 0.05335 Eigenvalues --- 0.05569 0.06442 0.06875 0.07024 0.07644 Eigenvalues --- 0.07903 0.08206 0.09273 0.12261 0.12817 Eigenvalues --- 0.15425 0.15857 0.15927 0.15970 0.15998 Eigenvalues --- 0.16002 0.16006 0.16018 0.16117 0.16152 Eigenvalues --- 0.16311 0.17644 0.19829 0.21783 0.22058 Eigenvalues --- 0.22696 0.23000 0.23474 0.23607 0.23711 Eigenvalues --- 0.23969 0.24369 0.24731 0.24914 0.25002 Eigenvalues --- 0.25265 0.25452 0.25843 0.26057 0.26651 Eigenvalues --- 0.27999 0.29441 0.32912 0.33737 0.34830 Eigenvalues --- 0.34915 0.35435 0.35495 0.35803 0.35865 Eigenvalues --- 0.35878 0.35925 0.35954 0.36119 0.36206 Eigenvalues --- 0.36339 0.36454 0.36904 0.38628 0.40809 Eigenvalues --- 0.41073 0.41421 0.42183 0.42418 0.42980 Eigenvalues --- 0.43795 0.45196 0.45331 0.46216 0.46534 Eigenvalues --- 0.46737 0.47243 0.47346 0.47830 0.49665 Eigenvalues --- 0.50300 0.52141 0.52377 0.52676 0.53635 Eigenvalues --- 0.53892 0.54675 0.55629 0.56370 0.57042 Eigenvalues --- 0.60780 0.67050 1.28898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-4.30161731D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00021611D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 -0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 -0.00000 0.00000 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-3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89022 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 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0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07507 0.00000 0.00000 0.00004 0.00004 -3.07503 D80 0.06707 0.00000 0.00000 0.00004 0.00004 0.06711 D81 0.07811 0.00000 0.00000 0.00004 0.00004 0.07816 D82 -3.06293 0.00000 0.00000 0.00004 0.00004 -3.06289 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.297844D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233471 5.334818 7.763214 2 9 0 -0.209880 7.357464 1.458845 3 9 0 3.035396 10.100012 4.839443 4 8 0 2.786675 5.893093 5.091416 5 1 0 1.841214 5.708170 5.039599 6 7 0 4.846987 6.242487 1.499958 7 7 0 4.806165 8.242547 2.548196 8 7 0 4.711675 7.233157 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159766 9.190522 15.909507 11 6 0 4.889053 7.595864 1.403999 12 6 0 4.725128 6.052917 2.797279 13 6 0 4.466993 7.506987 4.832559 14 6 0 2.978496 7.285975 5.179771 15 6 0 2.077014 8.054427 4.163792 16 6 0 1.283489 7.344930 3.263291 17 6 0 0.549886 8.050025 2.326600 18 6 0 0.525049 9.443464 2.307308 19 6 0 1.348622 10.127440 3.174048 20 6 0 2.124194 9.440050 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252294 7.097362 7.625952 23 6 0 1.777279 5.495467 9.377437 24 6 0 1.657972 6.836584 9.749516 25 6 0 1.270648 7.320232 11.080424 26 6 0 1.068394 6.441365 12.147567 27 6 0 0.700310 6.918352 13.391494 28 6 0 0.530013 8.292024 13.583792 29 6 0 0.732250 9.179787 12.523069 30 6 0 1.099791 8.692672 11.283588 31 6 0 0.149370 8.788415 14.867563 32 1 0 4.989786 8.118156 0.467344 33 1 0 4.646970 5.111123 3.311736 34 1 0 1.269192 6.266406 3.229061 35 1 0 -0.182931 9.937137 1.649702 36 1 0 2.643805 8.886337 6.628801 37 1 0 1.608233 4.622607 9.985543 38 1 0 1.201755 5.377085 12.017793 39 1 0 0.545712 6.235933 14.214098 40 1 0 0.599888 10.240731 12.676268 41 1 0 1.258053 9.368506 10.456530 42 1 0 4.749551 8.536196 5.018571 43 1 0 5.061616 6.838368 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221791 0.000000 5 H 2.776930 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178491 5.414289 4.155181 4.674315 7 N 6.501543 5.208720 3.440292 4.008272 4.628292 8 N 5.331054 5.307459 3.603093 2.867535 3.621907 9 N 2.596334 7.620942 4.733369 4.191211 4.231712 10 N 9.325027 14.566545 11.557792 11.686986 11.588167 11 C 7.252866 5.104798 4.637789 4.573453 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776588 2.478974 17 C 6.305837 1.345320 4.085901 4.159301 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807577 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964467 23 C 1.685121 8.373764 6.586203 4.421195 4.343520 24 C 2.555758 8.514424 6.054426 4.884879 4.846671 25 C 3.984066 9.734892 7.056298 6.340606 6.278205 26 C 4.669519 10.803796 8.406157 7.283019 7.187353 27 C 6.044476 11.975365 9.418766 8.619476 8.515888 28 C 6.747293 12.183397 9.274125 9.108668 9.022127 29 C 6.300291 11.252800 8.073995 8.381675 8.323716 30 C 4.995342 10.001179 6.874167 7.001872 6.960198 31 C 8.169613 13.489640 10.517253 10.531444 10.437391 32 H 8.280940 5.347734 5.182919 5.584501 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137262 7.649909 5.191853 5.069032 38 H 4.378089 10.835404 8.786181 7.124109 7.015249 39 H 6.728628 12.826738 10.440966 9.400148 9.280533 40 H 7.132649 11.610320 8.207760 9.011880 8.966812 41 H 4.947326 9.335815 5.936809 6.572642 6.563633 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584632 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248752 3.177075 2.852587 4.620137 12.010650 16 C 4.125923 3.704906 3.434648 5.553263 12.861415 17 C 4.734512 4.266389 4.385356 6.594225 13.649165 18 C 5.438494 4.452885 4.868294 6.833473 13.621776 19 C 5.489444 3.987369 4.445072 6.121519 12.858654 20 C 4.917707 3.302699 3.456259 5.022379 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378389 2.432346 5.372533 26 C 11.299951 10.457682 9.470558 3.707679 4.818551 27 C 12.611912 11.669989 10.732535 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127149 10.815419 10.104223 4.203852 3.501967 30 C 10.759381 9.499836 8.756148 2.822592 4.820111 31 C 14.395909 13.181446 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313439 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973787 4.108392 3.581974 5.760326 13.091452 35 H 6.242831 5.345092 5.871981 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686678 38 H 11.165191 10.529763 9.450547 4.062802 5.616180 39 H 13.422010 12.580589 11.592796 5.805941 3.478751 40 H 12.606892 11.147347 10.546488 4.840099 3.483368 41 H 10.142614 8.740631 8.105195 2.458458 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922920 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064484 3.705583 3.552965 2.559184 1.394264 17 C 4.459352 4.652163 4.681713 3.823938 2.389019 18 C 4.824327 5.420014 5.066138 4.350311 2.790081 19 C 4.698575 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417961 22 C 6.775965 5.524659 3.588276 2.558660 3.596282 23 C 8.813088 7.231808 5.651255 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461002 10.047412 8.136054 7.274066 8.207311 27 C 12.716313 11.365981 9.369618 8.529810 9.398747 28 C 12.955046 11.788191 9.628092 8.811059 9.549139 29 C 11.975873 10.968654 8.711515 7.909245 8.541213 30 C 10.638035 9.598375 7.372901 6.539488 7.214832 31 C 14.323210 13.195161 10.999329 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266345 3.489341 3.786314 2.786846 2.173320 35 H 5.591687 6.363422 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656446 7.964418 6.560899 5.662737 6.774211 38 H 11.453025 9.893876 8.174708 7.318415 8.343834 39 H 13.594582 12.159143 10.247209 9.414886 10.327654 40 H 12.347321 11.495644 9.162512 8.401537 8.912018 41 H 9.913362 9.037580 6.737328 5.927988 6.480436 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406803 7.599115 8.193991 7.753770 6.631124 24 C 6.516884 7.602630 7.966543 7.359498 6.275647 25 C 7.817183 8.813712 9.057130 8.390308 7.384472 26 C 8.932697 9.965342 10.302356 9.705139 8.691422 27 C 10.153943 11.123631 11.369524 10.729154 9.772016 28 C 10.391220 11.259810 11.335119 10.601964 9.725826 29 C 9.455900 10.260487 10.221263 9.417120 8.582260 30 C 8.134821 8.996834 9.025941 8.239242 7.335580 31 C 11.748575 12.569065 12.582934 11.830870 11.007347 32 H 4.706574 4.813957 5.007573 4.962010 4.780690 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857247 4.845082 3.892705 2.680177 37 H 7.259833 8.457346 9.130676 8.761681 7.655359 38 H 8.973316 10.074163 10.549260 10.039884 8.983868 39 H 11.031517 12.025121 12.331274 11.733337 10.765471 40 H 9.872038 10.579098 10.399835 9.532346 8.788149 41 H 7.472496 8.266538 8.182465 7.322481 6.456847 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395573 5.620641 6.103747 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500890 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153502 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319029 6.721278 7.304543 8.753983 34 H 3.869496 4.581444 6.217317 6.556874 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894423 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192237 4.832313 2.704944 2.735571 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933628 6.173890 5.897972 4.612335 3.394989 41 H 4.460967 3.762816 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901558 7.094180 43 H 2.826470 3.561694 5.291476 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709090 32 H 12.434491 13.670142 13.855000 12.829426 11.508834 33 H 9.625365 10.974685 11.514451 10.804059 9.431881 34 H 8.922482 10.199201 10.576860 9.754726 8.413731 35 H 11.135143 12.155774 12.068023 10.938064 9.798256 36 H 6.238317 7.306446 7.293368 6.203430 4.908006 37 H 2.876397 4.206575 5.251150 5.289071 4.302193 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292275 9.440318 9.551289 8.536416 7.252287 43 H 7.806072 9.058907 9.422072 8.615475 7.289893 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961157 4.989877 3.570839 0.000000 35 H 13.271844 5.609249 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821172 37 H 6.581517 10.688774 7.349304 6.961830 10.046828 38 H 4.567918 12.460960 9.366732 8.833869 11.410904 39 H 2.664446 14.569345 11.702436 11.008878 13.118455 40 H 2.667201 13.146649 11.418678 10.270977 11.058487 41 H 4.585073 10.736529 8.980988 7.865078 8.942035 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432927 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590569 2.205561 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525630 6.310316 4.944784 4.290253 0.000000 41 H 4.099305 4.782052 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459075 10.369243 8.874992 43 H 3.380085 6.114650 7.755270 9.875809 9.147345 41 42 43 41 H 0.000000 42 H 6.515727 0.000000 43 H 6.776027 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051532606 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 = 2822.8699355883 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2107. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1896 43. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 981. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2245 2125. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000490 -0.000000123 -0.000000289 2 9 -0.000001645 0.000001444 0.000000648 3 9 0.000000285 -0.000000018 0.000000090 4 8 -0.000001079 0.000000054 -0.000000390 5 1 -0.000001180 0.000000323 -0.000000129 6 7 -0.000002010 -0.000000239 -0.000000923 7 7 -0.000001015 -0.000000340 -0.000000663 8 7 -0.000001109 -0.000000398 -0.000000783 9 7 0.000000565 -0.000000142 0.000000110 10 7 0.000003101 -0.000000321 0.000000845 11 6 -0.000001574 -0.000000273 -0.000000758 12 6 -0.000001667 -0.000000372 -0.000000939 13 6 -0.000000616 -0.000000504 -0.000000691 14 6 -0.000000623 -0.000000071 -0.000000306 15 6 -0.000000634 0.000000326 0.000000066 16 6 -0.000001088 0.000000733 0.000000260 17 6 -0.000001133 0.000001154 0.000000535 18 6 -0.000000711 0.000001084 0.000000690 19 6 -0.000000267 0.000000757 0.000000480 20 6 -0.000000218 0.000000282 0.000000242 21 6 -0.000000043 -0.000000079 -0.000000076 22 6 0.000000019 -0.000000141 -0.000000091 23 6 -0.000000001 -0.000000186 -0.000000138 24 6 0.000000603 -0.000000166 0.000000021 25 6 0.000001085 -0.000000217 0.000000217 26 6 0.000001108 -0.000000272 0.000000189 27 6 0.000001613 -0.000000320 0.000000320 28 6 0.000002129 -0.000000255 0.000000571 29 6 0.000002153 -0.000000200 0.000000598 30 6 0.000001618 -0.000000160 0.000000432 31 6 0.000002686 -0.000000281 0.000000735 32 1 -0.000001665 -0.000000162 -0.000000738 33 1 -0.000001847 -0.000000395 -0.000001018 34 1 -0.000001487 0.000000744 0.000000091 35 1 -0.000000696 0.000001415 0.000000966 36 1 0.000000348 -0.000000132 0.000000018 37 1 -0.000000114 -0.000000176 -0.000000209 38 1 0.000000709 -0.000000291 0.000000009 39 1 0.000001628 -0.000000345 0.000000298 40 1 0.000002538 -0.000000169 0.000000771 41 1 0.000001620 -0.000000128 0.000000478 42 1 -0.000000229 -0.000000639 -0.000000625 43 1 -0.000000665 -0.000000798 -0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003101 RMS 0.000000888 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 0.000000017 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 51 DE= -3.18D-12 DEPred=-4.30D-12 R= 7.41D-01 Trust test= 7.41D-01 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00509 0.00603 0.00794 0.01138 Eigenvalues --- 0.01210 0.01286 0.01531 0.01628 0.01841 Eigenvalues --- 0.01859 0.01889 0.01939 0.02078 0.02119 Eigenvalues --- 0.02121 0.02153 0.02182 0.02188 0.02223 Eigenvalues --- 0.02227 0.02236 0.02254 0.02260 0.02295 Eigenvalues --- 0.02314 0.02360 0.02455 0.02498 0.02522 Eigenvalues --- 0.02607 0.03430 0.03790 0.04720 0.05334 Eigenvalues --- 0.05570 0.06440 0.06872 0.07018 0.07642 Eigenvalues --- 0.07898 0.08203 0.09273 0.12258 0.12818 Eigenvalues --- 0.15424 0.15850 0.15927 0.15971 0.15998 Eigenvalues --- 0.16002 0.16006 0.16018 0.16119 0.16152 Eigenvalues --- 0.16310 0.17642 0.19829 0.21782 0.22059 Eigenvalues --- 0.22679 0.23000 0.23478 0.23600 0.23702 Eigenvalues --- 0.23970 0.24370 0.24724 0.24911 0.25001 Eigenvalues --- 0.25272 0.25449 0.25843 0.26068 0.26656 Eigenvalues --- 0.28001 0.29458 0.32899 0.33726 0.34827 Eigenvalues --- 0.34916 0.35436 0.35493 0.35802 0.35865 Eigenvalues --- 0.35878 0.35926 0.35954 0.36119 0.36207 Eigenvalues --- 0.36340 0.36453 0.36909 0.38599 0.40805 Eigenvalues --- 0.41091 0.41435 0.42183 0.42421 0.42981 Eigenvalues --- 0.43792 0.45197 0.45326 0.46217 0.46545 Eigenvalues --- 0.46736 0.47244 0.47344 0.47831 0.49678 Eigenvalues --- 0.50305 0.52156 0.52368 0.52680 0.53639 Eigenvalues --- 0.53869 0.54680 0.55645 0.56379 0.57042 Eigenvalues --- 0.60786 0.67051 1.28899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-5.96470260D-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= 9.96496308D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 -0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 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0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 0.00000 0.00000 -2.93627 D33 -2.99295 -0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 -0.00000 0.00000 0.00000 0.00000 -0.89022 D37 -2.98596 0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 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-0.00005 0.06706 D81 0.07816 -0.00000 0.00000 -0.00006 -0.00006 0.07810 D82 -3.06289 -0.00000 0.00000 -0.00005 -0.00005 -3.06294 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00001 -0.00001 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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 0.000033 0.000004 NO Predicted change in Energy=-6.440110D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233489 5.334818 7.763218 2 9 0 -0.209882 7.357438 1.458848 3 9 0 3.035377 10.100014 4.839440 4 8 0 2.786687 5.893094 5.091418 5 1 0 1.841228 5.708164 5.039603 6 7 0 4.846993 6.242499 1.499958 7 7 0 4.806157 8.242560 2.548193 8 7 0 4.711676 7.233170 3.441761 9 7 0 1.918375 7.707936 8.768187 10 7 0 -0.159770 9.190525 15.909505 11 6 0 4.889048 7.595876 1.403997 12 6 0 4.725138 6.052930 2.797279 13 6 0 4.466993 7.506999 4.832558 14 6 0 2.978498 7.285977 5.179772 15 6 0 2.077010 8.054421 4.163792 16 6 0 1.283489 7.344917 3.263292 17 6 0 0.549881 8.050005 2.326602 18 6 0 0.525033 9.443444 2.307308 19 6 0 1.348602 10.127427 3.174046 20 6 0 2.124179 9.440045 4.058438 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252300 7.097362 7.625953 23 6 0 1.777293 5.495467 9.377440 24 6 0 1.657977 6.836583 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068339 6.441360 12.147554 27 6 0 0.700253 6.918349 13.391479 28 6 0 0.530013 8.292026 13.583791 29 6 0 0.732307 9.179792 12.523082 30 6 0 1.099848 8.692676 11.283602 31 6 0 0.149368 8.788418 14.867561 32 1 0 4.989775 8.118168 0.467341 33 1 0 4.646988 5.111135 3.311737 34 1 0 1.269201 6.266393 3.229064 35 1 0 -0.182952 9.937111 1.649702 36 1 0 2.643797 8.886339 6.628800 37 1 0 1.608257 4.622605 9.985547 38 1 0 1.201651 5.377076 12.017768 39 1 0 0.545609 6.235926 14.214072 40 1 0 0.599989 10.240741 12.676292 41 1 0 1.258155 9.368514 10.456555 42 1 0 4.749544 8.536211 5.018568 43 1 0 5.061621 6.838385 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414288 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008272 4.628292 8 N 5.331055 5.307459 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325028 14.566544 11.557788 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669308 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835112 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085900 4.159300 3.809485 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753241 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170585 2.856519 2.964466 23 C 1.685121 8.373762 6.586203 4.421195 4.343518 24 C 2.555758 8.514422 6.054425 4.884880 4.846670 25 C 3.984066 9.734890 7.056297 6.340606 6.278204 26 C 4.669519 10.803771 8.406159 7.283019 7.187343 27 C 6.044477 11.975342 9.418766 8.619476 8.515879 28 C 6.747294 12.183396 9.274122 9.108669 9.022126 29 C 6.300292 11.252820 8.073988 8.381676 8.323723 30 C 4.995343 10.001202 6.874161 7.001873 6.960206 31 C 8.169615 13.489639 10.517249 10.531445 10.437390 32 H 8.280940 5.347731 5.182918 5.584500 6.052029 33 H 5.068599 5.662884 5.460776 2.690621 3.348769 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024672 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368008 3.642864 37 H 2.415969 9.137260 7.649908 5.191853 5.069030 38 H 4.378090 10.835361 8.786187 7.124110 7.015231 39 H 6.728629 12.826702 10.440969 9.400147 9.280519 40 H 7.132650 11.610356 8.207750 9.011881 8.966825 41 H 4.947327 9.335860 5.936799 6.572644 6.563650 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033138 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441607 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852586 4.620137 12.010648 16 C 4.125922 3.704904 3.434648 5.553263 12.861414 17 C 4.734511 4.266387 4.385355 6.594225 13.649163 18 C 5.438493 4.452883 4.868293 6.833473 13.621773 19 C 5.489443 3.987368 4.445072 6.121518 12.858650 20 C 4.917706 3.302698 3.456259 5.022378 12.071721 21 C 5.696988 4.538539 3.751297 2.372850 9.903988 22 C 6.707536 5.798043 4.855352 1.337537 8.877873 23 C 8.487393 7.959845 6.845619 2.299155 7.750713 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299959 10.457692 9.470570 3.707681 4.818551 27 C 12.611919 11.669997 10.732545 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127143 10.815408 10.104212 4.203850 3.501968 30 C 10.759375 9.499825 8.756136 2.822589 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581974 5.760326 13.091451 35 H 6.242830 5.345090 5.871980 7.749685 14.279353 36 H 6.176486 4.662788 4.143224 2.547910 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686683 38 H 11.165206 10.529782 9.450570 4.062805 5.616180 39 H 13.422021 12.580603 11.592812 5.805942 3.478751 40 H 12.606880 11.147329 10.546470 4.840096 3.483368 41 H 10.142601 8.740610 8.105173 2.458454 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964196 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813089 7.231809 5.651257 4.719029 5.815513 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002074 26 C 11.461010 10.047422 8.136068 7.274068 8.207303 27 C 12.716319 11.365990 9.369630 8.529812 9.398740 28 C 12.955045 11.788192 9.628092 8.811058 9.549137 29 C 11.975865 10.968646 8.711503 7.909242 8.541218 30 C 10.638026 9.598367 7.372887 6.539485 7.214839 31 C 14.323208 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075989 2.843494 3.317130 3.999215 34 H 4.266343 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662629 37 H 9.656445 7.964419 6.560899 5.662737 6.774210 38 H 11.453040 9.893895 8.174735 7.318421 8.343822 39 H 13.594593 12.159157 10.247228 9.414889 10.327644 40 H 12.347307 11.495630 9.162491 8.401533 8.912027 41 H 9.913346 9.037564 6.737301 5.927982 6.480449 42 H 3.737488 3.331877 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599113 8.193989 7.753769 6.631123 24 C 6.516883 7.602628 7.966541 7.359497 6.275646 25 C 7.817182 8.813710 9.057127 8.390306 7.384470 26 C 8.932682 9.965322 10.302336 9.705126 8.691415 27 C 10.153930 11.123613 11.369506 10.729141 9.772009 28 C 10.391219 11.259808 11.335116 10.601961 9.725824 29 C 9.455912 10.260502 10.221278 9.417128 8.582262 30 C 8.134835 8.996852 9.025958 8.239252 7.335584 31 C 11.748574 12.569062 12.582931 11.830866 11.007344 32 H 4.706571 4.813954 5.007570 4.962008 4.780688 33 H 4.037976 5.137484 6.063687 6.005123 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259832 8.457344 9.130675 8.761680 7.655358 38 H 8.973291 10.074129 10.549228 10.039863 8.983858 39 H 11.031496 12.025092 12.331246 11.733318 10.765461 40 H 9.872058 10.579127 10.399862 9.532362 8.788155 41 H 7.472524 8.266575 8.182500 7.322504 6.456857 42 H 4.063707 5.012011 5.101030 4.183377 2.937909 43 H 4.395573 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011415 4.719849 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202868 4.253500 2.785637 29 C 6.454685 5.534326 4.955937 3.747019 2.414340 30 C 5.092269 4.153500 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319031 6.721280 7.304545 8.753985 34 H 3.869497 4.581445 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126264 8.866189 9.894420 36 H 1.080597 2.085192 4.450154 3.861634 4.914792 37 H 4.829346 3.479496 1.077151 2.227080 2.930858 38 H 6.192243 4.832317 2.704943 2.735573 2.158525 39 H 8.138345 6.859896 5.045625 4.640086 3.394282 40 H 6.933623 6.173887 5.897974 4.612335 3.394990 41 H 4.460960 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482146 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434497 13.670147 13.854998 12.829418 11.508826 33 H 9.625377 10.974695 11.514453 10.804053 9.431874 34 H 8.922468 10.199188 10.576860 9.754739 8.413746 35 H 11.135120 12.155752 12.068020 10.938082 9.798277 36 H 6.238320 7.306448 7.293366 6.203424 4.908000 37 H 2.876397 4.206577 5.251154 5.289076 4.302198 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292292 9.440332 9.551288 8.536399 7.252269 43 H 7.806094 9.058925 9.422073 8.615458 7.289873 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961156 4.989875 3.570840 0.000000 35 H 13.271840 5.609245 7.027142 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506866 5.821172 37 H 6.581521 10.688773 7.349305 6.961829 10.046826 38 H 4.567918 12.460973 9.366752 8.833843 11.410866 39 H 2.664446 14.569353 11.702451 11.008856 13.118421 40 H 2.667201 13.146635 11.418666 10.270999 11.058521 41 H 4.585073 10.736515 8.980973 7.865107 8.942078 42 H 10.873265 4.576695 3.828176 4.524068 6.135251 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590576 2.205557 0.000000 39 H 8.304423 4.648919 2.447808 0.000000 40 H 6.525620 6.310322 4.944784 4.290253 0.000000 41 H 4.099293 4.782057 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459107 10.369265 8.874963 43 H 3.380085 6.114650 7.755309 9.875838 9.147315 41 42 43 41 H 0.000000 42 H 6.515691 0.000000 43 H 6.775989 1.779838 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): 0.3357449 0.0584791 0.0557241 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 2822.9052185763 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 = 2822.8700009025 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2683. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1896 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1489. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3455 227. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000540 -0.000000162 -0.000000337 2 9 -0.000001620 0.000001477 0.000000674 3 9 0.000000230 -0.000000028 0.000000049 4 8 -0.000001103 -0.000000013 -0.000000379 5 1 -0.000001137 0.000000341 -0.000000137 6 7 -0.000002019 -0.000000265 -0.000000897 7 7 -0.000001085 -0.000000348 -0.000000684 8 7 -0.000001088 -0.000000441 -0.000000720 9 7 0.000000560 -0.000000159 0.000000075 10 7 0.000003097 -0.000000309 0.000000871 11 6 -0.000001512 -0.000000238 -0.000000770 12 6 -0.000001701 -0.000000355 -0.000000981 13 6 -0.000000604 -0.000000516 -0.000000684 14 6 -0.000000529 -0.000000102 -0.000000225 15 6 -0.000000658 0.000000456 0.000000061 16 6 -0.000001164 0.000000715 0.000000201 17 6 -0.000001181 0.000001010 0.000000471 18 6 -0.000000682 0.000001141 0.000000696 19 6 -0.000000153 0.000000680 0.000000612 20 6 -0.000000217 0.000000404 0.000000193 21 6 -0.000000049 -0.000000126 -0.000000082 22 6 0.000000078 -0.000000053 -0.000000092 23 6 0.000000020 -0.000000141 -0.000000095 24 6 0.000000520 -0.000000186 0.000000026 25 6 0.000001115 -0.000000218 0.000000243 26 6 0.000001115 -0.000000259 0.000000168 27 6 0.000001648 -0.000000300 0.000000337 28 6 0.000002136 -0.000000253 0.000000552 29 6 0.000002120 -0.000000208 0.000000579 30 6 0.000001611 -0.000000167 0.000000456 31 6 0.000002683 -0.000000301 0.000000705 32 1 -0.000001664 -0.000000162 -0.000000739 33 1 -0.000001860 -0.000000389 -0.000001004 34 1 -0.000001487 0.000000750 0.000000099 35 1 -0.000000732 0.000001424 0.000000940 36 1 0.000000364 -0.000000130 0.000000012 37 1 -0.000000110 -0.000000191 -0.000000193 38 1 0.000000734 -0.000000300 0.000000006 39 1 0.000001639 -0.000000341 0.000000300 40 1 0.000002525 -0.000000183 0.000000767 41 1 0.000001594 -0.000000132 0.000000469 42 1 -0.000000222 -0.000000640 -0.000000621 43 1 -0.000000675 -0.000000781 -0.000000925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003097 RMS 0.000000888 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 0.000000020 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 52 DE= 9.09D-13 DEPred=-6.44D-12 R=-1.41D-01 Trust test=-1.41D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00101 0.00505 0.00599 0.00799 0.01136 Eigenvalues --- 0.01207 0.01282 0.01532 0.01627 0.01841 Eigenvalues --- 0.01864 0.01893 0.01933 0.02079 0.02119 Eigenvalues --- 0.02121 0.02156 0.02182 0.02188 0.02223 Eigenvalues --- 0.02227 0.02237 0.02254 0.02260 0.02300 Eigenvalues --- 0.02315 0.02359 0.02455 0.02497 0.02522 Eigenvalues --- 0.02608 0.03431 0.03787 0.04742 0.05336 Eigenvalues --- 0.05570 0.06442 0.06877 0.07024 0.07638 Eigenvalues --- 0.07903 0.08207 0.09275 0.12263 0.12819 Eigenvalues --- 0.15429 0.15853 0.15926 0.15970 0.15998 Eigenvalues --- 0.16003 0.16006 0.16018 0.16120 0.16154 Eigenvalues --- 0.16310 0.17657 0.19815 0.21770 0.22058 Eigenvalues --- 0.22688 0.23000 0.23471 0.23606 0.23715 Eigenvalues --- 0.23970 0.24373 0.24737 0.24913 0.24999 Eigenvalues --- 0.25272 0.25459 0.25844 0.26070 0.26674 Eigenvalues --- 0.28014 0.29456 0.32904 0.33742 0.34834 Eigenvalues --- 0.34913 0.35433 0.35496 0.35803 0.35865 Eigenvalues --- 0.35878 0.35925 0.35954 0.36120 0.36209 Eigenvalues --- 0.36338 0.36454 0.36903 0.38609 0.40812 Eigenvalues --- 0.41080 0.41424 0.42186 0.42426 0.42981 Eigenvalues --- 0.43790 0.45190 0.45310 0.46218 0.46535 Eigenvalues --- 0.46737 0.47245 0.47347 0.47845 0.49687 Eigenvalues --- 0.50311 0.52158 0.52380 0.52683 0.53649 Eigenvalues --- 0.53868 0.54674 0.55633 0.56391 0.57044 Eigenvalues --- 0.60792 0.67071 1.28896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-8.13036662D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00759423D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.01181 A46 1.96723 -0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 -0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93627 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89022 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 0.00000 0.00000 0.00000 0.00000 0.09162 D46 -3.03115 0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97014 0.00000 0.00000 0.00000 0.00000 -1.97014 D48 1.19028 0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21914 0.00000 0.00000 0.00000 0.00000 2.21914 D50 -0.90362 0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D54 3.04243 0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 -0.00000 0.00000 -0.00000 -0.00000 0.04918 D56 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 -0.00000 -0.00000 -3.00152 D58 0.08644 -0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00001 0.00001 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07508 0.00000 0.00000 0.00006 0.00006 -3.07502 D80 0.06706 0.00000 0.00000 0.00006 0.00006 0.06712 D81 0.07810 0.00000 0.00000 0.00006 0.00006 0.07816 D82 -3.06294 0.00000 0.00000 0.00006 0.00006 -3.06288 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00001 0.00001 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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=-7.872921D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233470 5.334818 7.763214 2 9 0 -0.209881 7.357466 1.458845 3 9 0 3.035398 10.100011 4.839444 4 8 0 2.786674 5.893093 5.091416 5 1 0 1.841213 5.708170 5.039598 6 7 0 4.846987 6.242486 1.499958 7 7 0 4.806166 8.242546 2.548196 8 7 0 4.711675 7.233156 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159766 9.190521 15.909508 11 6 0 4.889054 7.595863 1.403999 12 6 0 4.725127 6.052916 2.797279 13 6 0 4.466993 7.506986 4.832559 14 6 0 2.978496 7.285975 5.179771 15 6 0 2.077014 8.054428 4.163792 16 6 0 1.283489 7.344931 3.263291 17 6 0 0.549887 8.050026 2.326600 18 6 0 0.525050 9.443466 2.307308 19 6 0 1.348624 10.127441 3.174048 20 6 0 2.124195 9.440051 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252294 7.097362 7.625952 23 6 0 1.777277 5.495467 9.377436 24 6 0 1.657971 6.836585 9.749516 25 6 0 1.270648 7.320233 11.080424 26 6 0 1.068399 6.441365 12.147569 27 6 0 0.700315 6.918352 13.391495 28 6 0 0.530013 8.292024 13.583792 29 6 0 0.732245 9.179786 12.523067 30 6 0 1.099785 8.692671 11.283586 31 6 0 0.149371 8.788415 14.867563 32 1 0 4.989788 8.118155 0.467344 33 1 0 4.646968 5.111122 3.311736 34 1 0 1.269192 6.266407 3.229061 35 1 0 -0.182930 9.937139 1.649703 36 1 0 2.643806 8.886337 6.628801 37 1 0 1.608231 4.622607 9.985542 38 1 0 1.201764 5.377086 12.017795 39 1 0 0.545721 6.235933 14.214100 40 1 0 0.599879 10.240731 12.676266 41 1 0 1.258044 9.368506 10.456527 42 1 0 4.749552 8.536195 5.018571 43 1 0 5.061615 6.838366 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221791 0.000000 5 H 2.776930 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178492 5.414289 4.155181 4.674315 7 N 6.501543 5.208721 3.440292 4.008272 4.628292 8 N 5.331054 5.307459 3.603093 2.867535 3.621907 9 N 2.596334 7.620942 4.733369 4.191211 4.231712 10 N 9.325027 14.566545 11.557792 11.686987 11.588167 11 C 7.252866 5.104799 4.637789 4.573453 5.105908 12 C 5.602190 5.277079 4.837831 3.007692 3.669306 13 C 4.277345 5.768661 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515464 16 C 5.019196 2.342292 3.625453 2.776588 2.478974 17 C 6.305837 1.345320 4.085901 4.159301 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807577 2.859252 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964467 23 C 1.685121 8.373764 6.586203 4.421195 4.343520 24 C 2.555758 8.514424 6.054426 4.884879 4.846671 25 C 3.984066 9.734892 7.056298 6.340606 6.278205 26 C 4.669518 10.803798 8.406156 7.283019 7.187354 27 C 6.044476 11.975366 9.418765 8.619476 8.515889 28 C 6.747292 12.183397 9.274125 9.108668 9.022127 29 C 6.300291 11.252798 8.073995 8.381675 8.323715 30 C 4.995342 10.001177 6.874167 7.001872 6.960197 31 C 8.169613 13.489640 10.517253 10.531444 10.437391 32 H 8.280940 5.347735 5.182919 5.584501 6.052029 33 H 5.068597 5.662884 5.460776 2.690620 3.348766 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642865 37 H 2.415970 9.137262 7.649909 5.191853 5.069033 38 H 4.378089 10.835408 8.786180 7.124109 7.015250 39 H 6.728628 12.826741 10.440966 9.400148 9.280534 40 H 7.132649 11.610317 8.207761 9.011880 8.966811 41 H 4.947326 9.335811 5.936810 6.572642 6.563632 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633476 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441610 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584632 2.423717 1.438460 4.693080 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248752 3.177075 2.852587 4.620137 12.010650 16 C 4.125924 3.704906 3.434648 5.553263 12.861415 17 C 4.734513 4.266390 4.385356 6.594225 13.649165 18 C 5.438495 4.452885 4.868294 6.833473 13.621776 19 C 5.489444 3.987370 4.445073 6.121518 12.858654 20 C 4.917707 3.302699 3.456259 5.022378 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299156 7.750710 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299951 10.457682 9.470557 3.707679 4.818551 27 C 12.611912 11.669988 10.732534 4.845832 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127150 10.815420 10.104224 4.203852 3.501967 30 C 10.759382 9.499837 8.756149 2.822592 4.820111 31 C 14.395910 13.181446 12.400902 6.441988 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313439 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973787 4.108393 3.581974 5.760326 13.091451 35 H 6.242832 5.345093 5.871981 7.749685 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699694 37 H 9.225979 8.868194 7.698532 3.331277 7.686678 38 H 11.165189 10.529761 9.450545 4.062801 5.616181 39 H 13.422009 12.580588 11.592795 5.805941 3.478751 40 H 12.606893 11.147349 10.546489 4.840099 3.483368 41 H 10.142615 8.740632 8.105197 2.458459 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922920 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242962 3.201160 1.544353 0.000000 15 C 3.966650 3.589695 2.541444 1.560577 0.000000 16 C 4.064485 3.705583 3.552966 2.559184 1.394264 17 C 4.459353 4.652163 4.681714 3.823938 2.389019 18 C 4.824328 5.420014 5.066139 4.350311 2.790081 19 C 4.698575 5.305138 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506033 1.469752 2.417961 22 C 6.775966 5.524659 3.588276 2.558660 3.596282 23 C 8.813088 7.231808 5.651255 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461002 10.047411 8.136052 7.274066 8.207311 27 C 12.716313 11.365980 9.369617 8.529810 9.398748 28 C 12.955047 11.788191 9.628092 8.811059 9.549139 29 C 11.975874 10.968655 8.711516 7.909245 8.541213 30 C 10.638035 9.598376 7.372902 6.539488 7.214832 31 C 14.323210 13.195161 10.999329 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141975 1.075989 2.843494 3.317129 3.999214 34 H 4.266346 3.489342 3.786314 2.786846 2.173320 35 H 5.591688 6.363423 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656446 7.964419 6.560899 5.662737 6.774210 38 H 11.453023 9.893874 8.174705 7.318415 8.343835 39 H 13.594581 12.159142 10.247207 9.414885 10.327655 40 H 12.347322 11.495645 9.162514 8.401537 8.912018 41 H 9.913363 9.037582 6.737331 5.927988 6.480434 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647025 6.064284 5.460535 4.269864 23 C 6.406803 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817183 8.813712 9.057129 8.390308 7.384472 26 C 8.932698 9.965343 10.302357 9.705140 8.691422 27 C 10.153944 11.123633 11.369525 10.729155 9.772016 28 C 10.391220 11.259810 11.335119 10.601964 9.725826 29 C 9.455899 10.260485 10.221262 9.417119 8.582259 30 C 8.134820 8.996832 9.025939 8.239241 7.335579 31 C 11.748575 12.569064 12.582934 11.830870 11.007347 32 H 4.706575 4.813958 5.007574 4.962011 4.780690 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857246 4.845082 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973318 10.074165 10.549262 10.039885 8.983868 39 H 11.031518 12.025124 12.331276 11.733338 10.765471 40 H 9.872036 10.579096 10.399832 9.532345 8.788148 41 H 7.472493 8.266534 8.182461 7.322478 6.456846 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395574 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011411 4.719847 3.011787 2.500889 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397390 6.315799 5.202866 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092274 4.153502 3.783453 2.471842 1.397876 31 C 8.775264 7.728058 6.605685 5.681542 4.213698 32 H 6.491697 7.731854 9.827943 9.944956 11.274136 33 H 4.645834 5.319029 6.721277 7.304542 8.753983 34 H 3.869496 4.581444 6.217317 6.556874 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450153 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192237 4.832313 2.704944 2.735571 2.158525 39 H 8.138341 6.859894 5.045625 4.640085 3.394282 40 H 6.933629 6.173890 5.897971 4.612335 3.394989 41 H 4.460968 3.762816 4.053944 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901558 7.094180 43 H 2.826470 3.561694 5.291476 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434491 13.670142 13.855000 12.829427 11.508835 33 H 9.625364 10.974684 11.514451 10.804060 9.431882 34 H 8.922484 10.199202 10.576860 9.754725 8.413729 35 H 11.135145 12.155775 12.068023 10.938061 9.798254 36 H 6.238316 7.306446 7.293368 6.203431 4.908007 37 H 2.876397 4.206575 5.251149 5.289070 4.302192 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292274 9.440317 9.551290 8.536418 7.252289 43 H 7.806070 9.058905 9.422072 8.615477 7.289895 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961157 4.989878 3.570840 0.000000 35 H 13.271843 5.609250 7.027142 4.251741 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821172 37 H 6.581516 10.688774 7.349304 6.961830 10.046827 38 H 4.567919 12.460959 9.366730 8.833872 11.410907 39 H 2.664446 14.569344 11.702434 11.008879 13.118458 40 H 2.667201 13.146650 11.418679 10.270975 11.058483 41 H 4.585073 10.736530 8.980989 7.865076 8.942031 42 H 10.873267 4.576695 3.828176 4.524068 6.135251 43 H 10.797531 5.146774 2.781332 4.432927 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590568 2.205562 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525631 6.310315 4.944784 4.290253 0.000000 41 H 4.099306 4.782051 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459072 10.369240 8.874994 43 H 3.380085 6.114650 7.755266 9.875806 9.147347 41 42 43 41 H 0.000000 42 H 6.515730 0.000000 43 H 6.776030 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051386512 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 = 2822.8699209796 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3043. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2047 1763. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3043. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2004 739. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000486 -0.000000126 -0.000000293 2 9 -0.000001648 0.000001443 0.000000650 3 9 0.000000292 -0.000000014 0.000000097 4 8 -0.000001078 0.000000071 -0.000000394 5 1 -0.000001186 0.000000319 -0.000000125 6 7 -0.000002024 -0.000000239 -0.000000917 7 7 -0.000001013 -0.000000333 -0.000000658 8 7 -0.000001110 -0.000000386 -0.000000784 9 7 0.000000561 -0.000000143 0.000000123 10 7 0.000003097 -0.000000323 0.000000841 11 6 -0.000001570 -0.000000285 -0.000000750 12 6 -0.000001655 -0.000000379 -0.000000952 13 6 -0.000000611 -0.000000498 -0.000000704 14 6 -0.000000629 -0.000000084 -0.000000318 15 6 -0.000000640 0.000000327 0.000000057 16 6 -0.000001078 0.000000727 0.000000273 17 6 -0.000001126 0.000001165 0.000000539 18 6 -0.000000716 0.000001079 0.000000689 19 6 -0.000000276 0.000000769 0.000000466 20 6 -0.000000222 0.000000261 0.000000248 21 6 -0.000000045 -0.000000065 -0.000000060 22 6 0.000000013 -0.000000149 -0.000000097 23 6 -0.000000003 -0.000000188 -0.000000131 24 6 0.000000619 -0.000000163 0.000000007 25 6 0.000001078 -0.000000222 0.000000215 26 6 0.000001108 -0.000000270 0.000000196 27 6 0.000001609 -0.000000330 0.000000312 28 6 0.000002124 -0.000000251 0.000000577 29 6 0.000002160 -0.000000201 0.000000594 30 6 0.000001616 -0.000000154 0.000000434 31 6 0.000002694 -0.000000279 0.000000738 32 1 -0.000001667 -0.000000162 -0.000000736 33 1 -0.000001843 -0.000000395 -0.000001022 34 1 -0.000001484 0.000000743 0.000000089 35 1 -0.000000689 0.000001415 0.000000969 36 1 0.000000346 -0.000000135 0.000000015 37 1 -0.000000114 -0.000000172 -0.000000213 38 1 0.000000705 -0.000000289 0.000000011 39 1 0.000001627 -0.000000345 0.000000298 40 1 0.000002539 -0.000000167 0.000000772 41 1 0.000001623 -0.000000129 0.000000480 42 1 -0.000000232 -0.000000640 -0.000000625 43 1 -0.000000665 -0.000000800 -0.000000912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003097 RMS 0.000000888 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 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 53 DE= -3.37D-11 DEPred=-7.87D-12 R= 4.27D+00 Trust test= 4.27D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00508 0.00603 0.00786 0.01139 Eigenvalues --- 0.01210 0.01287 0.01530 0.01628 0.01841 Eigenvalues --- 0.01859 0.01887 0.01940 0.02078 0.02119 Eigenvalues --- 0.02121 0.02151 0.02182 0.02188 0.02223 Eigenvalues --- 0.02228 0.02236 0.02254 0.02260 0.02293 Eigenvalues --- 0.02314 0.02360 0.02455 0.02497 0.02522 Eigenvalues --- 0.02608 0.03433 0.03789 0.04718 0.05336 Eigenvalues --- 0.05570 0.06440 0.06872 0.07017 0.07636 Eigenvalues --- 0.07897 0.08203 0.09274 0.12257 0.12819 Eigenvalues --- 0.15427 0.15844 0.15925 0.15971 0.15998 Eigenvalues --- 0.16003 0.16006 0.16018 0.16121 0.16153 Eigenvalues --- 0.16309 0.17651 0.19817 0.21771 0.22059 Eigenvalues --- 0.22668 0.23000 0.23477 0.23600 0.23703 Eigenvalues --- 0.23970 0.24373 0.24727 0.24909 0.24999 Eigenvalues --- 0.25279 0.25454 0.25844 0.26081 0.26677 Eigenvalues --- 0.28015 0.29476 0.32889 0.33722 0.34827 Eigenvalues --- 0.34914 0.35435 0.35493 0.35802 0.35866 Eigenvalues --- 0.35878 0.35926 0.35954 0.36119 0.36210 Eigenvalues --- 0.36339 0.36452 0.36909 0.38578 0.40806 Eigenvalues --- 0.41098 0.41441 0.42186 0.42429 0.42981 Eigenvalues --- 0.43787 0.45189 0.45311 0.46218 0.46549 Eigenvalues --- 0.46735 0.47245 0.47346 0.47844 0.49699 Eigenvalues --- 0.50315 0.52173 0.52372 0.52686 0.53651 Eigenvalues --- 0.53842 0.54683 0.55654 0.56400 0.57042 Eigenvalues --- 0.60796 0.67051 1.28897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-9.63671506D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00014485D-03 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 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 -0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00001 0.00001 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 -0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 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0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 0.00000 0.00000 -2.93627 D33 -2.99295 -0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 -0.00000 0.00000 0.00000 0.00000 -0.89022 D37 -2.98596 0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 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-0.00007 0.06705 D81 0.07816 -0.00000 0.00000 -0.00007 -0.00007 0.07809 D82 -3.06288 -0.00000 0.00000 -0.00007 -0.00007 -3.06295 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00001 -0.00001 0.00894 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00001 -0.00001 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14052 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00001 0.00001 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.012333D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233491 5.334818 7.763218 2 9 0 -0.209882 7.357434 1.458849 3 9 0 3.035374 10.100014 4.839440 4 8 0 2.786689 5.893094 5.091418 5 1 0 1.841230 5.708163 5.039604 6 7 0 4.846994 6.242501 1.499958 7 7 0 4.806155 8.242562 2.548193 8 7 0 4.711677 7.233172 3.441760 9 7 0 1.918375 7.707936 8.768187 10 7 0 -0.159770 9.190526 15.909504 11 6 0 4.889047 7.595878 1.403996 12 6 0 4.725140 6.052932 2.797279 13 6 0 4.466993 7.507001 4.832557 14 6 0 2.978498 7.285977 5.179772 15 6 0 2.077009 8.054420 4.163792 16 6 0 1.283489 7.344915 3.263293 17 6 0 0.549880 8.050002 2.326602 18 6 0 0.525030 9.443441 2.307308 19 6 0 1.348598 10.127425 3.174046 20 6 0 2.124177 9.440044 4.058438 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252301 7.097362 7.625954 23 6 0 1.777295 5.495466 9.377440 24 6 0 1.657978 6.836583 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068330 6.441360 12.147551 27 6 0 0.700244 6.918348 13.391476 28 6 0 0.530012 8.292026 13.583790 29 6 0 0.732316 9.179793 12.523084 30 6 0 1.099858 8.692677 11.283604 31 6 0 0.149368 8.788419 14.867561 32 1 0 4.989774 8.118170 0.467341 33 1 0 4.646991 5.111137 3.311737 34 1 0 1.269202 6.266391 3.229064 35 1 0 -0.182956 9.937107 1.649702 36 1 0 2.643796 8.886339 6.628799 37 1 0 1.608260 4.622604 9.985547 38 1 0 1.201634 5.377074 12.017764 39 1 0 0.545592 6.235925 14.214067 40 1 0 0.600005 10.240743 12.676296 41 1 0 1.258172 9.368515 10.456559 42 1 0 4.749543 8.536213 5.018568 43 1 0 5.061622 6.838387 5.451945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847096 5.178491 5.414288 4.155182 4.674316 7 N 6.501543 5.208719 3.440291 4.008272 4.628293 8 N 5.331055 5.307459 3.603093 2.867535 3.621908 9 N 2.596334 7.620941 4.733368 4.191211 4.231711 10 N 9.325029 14.566543 11.557787 11.686987 11.588166 11 C 7.252867 5.104797 4.637787 4.573452 5.105908 12 C 5.602192 5.277079 4.837830 3.007693 3.669308 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835112 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515464 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305836 1.345320 4.085900 4.159300 3.809485 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753241 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170585 2.856519 2.964466 23 C 1.685121 8.373761 6.586203 4.421195 4.343518 24 C 2.555758 8.514422 6.054425 4.884880 4.846670 25 C 3.984066 9.734889 7.056297 6.340606 6.278204 26 C 4.669520 10.803767 8.406159 7.283019 7.187341 27 C 6.044477 11.975338 9.418767 8.619476 8.515878 28 C 6.747294 12.183395 9.274121 9.108669 9.022126 29 C 6.300292 11.252823 8.073987 8.381676 8.323724 30 C 4.995343 10.001205 6.874160 7.001873 6.960208 31 C 8.169615 13.489638 10.517249 10.531445 10.437390 32 H 8.280940 5.347732 5.182917 5.584500 6.052029 33 H 5.068599 5.662885 5.460776 2.690622 3.348770 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024672 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368008 3.642864 37 H 2.415969 9.137259 7.649908 5.191853 5.069030 38 H 4.378091 10.835354 8.786188 7.124110 7.015228 39 H 6.728629 12.826695 10.440970 9.400147 9.280517 40 H 7.132650 11.610361 8.207749 9.011881 8.966827 41 H 4.947327 9.335867 5.936798 6.572644 6.563653 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949814 6.633475 3.888323 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033138 0.000000 10 N 15.536846 14.285786 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441607 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423717 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852586 4.620137 12.010648 16 C 4.125922 3.704904 3.434648 5.553262 12.861413 17 C 4.734511 4.266388 4.385355 6.594225 13.649162 18 C 5.438493 4.452884 4.868294 6.833472 13.621771 19 C 5.489443 3.987368 4.445072 6.121518 12.858649 20 C 4.917706 3.302697 3.456259 5.022378 12.071721 21 C 5.696988 4.538539 3.751297 2.372850 9.903988 22 C 6.707536 5.798043 4.855352 1.337537 8.877873 23 C 8.487393 7.959846 6.845619 2.299155 7.750713 24 C 8.864423 7.984164 7.019271 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299960 10.457694 9.470572 3.707681 4.818551 27 C 12.611920 11.669998 10.732547 4.845833 3.498983 28 C 12.994456 11.835212 11.021264 5.045667 2.586899 29 C 12.127142 10.815406 10.104211 4.203850 3.501968 30 C 10.759374 9.499823 8.756135 2.822589 4.820111 31 C 14.395909 13.181443 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860351 16.313435 33 H 2.145351 3.227097 2.126999 6.630351 14.087232 34 H 3.973786 4.108391 3.581974 5.760326 13.091451 35 H 6.242831 5.345091 5.871981 7.749685 14.279351 36 H 6.176486 4.662788 4.143224 2.547910 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686684 38 H 11.165208 10.529785 9.450573 4.062806 5.616180 39 H 13.422023 12.580605 11.592815 5.805942 3.478751 40 H 12.606878 11.147326 10.546467 4.840095 3.483368 41 H 10.142599 8.740607 8.105170 2.458453 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964196 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652163 4.681713 3.823938 2.389019 18 C 4.824325 5.420014 5.066139 4.350311 2.790081 19 C 4.698573 5.305138 4.397917 3.841007 2.409882 20 C 4.253412 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524660 3.588276 2.558660 3.596282 23 C 8.813089 7.231810 5.651257 4.719029 5.815513 24 C 8.981318 7.639059 5.702326 4.777898 5.732281 25 C 10.334507 9.063666 7.020493 6.142932 7.002074 26 C 11.461011 10.047424 8.136071 7.274069 8.207302 27 C 12.716320 11.365991 9.369632 8.529812 9.398739 28 C 12.955045 11.788192 9.628092 8.811058 9.549137 29 C 11.975864 10.968645 8.711500 7.909242 8.541219 30 C 10.638025 9.598366 7.372885 6.539485 7.214839 31 C 14.323208 13.195161 10.999328 10.203654 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141975 1.075989 2.843494 3.317130 3.999215 34 H 4.266344 3.489342 3.786314 2.786846 2.173320 35 H 5.591685 6.363423 6.136612 5.429979 3.869444 36 H 5.831381 5.200071 2.907422 2.184689 2.662629 37 H 9.656445 7.964419 6.560899 5.662736 6.774209 38 H 11.453042 9.893898 8.174739 7.318422 8.343820 39 H 13.594594 12.159160 10.247231 9.414889 10.327642 40 H 12.347304 11.495628 9.162487 8.401532 8.912029 41 H 9.913344 9.037562 6.737296 5.927982 6.480451 42 H 3.737488 3.331877 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647025 6.064284 5.460535 4.269864 23 C 6.406801 7.599113 8.193988 7.753768 6.631123 24 C 6.516883 7.602627 7.966540 7.359496 6.275646 25 C 7.817181 8.813710 9.057126 8.390305 7.384470 26 C 8.932679 9.965318 10.302333 9.705124 8.691414 27 C 10.153928 11.123610 11.369502 10.729139 9.772008 28 C 10.391218 11.259807 11.335115 10.601959 9.725823 29 C 9.455914 10.260504 10.221279 9.417129 8.582263 30 C 8.134837 8.996854 9.025960 8.239253 7.335585 31 C 11.748573 12.569062 12.582930 11.830865 11.007344 32 H 4.706572 4.813955 5.007571 4.962008 4.780688 33 H 4.037977 5.137484 6.063687 6.005123 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259832 8.457344 9.130674 8.761679 7.655358 38 H 8.973287 10.074123 10.549222 10.039860 8.983856 39 H 11.031492 12.025087 12.331241 11.733314 10.765459 40 H 9.872061 10.579131 10.399866 9.532364 8.788156 41 H 7.472528 8.266580 8.182505 7.322507 6.456859 42 H 4.063707 5.012011 5.101030 4.183377 2.937909 43 H 4.395573 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011415 4.719849 3.011788 2.500890 1.397179 27 C 7.205674 5.973457 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202869 4.253500 2.785637 29 C 6.454685 5.534326 4.955938 3.747019 2.414340 30 C 5.092269 4.153500 3.783456 2.471842 1.397876 31 C 8.775262 7.728058 6.605688 5.681543 4.213698 32 H 6.491695 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319031 6.721281 7.304545 8.753986 34 H 3.869497 4.581444 6.217315 6.556873 7.921770 35 H 5.999228 7.050546 9.126263 8.866188 9.894419 36 H 1.080597 2.085192 4.450154 3.861634 4.914792 37 H 4.829346 3.479496 1.077151 2.227080 2.930858 38 H 6.192244 4.832317 2.704943 2.735573 2.158525 39 H 8.138345 6.859896 5.045625 4.640086 3.394282 40 H 6.933622 6.173887 5.897975 4.612335 3.394990 41 H 4.460959 3.762812 4.053948 2.659028 2.141221 42 H 2.691026 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291479 5.482146 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434498 13.670147 13.854997 12.829417 11.508825 33 H 9.625379 10.974697 11.514454 10.804052 9.431873 34 H 8.922465 10.199186 10.576859 9.754741 8.413748 35 H 11.135116 12.155748 12.068018 10.938083 9.798279 36 H 6.238321 7.306448 7.293366 6.203423 4.907999 37 H 2.876397 4.206577 5.251155 5.289077 4.302199 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292295 9.440334 9.551288 8.536397 7.252266 43 H 7.806098 9.058928 9.422073 8.615455 7.289870 31 32 33 34 35 31 C 0.000000 32 H 15.206745 0.000000 33 H 12.933989 4.153353 0.000000 34 H 11.961156 4.989875 3.570841 0.000000 35 H 13.271839 5.609246 7.027143 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506866 5.821172 37 H 6.581522 10.688773 7.349305 6.961828 10.046825 38 H 4.567918 12.460975 9.366756 8.833838 11.410859 39 H 2.664446 14.569355 11.702454 11.008853 13.118414 40 H 2.667201 13.146633 11.418665 10.271002 11.058525 41 H 4.585073 10.736512 8.980971 7.865111 8.942084 42 H 10.873265 4.576695 3.828176 4.524068 6.135251 43 H 10.797531 5.146775 2.781331 4.432926 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590578 2.205556 0.000000 39 H 8.304423 4.648919 2.447808 0.000000 40 H 6.525619 6.310323 4.944784 4.290253 0.000000 41 H 4.099291 4.782058 4.286275 4.943659 2.474105 42 H 2.673874 7.060798 8.459112 10.369269 8.874958 43 H 3.380085 6.114650 7.755316 9.875843 9.147310 41 42 43 41 H 0.000000 42 H 6.515685 0.000000 43 H 6.775983 1.779838 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): 0.3357449 0.0584791 0.0557242 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 2822.9052224794 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 = 2822.8700048061 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000060 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1329. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1198 775. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1329. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2480 1690. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000549 -0.000000178 -0.000000354 2 9 -0.000001617 0.000001487 0.000000685 3 9 0.000000225 -0.000000021 0.000000051 4 8 -0.000001110 -0.000000016 -0.000000380 5 1 -0.000001130 0.000000342 -0.000000136 6 7 -0.000002031 -0.000000277 -0.000000881 7 7 -0.000001109 -0.000000341 -0.000000684 8 7 -0.000001075 -0.000000438 -0.000000699 9 7 0.000000553 -0.000000165 0.000000079 10 7 0.000003092 -0.000000307 0.000000876 11 6 -0.000001489 -0.000000244 -0.000000762 12 6 -0.000001706 -0.000000356 -0.000001016 13 6 -0.000000593 -0.000000512 -0.000000697 14 6 -0.000000507 -0.000000123 -0.000000215 15 6 -0.000000672 0.000000492 0.000000049 16 6 -0.000001174 0.000000705 0.000000201 17 6 -0.000001188 0.000000983 0.000000453 18 6 -0.000000681 0.000001151 0.000000696 19 6 -0.000000133 0.000000672 0.000000634 20 6 -0.000000224 0.000000409 0.000000180 21 6 -0.000000054 -0.000000125 -0.000000062 22 6 0.000000091 -0.000000032 -0.000000100 23 6 0.000000023 -0.000000131 -0.000000073 24 6 0.000000512 -0.000000189 0.000000007 25 6 0.000001118 -0.000000226 0.000000250 26 6 0.000001116 -0.000000255 0.000000170 27 6 0.000001654 -0.000000304 0.000000335 28 6 0.000002130 -0.000000245 0.000000559 29 6 0.000002117 -0.000000213 0.000000572 30 6 0.000001607 -0.000000159 0.000000465 31 6 0.000002694 -0.000000307 0.000000692 32 1 -0.000001665 -0.000000162 -0.000000736 33 1 -0.000001860 -0.000000387 -0.000001004 34 1 -0.000001483 0.000000752 0.000000100 35 1 -0.000000734 0.000001425 0.000000935 36 1 0.000000367 -0.000000135 0.000000008 37 1 -0.000000109 -0.000000190 -0.000000191 38 1 0.000000738 -0.000000300 0.000000006 39 1 0.000001641 -0.000000339 0.000000299 40 1 0.000002524 -0.000000185 0.000000767 41 1 0.000001591 -0.000000134 0.000000468 42 1 -0.000000222 -0.000000643 -0.000000620 43 1 -0.000000679 -0.000000778 -0.000000927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003092 RMS 0.000000888 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 0.000000026 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 54 DE= 2.50D-11 DEPred=-1.01D-11 R=-2.47D+00 Trust test=-2.47D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00101 0.00504 0.00599 0.00794 0.01135 Eigenvalues --- 0.01206 0.01281 0.01531 0.01627 0.01841 Eigenvalues --- 0.01865 0.01894 0.01931 0.02079 0.02119 Eigenvalues --- 0.02121 0.02155 0.02182 0.02188 0.02223 Eigenvalues --- 0.02227 0.02237 0.02254 0.02260 0.02300 Eigenvalues --- 0.02315 0.02360 0.02455 0.02497 0.02522 Eigenvalues --- 0.02608 0.03434 0.03786 0.04745 0.05338 Eigenvalues --- 0.05570 0.06442 0.06878 0.07024 0.07631 Eigenvalues --- 0.07903 0.08207 0.09276 0.12263 0.12820 Eigenvalues --- 0.15433 0.15849 0.15925 0.15970 0.15998 Eigenvalues --- 0.16003 0.16006 0.16018 0.16123 0.16155 Eigenvalues --- 0.16309 0.17668 0.19802 0.21758 0.22059 Eigenvalues --- 0.22682 0.23000 0.23468 0.23607 0.23718 Eigenvalues --- 0.23968 0.24375 0.24743 0.24911 0.24996 Eigenvalues --- 0.25279 0.25466 0.25846 0.26081 0.26695 Eigenvalues --- 0.28029 0.29471 0.32897 0.33742 0.34834 Eigenvalues --- 0.34911 0.35432 0.35497 0.35803 0.35865 Eigenvalues --- 0.35878 0.35925 0.35954 0.36120 0.36212 Eigenvalues --- 0.36338 0.36454 0.36901 0.38593 0.40815 Eigenvalues --- 0.41081 0.41425 0.42190 0.42435 0.42981 Eigenvalues --- 0.43786 0.45178 0.45295 0.46219 0.46537 Eigenvalues --- 0.46736 0.47246 0.47350 0.47860 0.49707 Eigenvalues --- 0.50321 0.52172 0.52387 0.52689 0.53661 Eigenvalues --- 0.53842 0.54677 0.55635 0.56414 0.57043 Eigenvalues --- 0.60801 0.67072 1.28893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.38227978D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01471834D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 -0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00001 -0.00001 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 0.00000 0.00000 -0.77749 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 -0.00000 0.00000 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0.00000 0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98141 -0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00001 0.00001 -3.12824 D78 0.00234 0.00000 0.00000 0.00001 0.00001 0.00234 D79 -3.07509 0.00000 0.00000 0.00007 0.00007 -3.07502 D80 0.06705 0.00000 0.00000 0.00007 0.00007 0.06712 D81 0.07809 0.00000 0.00000 0.00008 0.00008 0.07817 D82 -3.06295 0.00000 0.00000 0.00008 0.00008 -3.06287 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00894 0.00000 0.00000 0.00001 0.00001 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00001 0.00001 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00001 -0.00001 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.292241D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233467 5.334817 7.763213 2 9 0 -0.209881 7.357470 1.458845 3 9 0 3.035400 10.100011 4.839444 4 8 0 2.786672 5.893093 5.091415 5 1 0 1.841212 5.708171 5.039597 6 7 0 4.846987 6.242485 1.499958 7 7 0 4.806167 8.242545 2.548196 8 7 0 4.711675 7.233154 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159765 9.190521 15.909508 11 6 0 4.889055 7.595861 1.403999 12 6 0 4.725126 6.052914 2.797279 13 6 0 4.466993 7.506984 4.832559 14 6 0 2.978496 7.285974 5.179771 15 6 0 2.077015 8.054428 4.163792 16 6 0 1.283488 7.344932 3.263291 17 6 0 0.549887 8.050029 2.326601 18 6 0 0.525051 9.443468 2.307309 19 6 0 1.348626 10.127442 3.174049 20 6 0 2.124197 9.440051 4.058441 21 6 0 2.626816 7.812875 6.505994 22 6 0 2.252293 7.097361 7.625952 23 6 0 1.777275 5.495467 9.377436 24 6 0 1.657970 6.836585 9.749516 25 6 0 1.270648 7.320233 11.080424 26 6 0 1.068407 6.441366 12.147570 27 6 0 0.700323 6.918353 13.391497 28 6 0 0.530013 8.292024 13.583792 29 6 0 0.732237 9.179786 12.523065 30 6 0 1.099778 8.692671 11.283584 31 6 0 0.149371 8.788415 14.867563 32 1 0 4.989790 8.118153 0.467344 33 1 0 4.646966 5.111120 3.311736 34 1 0 1.269190 6.266408 3.229060 35 1 0 -0.182928 9.937143 1.649704 36 1 0 2.643807 8.886337 6.628801 37 1 0 1.608227 4.622607 9.985542 38 1 0 1.201778 5.377087 12.017798 39 1 0 0.545735 6.235934 14.214103 40 1 0 0.599865 10.240729 12.676263 41 1 0 1.258030 9.368505 10.456524 42 1 0 4.749553 8.536193 5.018571 43 1 0 5.061615 6.838363 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221791 0.000000 5 H 2.776930 4.443979 4.555700 0.964768 0.000000 6 N 6.847095 5.178493 5.414288 4.155181 4.674315 7 N 6.501543 5.208722 3.440292 4.008272 4.628292 8 N 5.331054 5.307460 3.603093 2.867535 3.621907 9 N 2.596334 7.620941 4.733369 4.191211 4.231712 10 N 9.325027 14.566545 11.557793 11.686987 11.588167 11 C 7.252867 5.104800 4.637789 4.573453 5.105908 12 C 5.602190 5.277079 4.837830 3.007692 3.669306 13 C 4.277345 5.768661 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515464 16 C 5.019196 2.342292 3.625453 2.776588 2.478973 17 C 6.305837 1.345320 4.085901 4.159301 3.809484 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807577 2.859252 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964467 23 C 1.685121 8.373764 6.586203 4.421195 4.343521 24 C 2.555758 8.514424 6.054426 4.884879 4.846672 25 C 3.984066 9.734892 7.056298 6.340606 6.278206 26 C 4.669518 10.803800 8.406156 7.283019 7.187356 27 C 6.044476 11.975369 9.418765 8.619476 8.515890 28 C 6.747292 12.183397 9.274125 9.108668 9.022128 29 C 6.300291 11.252795 8.073996 8.381675 8.323715 30 C 4.995342 10.001173 6.874168 7.001872 6.960197 31 C 8.169613 13.489640 10.517254 10.531444 10.437392 32 H 8.280941 5.347737 5.182919 5.584501 6.052029 33 H 5.068597 5.662884 5.460775 2.690619 3.348766 34 H 4.728238 2.551809 4.517670 2.431149 1.979112 35 H 8.024672 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642865 37 H 2.415970 9.137261 7.649909 5.191854 5.069033 38 H 4.378089 10.835413 8.786180 7.124109 7.015253 39 H 6.728628 12.826746 10.440966 9.400148 9.280536 40 H 7.132649 11.610311 8.207762 9.011880 8.966810 41 H 4.947326 9.335804 5.936812 6.572642 6.563630 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633476 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536847 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441610 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584632 2.423717 1.438460 4.693080 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248752 3.177075 2.852587 4.620137 12.010650 16 C 4.125924 3.704907 3.434649 5.553262 12.861415 17 C 4.734514 4.266390 4.385356 6.594225 13.649165 18 C 5.438496 4.452886 4.868294 6.833472 13.621776 19 C 5.489445 3.987370 4.445073 6.121518 12.858654 20 C 4.917707 3.302699 3.456259 5.022378 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299156 7.750710 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299950 10.457680 9.470556 3.707679 4.818551 27 C 12.611911 11.669987 10.732533 4.845832 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127151 10.815421 10.104225 4.203852 3.501967 30 C 10.759383 9.499839 8.756150 2.822592 4.820111 31 C 14.395910 13.181446 12.400902 6.441988 1.158837 32 H 2.145884 2.092639 3.115724 8.860353 16.313439 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973788 4.108393 3.581975 5.760326 13.091451 35 H 6.242833 5.345094 5.871982 7.749685 14.279355 36 H 6.176486 4.662789 4.143224 2.547911 9.699694 37 H 9.225980 8.868195 7.698532 3.331277 7.686677 38 H 11.165188 10.529759 9.450542 4.062801 5.616181 39 H 13.422008 12.580586 11.592792 5.805940 3.478751 40 H 12.606894 11.147351 10.546492 4.840100 3.483368 41 H 10.142617 8.740635 8.105200 2.458459 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922920 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242962 3.201160 1.544353 0.000000 15 C 3.966650 3.589695 2.541444 1.560577 0.000000 16 C 4.064485 3.705584 3.552966 2.559184 1.394264 17 C 4.459354 4.652164 4.681714 3.823938 2.389019 18 C 4.824329 5.420014 5.066139 4.350311 2.790081 19 C 4.698576 5.305138 4.397917 3.841007 2.409882 20 C 4.253415 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506033 1.469752 2.417961 22 C 6.775966 5.524659 3.588276 2.558660 3.596282 23 C 8.813088 7.231808 5.651255 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461001 10.047410 8.136050 7.274065 8.207312 27 C 12.716312 11.365979 9.369616 8.529809 9.398749 28 C 12.955047 11.788191 9.628092 8.811059 9.549139 29 C 11.975875 10.968656 8.711518 7.909246 8.541212 30 C 10.638036 9.598377 7.372904 6.539488 7.214831 31 C 14.323210 13.195161 10.999329 10.203656 10.900700 32 H 1.077153 3.124717 4.438687 5.190838 4.706596 33 H 3.141975 1.075989 2.843494 3.317128 3.999214 34 H 4.266347 3.489342 3.786315 2.786846 2.173320 35 H 5.591689 6.363424 6.136612 5.429979 3.869444 36 H 5.831382 5.200070 2.907422 2.184688 2.662629 37 H 9.656446 7.964419 6.560900 5.662737 6.774210 38 H 11.453021 9.893872 8.174701 7.318414 8.343836 39 H 13.594580 12.159140 10.247204 9.414885 10.327656 40 H 12.347324 11.495647 9.162517 8.401538 8.912016 41 H 9.913365 9.037584 6.737335 5.927989 6.480432 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673029 4.970433 4.253569 2.981752 22 C 4.475789 5.647024 6.064284 5.460535 4.269864 23 C 6.406803 7.599115 8.193990 7.753769 6.631124 24 C 6.516884 7.602629 7.966542 7.359497 6.275647 25 C 7.817183 8.813712 9.057129 8.390308 7.384472 26 C 8.932699 9.965345 10.302359 9.705141 8.691423 27 C 10.153946 11.123635 11.369527 10.729156 9.772017 28 C 10.391220 11.259809 11.335118 10.601963 9.725827 29 C 9.455897 10.260482 10.221259 9.417117 8.582259 30 C 8.134818 8.996829 9.025936 8.239239 7.335579 31 C 11.748575 12.569064 12.582934 11.830870 11.007348 32 H 4.706576 4.813960 5.007576 4.962012 4.780691 33 H 4.037976 5.137483 6.063687 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857246 4.845082 3.892704 2.680177 37 H 7.259833 8.457345 9.130675 8.761680 7.655359 38 H 8.973321 10.074169 10.549266 10.039887 8.983869 39 H 11.031521 12.025127 12.331279 11.733340 10.765472 40 H 9.872032 10.579091 10.399828 9.532342 8.788147 41 H 7.472489 8.266529 8.182456 7.322475 6.456844 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395574 5.620642 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011411 4.719847 3.011787 2.500889 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397390 6.315799 5.202866 4.253500 2.785636 29 C 6.454690 5.534328 4.955935 3.747019 2.414340 30 C 5.092274 4.153502 3.783453 2.471842 1.397876 31 C 8.775264 7.728058 6.605685 5.681542 4.213698 32 H 6.491697 7.731854 9.827943 9.944956 11.274136 33 H 4.645834 5.319029 6.721277 7.304542 8.753983 34 H 3.869496 4.581444 6.217316 6.556874 7.921771 35 H 5.999227 7.050546 9.126265 8.866190 9.894421 36 H 1.080597 2.085192 4.450153 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192236 4.832312 2.704944 2.735571 2.158525 39 H 8.138341 6.859893 5.045625 4.640085 3.394282 40 H 6.933630 6.173890 5.897971 4.612335 3.394989 41 H 4.460969 3.762817 4.053944 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901558 7.094180 43 H 2.826470 3.561694 5.291476 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434490 13.670141 13.855000 12.829428 11.508836 33 H 9.625363 10.974683 11.514451 10.804061 9.431883 34 H 8.922485 10.199204 10.576860 9.754723 8.413727 35 H 11.135147 12.155777 12.068022 10.938058 9.798250 36 H 6.238316 7.306445 7.293369 6.203432 4.908008 37 H 2.876397 4.206574 5.251149 5.289070 4.302192 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292271 9.440315 9.551290 8.536420 7.252291 43 H 7.806068 9.058902 9.422072 8.615479 7.289897 31 32 33 34 35 31 C 0.000000 32 H 15.206749 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989879 3.570840 0.000000 35 H 13.271843 5.609252 7.027142 4.251741 0.000000 36 H 8.608659 6.637566 5.409975 4.506865 5.821171 37 H 6.581516 10.688774 7.349304 6.961830 10.046827 38 H 4.567919 12.460957 9.366727 8.833875 11.410911 39 H 2.664446 14.569343 11.702432 11.008882 13.118461 40 H 2.667201 13.146652 11.418681 10.270972 11.058478 41 H 4.585073 10.736532 8.980991 7.865072 8.942024 42 H 10.873267 4.576695 3.828176 4.524069 6.135251 43 H 10.797531 5.146774 2.781332 4.432927 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590567 2.205562 0.000000 39 H 8.304417 4.648919 2.447809 0.000000 40 H 6.525632 6.310315 4.944784 4.290253 0.000000 41 H 4.099308 4.782050 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459068 10.369237 8.874998 43 H 3.380085 6.114650 7.755261 9.875802 9.147352 41 42 43 41 H 0.000000 42 H 6.515735 0.000000 43 H 6.776036 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051231000 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 = 2822.8699054293 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000067 0.000038 -0.000020 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3163 1079. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1115 476. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 Conv=0.95D-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 -0.000000482 -0.000000130 -0.000000301 2 9 -0.000001652 0.000001444 0.000000655 3 9 0.000000306 -0.000000002 0.000000112 4 8 -0.000001076 0.000000092 -0.000000398 5 1 -0.000001192 0.000000314 -0.000000120 6 7 -0.000002043 -0.000000241 -0.000000907 7 7 -0.000001016 -0.000000322 -0.000000652 8 7 -0.000001108 -0.000000370 -0.000000781 9 7 0.000000555 -0.000000146 0.000000140 10 7 0.000003093 -0.000000325 0.000000836 11 6 -0.000001558 -0.000000303 -0.000000738 12 6 -0.000001642 -0.000000389 -0.000000976 13 6 -0.000000602 -0.000000490 -0.000000722 14 6 -0.000000633 -0.000000101 -0.000000333 15 6 -0.000000650 0.000000326 0.000000043 16 6 -0.000001068 0.000000719 0.000000290 17 6 -0.000001118 0.000001180 0.000000541 18 6 -0.000000722 0.000001073 0.000000687 19 6 -0.000000290 0.000000782 0.000000447 20 6 -0.000000234 0.000000229 0.000000249 21 6 -0.000000049 -0.000000050 -0.000000036 22 6 0.000000009 -0.000000154 -0.000000104 23 6 -0.000000004 -0.000000190 -0.000000116 24 6 0.000000636 -0.000000160 -0.000000018 25 6 0.000001071 -0.000000231 0.000000215 26 6 0.000001106 -0.000000269 0.000000205 27 6 0.000001605 -0.000000348 0.000000301 28 6 0.000002116 -0.000000244 0.000000587 29 6 0.000002168 -0.000000201 0.000000584 30 6 0.000001614 -0.000000143 0.000000436 31 6 0.000002704 -0.000000273 0.000000746 32 1 -0.000001668 -0.000000161 -0.000000731 33 1 -0.000001839 -0.000000396 -0.000001027 34 1 -0.000001480 0.000000744 0.000000088 35 1 -0.000000680 0.000001413 0.000000972 36 1 0.000000345 -0.000000139 0.000000012 37 1 -0.000000115 -0.000000165 -0.000000217 38 1 0.000000702 -0.000000286 0.000000012 39 1 0.000001624 -0.000000345 0.000000298 40 1 0.000002541 -0.000000164 0.000000773 41 1 0.000001628 -0.000000130 0.000000482 42 1 -0.000000236 -0.000000643 -0.000000624 43 1 -0.000000666 -0.000000803 -0.000000911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003093 RMS 0.000000889 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 0.000000028 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 55 DE= 2.55D-11 DEPred=-1.29D-11 R=-1.97D+00 Trust test=-1.97D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00508 0.00603 0.00779 0.01139 Eigenvalues --- 0.01210 0.01288 0.01529 0.01628 0.01841 Eigenvalues --- 0.01858 0.01886 0.01940 0.02077 0.02119 Eigenvalues --- 0.02121 0.02149 0.02182 0.02188 0.02223 Eigenvalues --- 0.02228 0.02236 0.02254 0.02260 0.02293 Eigenvalues --- 0.02315 0.02360 0.02456 0.02497 0.02522 Eigenvalues --- 0.02608 0.03436 0.03788 0.04715 0.05337 Eigenvalues --- 0.05571 0.06439 0.06872 0.07015 0.07630 Eigenvalues --- 0.07896 0.08202 0.09275 0.12256 0.12820 Eigenvalues --- 0.15430 0.15838 0.15923 0.15971 0.15999 Eigenvalues --- 0.16003 0.16006 0.16018 0.16124 0.16153 Eigenvalues --- 0.16308 0.17658 0.19807 0.21761 0.22059 Eigenvalues --- 0.22657 0.23000 0.23478 0.23599 0.23702 Eigenvalues --- 0.23969 0.24375 0.24729 0.24906 0.24997 Eigenvalues --- 0.25285 0.25460 0.25845 0.26092 0.26696 Eigenvalues --- 0.28029 0.29494 0.32880 0.33716 0.34825 Eigenvalues --- 0.34912 0.35434 0.35494 0.35802 0.35866 Eigenvalues --- 0.35878 0.35925 0.35954 0.36120 0.36213 Eigenvalues --- 0.36339 0.36452 0.36909 0.38556 0.40806 Eigenvalues --- 0.41100 0.41447 0.42189 0.42438 0.42982 Eigenvalues --- 0.43782 0.45177 0.45302 0.46219 0.46554 Eigenvalues --- 0.46735 0.47246 0.47348 0.47856 0.49720 Eigenvalues --- 0.50325 0.52188 0.52377 0.52693 0.53660 Eigenvalues --- 0.53815 0.54688 0.55660 0.56422 0.57041 Eigenvalues --- 0.60804 0.67043 1.28894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.53556346D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48241 0.51759 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 -0.00000 0.00000 -0.00000 3.34100 R2 3.18442 0.00000 -0.00000 0.00000 0.00000 3.18442 R3 2.54229 0.00000 0.00000 -0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 -0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 -0.00000 0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 -0.00000 0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 -0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 -0.00000 0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 -0.00000 -0.00000 0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 -0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 -0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 -0.00000 0.00000 2.05648 R21 2.94906 -0.00000 -0.00000 0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 -0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 -0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 -0.00000 0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 -0.00000 0.00000 0.00000 2.60298 R29 2.05050 -0.00000 -0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 -0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 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1.78453 -0.00000 -0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 0.00000 1.91553 A6 2.10484 -0.00000 -0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 0.00000 -0.00000 0.00000 -0.00000 2.25509 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 -0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 -0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 -0.00000 0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 -0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 -0.00000 -0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 -0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 -0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 -0.00000 0.00000 0.00000 1.83240 A22 1.94697 -0.00000 -0.00000 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-3.00153 D58 0.08644 -0.00000 -0.00000 -0.00000 -0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 0.00000 0.00000 0.00000 0.00000 -0.06331 D61 0.06371 0.00000 0.00000 0.00000 0.00000 0.06371 D62 -3.13765 0.00000 0.00000 0.00000 0.00000 -3.13765 D63 -3.10149 -0.00000 -0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 -0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 -0.00000 -0.00000 -0.00000 -0.00000 0.10070 D66 -2.98141 -0.00000 -0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 -0.00000 0.00000 0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 -0.00000 0.00000 -0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10669 D73 -3.06735 -0.00000 -0.00000 0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 -0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 0.00000 0.00000 -0.00000 0.00000 3.13565 D77 -3.12824 0.00000 -0.00000 0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 -0.00000 0.00000 -0.00000 0.00234 D79 -3.07502 -0.00000 -0.00004 -0.00000 -0.00004 -3.07505 D80 0.06712 -0.00000 -0.00004 -0.00000 -0.00004 0.06709 D81 0.07817 -0.00000 -0.00004 -0.00000 -0.00004 0.07813 D82 -3.06287 -0.00000 -0.00004 -0.00000 -0.00004 -3.06291 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 -0.00000 0.00000 -0.00000 0.00895 D85 0.00265 0.00000 -0.00000 0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 -0.00000 0.00000 -0.00000 -3.13319 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 -0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 -0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 -0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 D97 3.13874 0.00000 0.00000 -0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 -0.00000 0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 -0.00000 0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.109334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233480 5.334818 7.763216 2 9 0 -0.209880 7.357451 1.458846 3 9 0 3.035386 10.100013 4.839442 4 8 0 2.786681 5.893094 5.091417 5 1 0 1.841221 5.708167 5.039601 6 7 0 4.846989 6.242492 1.499958 7 7 0 4.806160 8.242553 2.548194 8 7 0 4.711675 7.233163 3.441761 9 7 0 1.918374 7.707937 8.768187 10 7 0 -0.159768 9.190523 15.909506 11 6 0 4.889050 7.595869 1.403998 12 6 0 4.725133 6.052923 2.797279 13 6 0 4.466993 7.506993 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077012 8.054425 4.163792 16 6 0 1.283489 7.344923 3.263291 17 6 0 0.549884 8.050015 2.326600 18 6 0 0.525041 9.443454 2.307307 19 6 0 1.348612 10.127434 3.174047 20 6 0 2.124187 9.440048 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252297 7.097362 7.625953 23 6 0 1.777286 5.495467 9.377438 24 6 0 1.657975 6.836584 9.749517 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068367 6.441363 12.147561 27 6 0 0.700282 6.918350 13.391487 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732278 9.179789 12.523075 30 6 0 1.099819 8.692674 11.283595 31 6 0 0.149369 8.788416 14.867562 32 1 0 4.989780 8.118161 0.467342 33 1 0 4.646979 5.111129 3.311737 34 1 0 1.269197 6.266399 3.229062 35 1 0 -0.182940 9.937124 1.649701 36 1 0 2.643801 8.886338 6.628800 37 1 0 1.608245 4.622606 9.985545 38 1 0 1.201704 5.377080 12.017781 39 1 0 0.545662 6.235929 14.214085 40 1 0 0.599937 10.240736 12.676280 41 1 0 1.258103 9.368510 10.456542 42 1 0 4.749548 8.536204 5.018569 43 1 0 5.061619 6.838376 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325028 14.566545 11.557790 11.686987 11.588166 11 C 7.252866 5.104796 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514424 6.054426 4.884880 4.846670 25 C 3.984066 9.734892 7.056297 6.340606 6.278204 26 C 4.669519 10.803784 8.406158 7.283019 7.187348 27 C 6.044477 11.975354 9.418766 8.619476 8.515883 28 C 6.747293 12.183397 9.274123 9.108668 9.022126 29 C 6.300291 11.252810 8.073991 8.381675 8.323719 30 C 4.995343 10.001191 6.874164 7.001872 6.960202 31 C 8.169614 13.489640 10.517251 10.531444 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348768 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835384 8.786184 7.124110 7.015240 39 H 6.728629 12.826721 10.440967 9.400148 9.280526 40 H 7.132650 11.610338 8.207755 9.011880 8.966818 41 H 4.947326 9.335838 5.936804 6.572643 6.563641 42 H 4.910453 6.217476 2.327217 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285788 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256894 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434647 5.553263 12.861415 17 C 4.734510 4.266387 4.385355 6.594226 13.649165 18 C 5.438493 4.452883 4.868293 6.833474 13.621775 19 C 5.489443 3.987368 4.445072 6.121519 12.858653 20 C 4.917707 3.302698 3.456259 5.022379 12.071723 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750712 24 C 8.864422 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378389 2.432345 5.372534 26 C 11.299955 10.457687 9.470564 3.707680 4.818551 27 C 12.611915 11.669993 10.732540 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127146 10.815414 10.104218 4.203851 3.501968 30 C 10.759378 9.499831 8.756142 2.822591 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313437 33 H 2.145351 3.227097 2.126999 6.630350 14.087230 34 H 3.973785 4.108391 3.581973 5.760326 13.091452 35 H 6.242829 5.345090 5.871980 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686681 38 H 11.165198 10.529772 9.450558 4.062803 5.616180 39 H 13.422015 12.580596 11.592804 5.805941 3.478751 40 H 12.606886 11.147339 10.546479 4.840097 3.483368 41 H 10.142607 8.740621 8.105184 2.458456 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705582 3.552965 2.559184 1.394264 17 C 4.459350 4.652162 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461006 10.047417 8.136061 7.274067 8.207307 27 C 12.716316 11.365985 9.369624 8.529811 9.398744 28 C 12.955046 11.788191 9.628092 8.811058 9.549138 29 C 11.975869 10.968650 8.711509 7.909244 8.541216 30 C 10.638030 9.598371 7.372894 6.539486 7.214836 31 C 14.323209 13.195161 10.999328 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964418 6.560899 5.662737 6.774210 38 H 11.453032 9.893885 8.174721 7.318418 8.343828 39 H 13.594587 12.159150 10.247218 9.414887 10.327649 40 H 12.347314 11.495637 9.162502 8.401535 8.912023 41 H 9.913354 9.037573 6.737315 5.927985 6.480442 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384471 26 C 8.932690 9.965332 10.302347 9.705133 8.691419 27 C 10.153937 11.123623 11.369516 10.729148 9.772013 28 C 10.391220 11.259809 11.335119 10.601963 9.725825 29 C 9.455906 10.260495 10.221271 9.417125 8.582261 30 C 8.134828 8.996843 9.025950 8.239248 7.335582 31 C 11.748575 12.569064 12.582934 11.830869 11.007346 32 H 4.706572 4.813955 5.007571 4.962009 4.780689 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761681 7.655359 38 H 8.973304 10.074147 10.549245 10.039874 8.983863 39 H 11.031507 12.025108 12.331261 11.733328 10.765466 40 H 9.872048 10.579113 10.399849 9.532355 8.788152 41 H 7.472510 8.266556 8.182483 7.322493 6.456852 42 H 4.063707 5.012010 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011413 4.719848 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454687 5.534326 4.955936 3.747019 2.414340 30 C 5.092271 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645835 5.319030 6.721278 7.304543 8.753984 34 H 3.869497 4.581444 6.217316 6.556874 7.921771 35 H 5.999229 7.050548 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930856 38 H 6.192240 4.832315 2.704943 2.735572 2.158525 39 H 8.138343 6.859895 5.045625 4.640085 3.394282 40 H 6.933626 6.173888 5.897973 4.612335 3.394989 41 H 4.460964 3.762814 4.053946 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434494 13.670144 13.854999 12.829422 11.508831 33 H 9.625371 10.974690 11.514452 10.804056 9.431878 34 H 8.922475 10.199195 10.576860 9.754732 8.413738 35 H 11.135133 12.155765 12.068023 10.938074 9.798267 36 H 6.238318 7.306447 7.293367 6.203427 4.908003 37 H 2.876397 4.206576 5.251152 5.289074 4.302195 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292284 9.440325 9.551289 8.536408 7.252279 43 H 7.806083 9.058915 9.422072 8.615467 7.289883 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961157 4.989875 3.570839 0.000000 35 H 13.271843 5.609246 7.027141 4.251742 0.000000 36 H 8.608657 6.637566 5.409975 4.506865 5.821173 37 H 6.581519 10.688773 7.349304 6.961829 10.046828 38 H 4.567918 12.460966 9.366741 8.833857 11.410886 39 H 2.664446 14.569349 11.702443 11.008867 13.118440 40 H 2.667201 13.146642 11.418672 10.270988 11.058505 41 H 4.585073 10.736522 8.980980 7.865093 8.942057 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590573 2.205559 0.000000 39 H 8.304421 4.648919 2.447808 0.000000 40 H 6.525625 6.310319 4.944784 4.290253 0.000000 41 H 4.099300 4.782054 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459091 10.369254 8.874978 43 H 3.380085 6.114650 7.755289 9.875823 9.147330 41 42 43 41 H 0.000000 42 H 6.515709 0.000000 43 H 6.776008 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051866631 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 = 2822.8699689894 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 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 1.78D-15 for 2145 410. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2480 1690. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000506 -0.000000126 -0.000000300 2 9 -0.000001633 0.000001457 0.000000651 3 9 0.000000213 -0.000000069 0.000000025 4 8 -0.000001088 0.000000008 -0.000000385 5 1 -0.000001158 0.000000338 -0.000000136 6 7 -0.000001991 -0.000000243 -0.000000929 7 7 -0.000001025 -0.000000352 -0.000000674 8 7 -0.000001110 -0.000000441 -0.000000768 9 7 0.000000572 -0.000000144 0.000000088 10 7 0.000003102 -0.000000309 0.000000871 11 6 -0.000001573 -0.000000241 -0.000000783 12 6 -0.000001691 -0.000000353 -0.000000912 13 6 -0.000000615 -0.000000518 -0.000000668 14 6 -0.000000587 -0.000000083 -0.000000254 15 6 -0.000000630 0.000000404 0.000000081 16 6 -0.000001136 0.000000727 0.000000209 17 6 -0.000001164 0.000001050 0.000000510 18 6 -0.000000693 0.000001115 0.000000688 19 6 -0.000000183 0.000000715 0.000000582 20 6 -0.000000170 0.000000399 0.000000249 21 6 -0.000000044 -0.000000099 -0.000000103 22 6 0.000000043 -0.000000115 -0.000000098 23 6 0.000000001 -0.000000165 -0.000000141 24 6 0.000000556 -0.000000174 0.000000065 25 6 0.000001104 -0.000000204 0.000000219 26 6 0.000001114 -0.000000264 0.000000181 27 6 0.000001629 -0.000000269 0.000000344 28 6 0.000002140 -0.000000258 0.000000554 29 6 0.000002125 -0.000000221 0.000000618 30 6 0.000001609 -0.000000173 0.000000450 31 6 0.000002687 -0.000000311 0.000000671 32 1 -0.000001663 -0.000000163 -0.000000744 33 1 -0.000001856 -0.000000391 -0.000001010 34 1 -0.000001493 0.000000743 0.000000095 35 1 -0.000000731 0.000001427 0.000000944 36 1 0.000000354 -0.000000129 0.000000018 37 1 -0.000000113 -0.000000192 -0.000000198 38 1 0.000000726 -0.000000301 0.000000007 39 1 0.000001640 -0.000000343 0.000000294 40 1 0.000002529 -0.000000184 0.000000763 41 1 0.000001603 -0.000000127 0.000000471 42 1 -0.000000225 -0.000000633 -0.000000624 43 1 -0.000000670 -0.000000788 -0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003102 RMS 0.000000888 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 0.000000010 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 56 DE= 3.64D-12 DEPred=-1.11D-11 R=-3.28D-01 Trust test=-3.28D-01 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00101 0.00503 0.00597 0.00788 0.01137 Eigenvalues --- 0.01206 0.01283 0.01531 0.01627 0.01842 Eigenvalues --- 0.01863 0.01893 0.01933 0.02078 0.02119 Eigenvalues --- 0.02121 0.02155 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02237 0.02254 0.02260 0.02296 Eigenvalues --- 0.02315 0.02360 0.02456 0.02497 0.02522 Eigenvalues --- 0.02609 0.03438 0.03785 0.04736 0.05338 Eigenvalues --- 0.05570 0.06447 0.06876 0.07027 0.07627 Eigenvalues --- 0.07903 0.08208 0.09278 0.12263 0.12820 Eigenvalues --- 0.15435 0.15849 0.15923 0.15970 0.15998 Eigenvalues --- 0.16002 0.16006 0.16018 0.16125 0.16155 Eigenvalues --- 0.16308 0.17673 0.19791 0.21751 0.22059 Eigenvalues --- 0.22678 0.23000 0.23468 0.23616 0.23718 Eigenvalues --- 0.23968 0.24379 0.24743 0.24909 0.24993 Eigenvalues --- 0.25289 0.25470 0.25847 0.26095 0.26713 Eigenvalues --- 0.28044 0.29493 0.32897 0.33745 0.34838 Eigenvalues --- 0.34909 0.35431 0.35500 0.35803 0.35865 Eigenvalues --- 0.35878 0.35924 0.35954 0.36120 0.36215 Eigenvalues --- 0.36338 0.36454 0.36906 0.38602 0.40819 Eigenvalues --- 0.41079 0.41439 0.42193 0.42443 0.42982 Eigenvalues --- 0.43780 0.45163 0.45292 0.46220 0.46536 Eigenvalues --- 0.46737 0.47247 0.47354 0.47870 0.49729 Eigenvalues --- 0.50331 0.52184 0.52392 0.52696 0.53664 Eigenvalues --- 0.53801 0.54680 0.55636 0.56434 0.57044 Eigenvalues --- 0.60818 0.67101 1.28889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.65034635D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00727820D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 -0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 -0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 -0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 -0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 -0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 -0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 -0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 -0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 -0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 -0.00000 -0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02373 0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 0.00000 0.00000 0.00000 0.00000 -0.12026 D20 1.74902 0.00000 0.00000 0.00000 0.00000 1.74902 D21 -0.35856 0.00000 0.00000 0.00000 0.00000 -0.35855 D22 -2.45076 -0.00000 0.00000 0.00000 0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 -0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D27 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0.00000 0.00000 0.00000 0.09162 D46 -3.03115 0.00000 0.00000 0.00000 0.00000 -3.03115 D47 -1.97014 0.00000 0.00000 0.00000 0.00000 -1.97014 D48 1.19028 0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21914 0.00000 0.00000 0.00000 0.00000 2.21914 D50 -0.90362 0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 -0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00153 0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07505 0.00000 0.00000 0.00003 0.00003 -3.07503 D80 0.06709 0.00000 0.00000 0.00003 0.00003 0.06711 D81 0.07813 0.00000 0.00000 0.00003 0.00003 0.07816 D82 -3.06291 0.00000 0.00000 0.00003 0.00003 -3.06289 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.731849D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233471 5.334818 7.763214 2 9 0 -0.209880 7.357465 1.458845 3 9 0 3.035396 10.100012 4.839444 4 8 0 2.786674 5.893093 5.091416 5 1 0 1.841214 5.708170 5.039599 6 7 0 4.846986 6.242487 1.499958 7 7 0 4.806165 8.242547 2.548196 8 7 0 4.711675 7.233157 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159766 9.190522 15.909507 11 6 0 4.889053 7.595863 1.403998 12 6 0 4.725128 6.052917 2.797279 13 6 0 4.466993 7.506986 4.832559 14 6 0 2.978496 7.285975 5.179772 15 6 0 2.077014 8.054427 4.163792 16 6 0 1.283489 7.344930 3.263291 17 6 0 0.549887 8.050025 2.326600 18 6 0 0.525049 9.443464 2.307308 19 6 0 1.348623 10.127440 3.174048 20 6 0 2.124194 9.440050 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252294 7.097362 7.625952 23 6 0 1.777279 5.495467 9.377437 24 6 0 1.657972 6.836584 9.749516 25 6 0 1.270648 7.320232 11.080424 26 6 0 1.068396 6.441365 12.147568 27 6 0 0.700311 6.918352 13.391494 28 6 0 0.530013 8.292024 13.583792 29 6 0 0.732249 9.179786 12.523068 30 6 0 1.099789 8.692672 11.283587 31 6 0 0.149370 8.788415 14.867563 32 1 0 4.989786 8.118155 0.467344 33 1 0 4.646969 5.111123 3.311736 34 1 0 1.269192 6.266406 3.229061 35 1 0 -0.182930 9.937138 1.649702 36 1 0 2.643805 8.886337 6.628801 37 1 0 1.608233 4.622607 9.985543 38 1 0 1.201758 5.377085 12.017794 39 1 0 0.545714 6.235933 14.214098 40 1 0 0.599885 10.240731 12.676267 41 1 0 1.258051 9.368506 10.456529 42 1 0 4.749551 8.536196 5.018571 43 1 0 5.061616 6.838367 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221791 0.000000 5 H 2.776930 4.443980 4.555700 0.964768 0.000000 6 N 6.847094 5.178491 5.414288 4.155181 4.674315 7 N 6.501543 5.208720 3.440292 4.008272 4.628292 8 N 5.331054 5.307459 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231712 10 N 9.325027 14.566545 11.557792 11.686986 11.588166 11 C 7.252866 5.104798 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776588 2.478974 17 C 6.305837 1.345320 4.085901 4.159301 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964467 23 C 1.685121 8.373764 6.586203 4.421195 4.343520 24 C 2.555758 8.514424 6.054426 4.884879 4.846671 25 C 3.984066 9.734892 7.056298 6.340606 6.278205 26 C 4.669519 10.803797 8.406156 7.283019 7.187353 27 C 6.044476 11.975365 9.418765 8.619476 8.515888 28 C 6.747293 12.183397 9.274125 9.108668 9.022127 29 C 6.300291 11.252799 8.073995 8.381675 8.323715 30 C 4.995342 10.001178 6.874167 7.001872 6.960197 31 C 8.169613 13.489640 10.517253 10.531444 10.437390 32 H 8.280940 5.347734 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348767 34 H 4.728239 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137262 7.649908 5.191853 5.069032 38 H 4.378089 10.835406 8.786181 7.124109 7.015249 39 H 6.728628 12.826739 10.440966 9.400148 9.280533 40 H 7.132649 11.610319 8.207760 9.011880 8.966812 41 H 4.947326 9.335814 5.936810 6.572642 6.563632 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177075 2.852587 4.620137 12.010650 16 C 4.125923 3.704905 3.434648 5.553263 12.861415 17 C 4.734511 4.266389 4.385355 6.594226 13.649165 18 C 5.438494 4.452884 4.868293 6.833473 13.621776 19 C 5.489443 3.987369 4.445072 6.121519 12.858654 20 C 4.917707 3.302699 3.456259 5.022379 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378389 2.432346 5.372533 26 C 11.299951 10.457682 9.470558 3.707679 4.818551 27 C 12.611912 11.669989 10.732535 4.845832 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127149 10.815419 10.104223 4.203852 3.501967 30 C 10.759382 9.499837 8.756148 2.822592 4.820111 31 C 14.395909 13.181446 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973786 4.108392 3.581974 5.760326 13.091451 35 H 6.242830 5.345091 5.871981 7.749686 14.279357 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686678 38 H 11.165190 10.529763 9.450547 4.062801 5.616180 39 H 13.422010 12.580589 11.592796 5.805941 3.478751 40 H 12.606892 11.147348 10.546488 4.840099 3.483368 41 H 10.142614 8.740631 8.105195 2.458458 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064484 3.705583 3.552965 2.559184 1.394264 17 C 4.459352 4.652163 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596282 23 C 8.813088 7.231808 5.651255 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732282 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461002 10.047412 8.136053 7.274066 8.207311 27 C 12.716313 11.365981 9.369618 8.529810 9.398747 28 C 12.955046 11.788191 9.628093 8.811059 9.549139 29 C 11.975873 10.968654 8.711516 7.909245 8.541213 30 C 10.638035 9.598376 7.372901 6.539488 7.214832 31 C 14.323210 13.195161 10.999329 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266345 3.489341 3.786314 2.786846 2.173320 35 H 5.591686 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656446 7.964418 6.560899 5.662737 6.774211 38 H 11.453024 9.893876 8.174707 7.318415 8.343834 39 H 13.594582 12.159143 10.247208 9.414886 10.327655 40 H 12.347321 11.495644 9.162513 8.401537 8.912018 41 H 9.913362 9.037581 6.737329 5.927988 6.480435 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406803 7.599115 8.193991 7.753770 6.631125 24 C 6.516884 7.602630 7.966543 7.359498 6.275647 25 C 7.817183 8.813712 9.057130 8.390308 7.384472 26 C 8.932697 9.965342 10.302356 9.705140 8.691422 27 C 10.153943 11.123632 11.369525 10.729154 9.772016 28 C 10.391220 11.259810 11.335119 10.601964 9.725826 29 C 9.455900 10.260486 10.221263 9.417120 8.582260 30 C 8.134821 8.996833 9.025941 8.239242 7.335580 31 C 11.748575 12.569065 12.582934 11.830870 11.007347 32 H 4.706574 4.813957 5.007573 4.962010 4.780690 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857247 4.845082 3.892705 2.680177 37 H 7.259833 8.457346 9.130676 8.761681 7.655359 38 H 8.973317 10.074164 10.549261 10.039884 8.983868 39 H 11.031517 12.025122 12.331275 11.733337 10.765471 40 H 9.872037 10.579098 10.399835 9.532346 8.788149 41 H 7.472495 8.266537 8.182464 7.322480 6.456846 42 H 4.063707 5.012011 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103747 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500890 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153502 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753983 34 H 3.869496 4.581444 6.217317 6.556874 7.921771 35 H 5.999228 7.050547 9.126267 8.866192 9.894423 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192237 4.832313 2.704944 2.735571 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933628 6.173890 5.897972 4.612335 3.394989 41 H 4.460967 3.762816 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901558 7.094180 43 H 2.826470 3.561694 5.291476 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434491 13.670142 13.854999 12.829426 11.508834 33 H 9.625365 10.974685 11.514451 10.804060 9.431882 34 H 8.922483 10.199201 10.576860 9.754725 8.413730 35 H 11.135144 12.155775 12.068023 10.938064 9.798256 36 H 6.238316 7.306446 7.293368 6.203430 4.908007 37 H 2.876397 4.206575 5.251150 5.289071 4.302193 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292275 9.440318 9.551290 8.536417 7.252288 43 H 7.806072 9.058906 9.422072 8.615476 7.289893 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961157 4.989877 3.570839 0.000000 35 H 13.271844 5.609248 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821172 37 H 6.581517 10.688774 7.349304 6.961830 10.046828 38 H 4.567918 12.460960 9.366731 8.833870 11.410906 39 H 2.664446 14.569344 11.702435 11.008878 13.118457 40 H 2.667201 13.146649 11.418679 10.270976 11.058486 41 H 4.585073 10.736529 8.980988 7.865078 8.942034 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432927 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590568 2.205562 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525630 6.310316 4.944784 4.290253 0.000000 41 H 4.099305 4.782051 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459074 10.369242 8.874992 43 H 3.380085 6.114650 7.755269 9.875808 9.147346 41 42 43 41 H 0.000000 42 H 6.515728 0.000000 43 H 6.776028 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051676868 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 = 2822.8699500139 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3186. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3178 1017. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3186. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3432 1155. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000499 -0.000000121 -0.000000281 2 9 -0.000001644 0.000001444 0.000000647 3 9 0.000000289 -0.000000010 0.000000093 4 8 -0.000001078 0.000000042 -0.000000390 5 1 -0.000001176 0.000000324 -0.000000129 6 7 -0.000002002 -0.000000237 -0.000000929 7 7 -0.000001024 -0.000000349 -0.000000667 8 7 -0.000001104 -0.000000404 -0.000000780 9 7 0.000000568 -0.000000138 0.000000097 10 7 0.000003103 -0.000000321 0.000000843 11 6 -0.000001572 -0.000000264 -0.000000763 12 6 -0.000001679 -0.000000366 -0.000000929 13 6 -0.000000616 -0.000000512 -0.000000680 14 6 -0.000000622 -0.000000052 -0.000000311 15 6 -0.000000631 0.000000304 0.000000072 16 6 -0.000001091 0.000000740 0.000000257 17 6 -0.000001131 0.000001166 0.000000535 18 6 -0.000000707 0.000001079 0.000000693 19 6 -0.000000279 0.000000761 0.000000469 20 6 -0.000000220 0.000000282 0.000000237 21 6 -0.000000040 -0.000000086 -0.000000085 22 6 0.000000028 -0.000000140 -0.000000085 23 6 0.000000001 -0.000000186 -0.000000145 24 6 0.000000587 -0.000000172 0.000000028 25 6 0.000001092 -0.000000216 0.000000220 26 6 0.000001110 -0.000000277 0.000000184 27 6 0.000001617 -0.000000320 0.000000323 28 6 0.000002130 -0.000000257 0.000000573 29 6 0.000002149 -0.000000194 0.000000597 30 6 0.000001621 -0.000000160 0.000000427 31 6 0.000002680 -0.000000280 0.000000743 32 1 -0.000001665 -0.000000163 -0.000000740 33 1 -0.000001849 -0.000000396 -0.000001015 34 1 -0.000001489 0.000000746 0.000000093 35 1 -0.000000695 0.000001412 0.000000971 36 1 0.000000347 -0.000000130 0.000000020 37 1 -0.000000111 -0.000000178 -0.000000206 38 1 0.000000711 -0.000000292 0.000000007 39 1 0.000001628 -0.000000347 0.000000298 40 1 0.000002537 -0.000000169 0.000000769 41 1 0.000001617 -0.000000128 0.000000478 42 1 -0.000000227 -0.000000638 -0.000000624 43 1 -0.000000664 -0.000000797 -0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000888 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 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 57 DE= -2.05D-11 DEPred=-1.73D-12 R= 1.18D+01 Trust test= 1.18D+01 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00099 0.00507 0.00602 0.00780 0.01138 Eigenvalues --- 0.01209 0.01285 0.01530 0.01628 0.01842 Eigenvalues --- 0.01860 0.01889 0.01936 0.02078 0.02119 Eigenvalues --- 0.02121 0.02151 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02236 0.02254 0.02260 0.02293 Eigenvalues --- 0.02315 0.02360 0.02456 0.02497 0.02522 Eigenvalues --- 0.02609 0.03439 0.03786 0.04720 0.05338 Eigenvalues --- 0.05571 0.06439 0.06876 0.07016 0.07626 Eigenvalues --- 0.07897 0.08202 0.09278 0.12257 0.12821 Eigenvalues --- 0.15435 0.15838 0.15922 0.15971 0.15999 Eigenvalues --- 0.16002 0.16006 0.16018 0.16126 0.16153 Eigenvalues --- 0.16307 0.17669 0.19796 0.21750 0.22059 Eigenvalues --- 0.22665 0.23000 0.23478 0.23608 0.23707 Eigenvalues --- 0.23969 0.24377 0.24737 0.24905 0.24994 Eigenvalues --- 0.25291 0.25466 0.25846 0.26105 0.26717 Eigenvalues --- 0.28048 0.29509 0.32885 0.33712 0.34830 Eigenvalues --- 0.34911 0.35432 0.35496 0.35803 0.35865 Eigenvalues --- 0.35878 0.35924 0.35954 0.36121 0.36217 Eigenvalues --- 0.36339 0.36452 0.36912 0.38568 0.40817 Eigenvalues --- 0.41110 0.41453 0.42190 0.42444 0.42982 Eigenvalues --- 0.43778 0.45166 0.45294 0.46220 0.46553 Eigenvalues --- 0.46737 0.47247 0.47351 0.47869 0.49744 Eigenvalues --- 0.50336 0.52200 0.52382 0.52699 0.53667 Eigenvalues --- 0.53794 0.54690 0.55655 0.56443 0.57042 Eigenvalues --- 0.60819 0.67068 1.28891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-4.46264626D-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= 9.89432443D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 -0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 -0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 -0.00000 0.00000 -0.00000 -0.00000 1.29197 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0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 0.00000 0.00000 -2.93628 D33 -2.99295 -0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 -0.00000 0.00000 0.00000 0.00000 -0.89022 D37 -2.98596 0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 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-0.00000 -0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10669 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07503 -0.00000 0.00000 -0.00005 -0.00005 -3.07507 D80 0.06711 -0.00000 0.00000 -0.00005 -0.00005 0.06707 D81 0.07816 -0.00000 0.00000 -0.00005 -0.00005 0.07811 D82 -3.06289 -0.00000 0.00000 -0.00005 -0.00005 -3.06293 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.755228D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233486 5.334818 7.763217 2 9 0 -0.209881 7.357442 1.458847 3 9 0 3.035380 10.100014 4.839441 4 8 0 2.786685 5.893094 5.091418 5 1 0 1.841225 5.708165 5.039603 6 7 0 4.846992 6.242497 1.499958 7 7 0 4.806158 8.242558 2.548194 8 7 0 4.711676 7.233168 3.441761 9 7 0 1.918374 7.707936 8.768187 10 7 0 -0.159769 9.190525 15.909505 11 6 0 4.889048 7.595874 1.403997 12 6 0 4.725136 6.052927 2.797279 13 6 0 4.466993 7.506997 4.832558 14 6 0 2.978497 7.285977 5.179772 15 6 0 2.077010 8.054422 4.163792 16 6 0 1.283489 7.344919 3.263292 17 6 0 0.549882 8.050009 2.326601 18 6 0 0.525036 9.443448 2.307307 19 6 0 1.348605 10.127429 3.174046 20 6 0 2.124182 9.440046 4.058439 21 6 0 2.626815 7.812877 6.505994 22 6 0 2.252299 7.097362 7.625953 23 6 0 1.777291 5.495467 9.377439 24 6 0 1.657977 6.836584 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068348 6.441361 12.147556 27 6 0 0.700262 6.918349 13.391481 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732298 9.179791 12.523080 30 6 0 1.099839 8.692675 11.283599 31 6 0 0.149369 8.788418 14.867562 32 1 0 4.989777 8.118165 0.467341 33 1 0 4.646985 5.111133 3.311737 34 1 0 1.269200 6.266395 3.229063 35 1 0 -0.182947 9.937116 1.649701 36 1 0 2.643798 8.886339 6.628800 37 1 0 1.608253 4.622605 9.985546 38 1 0 1.201668 5.377077 12.017772 39 1 0 0.545626 6.235927 14.214076 40 1 0 0.599972 10.240739 12.676288 41 1 0 1.258138 9.368512 10.456551 42 1 0 4.749545 8.536208 5.018569 43 1 0 5.061620 6.838382 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178489 5.414288 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331054 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191210 4.231711 10 N 9.325028 14.566545 11.557788 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085900 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645538 4.170585 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054425 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803776 8.406158 7.283019 7.187344 27 C 6.044477 11.975347 9.418766 8.619476 8.515881 28 C 6.747294 12.183397 9.274122 9.108668 9.022126 29 C 6.300292 11.252818 8.073989 8.381676 8.323721 30 C 4.995343 10.001199 6.874161 7.001872 6.960205 31 C 8.169615 13.489640 10.517250 10.531444 10.437390 32 H 8.280940 5.347730 5.182918 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348769 34 H 4.728239 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835369 8.786186 7.124110 7.015234 39 H 6.728629 12.826709 10.440968 9.400147 9.280521 40 H 7.132650 11.610351 8.207752 9.011880 8.966822 41 H 4.947326 9.335853 5.936801 6.572643 6.563647 42 H 4.910453 6.217477 2.327217 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033137 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256894 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852586 4.620137 12.010649 16 C 4.125921 3.704904 3.434647 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594226 13.649164 18 C 5.438492 4.452883 4.868293 6.833473 13.621774 19 C 5.489443 3.987368 4.445072 6.121519 12.858651 20 C 4.917706 3.302698 3.456259 5.022379 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299958 10.457690 9.470568 3.707681 4.818551 27 C 12.611918 11.669995 10.732543 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127144 10.815410 10.104214 4.203850 3.501968 30 C 10.759376 9.499827 8.756138 2.822590 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973785 4.108391 3.581973 5.760327 13.091452 35 H 6.242829 5.345090 5.871980 7.749686 14.279354 36 H 6.176486 4.662789 4.143224 2.547910 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686682 38 H 11.165203 10.529779 9.450566 4.062804 5.616180 39 H 13.422019 12.580600 11.592809 5.805942 3.478751 40 H 12.606882 11.147332 10.546472 4.840096 3.483368 41 H 10.142603 8.740613 8.105177 2.458454 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651190 11.922920 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705582 3.552965 2.559184 1.394264 17 C 4.459350 4.652162 4.681713 3.823938 2.389019 18 C 4.824324 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981317 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461008 10.047420 8.136066 7.274068 8.207305 27 C 12.716318 11.365988 9.369628 8.529811 9.398742 28 C 12.955045 11.788191 9.628092 8.811058 9.549138 29 C 11.975866 10.968648 8.711505 7.909243 8.541217 30 C 10.638027 9.598369 7.372889 6.539485 7.214838 31 C 14.323208 13.195161 10.999328 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075989 2.843494 3.317130 3.999215 34 H 4.266343 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662629 37 H 9.656445 7.964418 6.560899 5.662737 6.774210 38 H 11.453037 9.893892 8.174730 7.318420 8.343824 39 H 13.594591 12.159155 10.247225 9.414888 10.327646 40 H 12.347309 11.495632 9.162494 8.401533 8.912026 41 H 9.913349 9.037567 6.737305 5.927983 6.480447 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475790 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516884 7.602629 7.966542 7.359498 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384471 26 C 8.932685 9.965326 10.302340 9.705129 8.691416 27 C 10.153933 11.123617 11.369510 10.729144 9.772010 28 C 10.391220 11.259809 11.335117 10.601962 9.725824 29 C 9.455911 10.260500 10.221276 9.417127 8.582262 30 C 8.134833 8.996849 9.025956 8.239251 7.335584 31 C 11.748574 12.569063 12.582932 11.830868 11.007345 32 H 4.706571 4.813954 5.007570 4.962008 4.780688 33 H 4.037976 5.137483 6.063687 6.005123 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973295 10.074135 10.549234 10.039867 8.983860 39 H 11.031500 12.025098 12.331251 11.733321 10.765463 40 H 9.872055 10.579123 10.399859 9.532360 8.788154 41 H 7.472520 8.266569 8.182495 7.322501 6.456856 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719849 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785637 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092270 4.153500 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944955 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753985 34 H 3.869497 4.581445 6.217316 6.556874 7.921771 35 H 5.999228 7.050548 9.126266 8.866191 9.894421 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192242 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640086 3.394282 40 H 6.933624 6.173888 5.897974 4.612335 3.394990 41 H 4.460961 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434496 13.670146 13.854998 12.829419 11.508828 33 H 9.625375 10.974693 11.514453 10.804054 9.431875 34 H 8.922470 10.199191 10.576860 9.754737 8.413743 35 H 11.135125 12.155757 12.068022 10.938080 9.798274 36 H 6.238319 7.306448 7.293367 6.203425 4.908001 37 H 2.876397 4.206576 5.251153 5.289076 4.302197 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292289 9.440330 9.551289 8.536402 7.252272 43 H 7.806090 9.058922 9.422072 8.615461 7.289876 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961157 4.989875 3.570840 0.000000 35 H 13.271842 5.609245 7.027142 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506866 5.821173 37 H 6.581521 10.688773 7.349304 6.961829 10.046827 38 H 4.567918 12.460971 9.366749 8.833848 11.410873 39 H 2.664446 14.569352 11.702448 11.008860 13.118428 40 H 2.667201 13.146638 11.418668 10.270995 11.058516 41 H 4.585073 10.736517 8.980975 7.865102 8.942072 42 H 10.873265 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590575 2.205557 0.000000 39 H 8.304422 4.648919 2.447808 0.000000 40 H 6.525622 6.310321 4.944784 4.290253 0.000000 41 H 4.099295 4.782056 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459101 10.369262 8.874968 43 H 3.380085 6.114650 7.755303 9.875833 9.147320 41 42 43 41 H 0.000000 42 H 6.515697 0.000000 43 H 6.775995 1.779838 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): 0.3357450 0.0584791 0.0557241 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 2822.9052123020 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 = 2822.8699946279 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000041 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2419 2021. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2480 1690. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000535 -0.000000152 -0.000000330 2 9 -0.000001622 0.000001471 0.000000667 3 9 0.000000231 -0.000000034 0.000000047 4 8 -0.000001098 -0.000000013 -0.000000382 5 1 -0.000001143 0.000000340 -0.000000136 6 7 -0.000002016 -0.000000258 -0.000000908 7 7 -0.000001068 -0.000000349 -0.000000682 8 7 -0.000001099 -0.000000441 -0.000000738 9 7 0.000000564 -0.000000152 0.000000072 10 7 0.000003100 -0.000000310 0.000000868 11 6 -0.000001526 -0.000000237 -0.000000772 12 6 -0.000001692 -0.000000355 -0.000000959 13 6 -0.000000611 -0.000000517 -0.000000675 14 6 -0.000000544 -0.000000085 -0.000000233 15 6 -0.000000647 0.000000428 0.000000071 16 6 -0.000001159 0.000000722 0.000000199 17 6 -0.000001175 0.000001026 0.000000485 18 6 -0.000000683 0.000001136 0.000000695 19 6 -0.000000167 0.000000682 0.000000599 20 6 -0.000000209 0.000000405 0.000000204 21 6 -0.000000047 -0.000000124 -0.000000095 22 6 0.000000071 -0.000000069 -0.000000084 23 6 0.000000020 -0.000000148 -0.000000107 24 6 0.000000526 -0.000000185 0.000000039 25 6 0.000001111 -0.000000212 0.000000237 26 6 0.000001114 -0.000000262 0.000000171 27 6 0.000001643 -0.000000294 0.000000339 28 6 0.000002138 -0.000000258 0.000000548 29 6 0.000002123 -0.000000209 0.000000587 30 6 0.000001613 -0.000000171 0.000000452 31 6 0.000002680 -0.000000299 0.000000707 32 1 -0.000001664 -0.000000163 -0.000000740 33 1 -0.000001860 -0.000000390 -0.000001005 34 1 -0.000001489 0.000000748 0.000000099 35 1 -0.000000731 0.000001424 0.000000943 36 1 0.000000361 -0.000000127 0.000000015 37 1 -0.000000111 -0.000000191 -0.000000193 38 1 0.000000732 -0.000000301 0.000000005 39 1 0.000001638 -0.000000342 0.000000299 40 1 0.000002527 -0.000000182 0.000000767 41 1 0.000001597 -0.000000130 0.000000470 42 1 -0.000000222 -0.000000637 -0.000000622 43 1 -0.000000672 -0.000000783 -0.000000924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003100 RMS 0.000000888 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 0.000000016 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 58 DE= 1.23D-11 DEPred=-4.76D-12 R=-2.58D+00 Trust test=-2.58D+00 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00505 0.00599 0.00783 0.01137 Eigenvalues --- 0.01207 0.01283 0.01531 0.01627 0.01842 Eigenvalues --- 0.01864 0.01893 0.01931 0.02078 0.02119 Eigenvalues --- 0.02121 0.02154 0.02183 0.02188 0.02223 Eigenvalues --- 0.02227 0.02237 0.02254 0.02260 0.02295 Eigenvalues --- 0.02316 0.02360 0.02456 0.02496 0.02522 Eigenvalues --- 0.02610 0.03441 0.03785 0.04740 0.05340 Eigenvalues --- 0.05571 0.06442 0.06880 0.07026 0.07621 Eigenvalues --- 0.07901 0.08206 0.09280 0.12261 0.12821 Eigenvalues --- 0.15439 0.15842 0.15922 0.15970 0.15998 Eigenvalues --- 0.16002 0.16006 0.16018 0.16127 0.16154 Eigenvalues --- 0.16307 0.17679 0.19791 0.21741 0.22059 Eigenvalues --- 0.22674 0.23000 0.23472 0.23612 0.23717 Eigenvalues --- 0.23968 0.24378 0.24747 0.24907 0.24992 Eigenvalues --- 0.25292 0.25474 0.25848 0.26103 0.26732 Eigenvalues --- 0.28060 0.29506 0.32887 0.33736 0.34837 Eigenvalues --- 0.34909 0.35431 0.35499 0.35803 0.35865 Eigenvalues --- 0.35878 0.35924 0.35954 0.36121 0.36218 Eigenvalues --- 0.36338 0.36454 0.36905 0.38576 0.40822 Eigenvalues --- 0.41104 0.41441 0.42192 0.42448 0.42982 Eigenvalues --- 0.43777 0.45162 0.45284 0.46221 0.46542 Eigenvalues --- 0.46738 0.47248 0.47355 0.47882 0.49754 Eigenvalues --- 0.50341 0.52198 0.52397 0.52701 0.53677 Eigenvalues --- 0.53793 0.54687 0.55647 0.56455 0.57043 Eigenvalues --- 0.60825 0.67087 1.28889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-4.84424717D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00119502D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 -0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 -0.00000 0.00000 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-3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89022 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 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0.00000 0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07507 0.00000 0.00000 0.00005 0.00005 -3.07503 D80 0.06707 0.00000 0.00000 0.00004 0.00004 0.06711 D81 0.07811 0.00000 0.00000 0.00005 0.00005 0.07816 D82 -3.06293 0.00000 0.00000 0.00005 0.00005 -3.06289 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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 0.000028 0.000004 NO Predicted change in Energy=-4.824064D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233471 5.334818 7.763214 2 9 0 -0.209881 7.357464 1.458845 3 9 0 3.035396 10.100012 4.839443 4 8 0 2.786675 5.893093 5.091416 5 1 0 1.841214 5.708170 5.039599 6 7 0 4.846987 6.242487 1.499958 7 7 0 4.806165 8.242547 2.548196 8 7 0 4.711675 7.233157 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159766 9.190522 15.909507 11 6 0 4.889053 7.595863 1.403999 12 6 0 4.725128 6.052917 2.797279 13 6 0 4.466993 7.506987 4.832559 14 6 0 2.978496 7.285975 5.179771 15 6 0 2.077014 8.054427 4.163792 16 6 0 1.283489 7.344930 3.263291 17 6 0 0.549887 8.050025 2.326600 18 6 0 0.525049 9.443464 2.307308 19 6 0 1.348622 10.127440 3.174048 20 6 0 2.124194 9.440050 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252294 7.097362 7.625952 23 6 0 1.777278 5.495467 9.377437 24 6 0 1.657972 6.836584 9.749516 25 6 0 1.270648 7.320233 11.080424 26 6 0 1.068395 6.441365 12.147568 27 6 0 0.700311 6.918352 13.391494 28 6 0 0.530013 8.292024 13.583792 29 6 0 0.732249 9.179786 12.523068 30 6 0 1.099789 8.692672 11.283587 31 6 0 0.149371 8.788415 14.867563 32 1 0 4.989786 8.118155 0.467344 33 1 0 4.646970 5.111123 3.311736 34 1 0 1.269192 6.266406 3.229061 35 1 0 -0.182931 9.937137 1.649702 36 1 0 2.643805 8.886337 6.628801 37 1 0 1.608232 4.622607 9.985543 38 1 0 1.201757 5.377085 12.017793 39 1 0 0.545714 6.235933 14.214098 40 1 0 0.599886 10.240731 12.676268 41 1 0 1.258051 9.368506 10.456529 42 1 0 4.749551 8.536196 5.018571 43 1 0 5.061616 6.838367 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221791 0.000000 5 H 2.776930 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178491 5.414289 4.155181 4.674315 7 N 6.501543 5.208720 3.440292 4.008272 4.628292 8 N 5.331054 5.307459 3.603093 2.867535 3.621907 9 N 2.596334 7.620942 4.733369 4.191211 4.231712 10 N 9.325027 14.566545 11.557792 11.686986 11.588167 11 C 7.252866 5.104799 4.637789 4.573453 5.105908 12 C 5.602190 5.277079 4.837831 3.007692 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776588 2.478974 17 C 6.305837 1.345320 4.085901 4.159301 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807577 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964467 23 C 1.685121 8.373764 6.586203 4.421195 4.343520 24 C 2.555758 8.514424 6.054426 4.884879 4.846671 25 C 3.984066 9.734892 7.056298 6.340606 6.278205 26 C 4.669519 10.803796 8.406156 7.283019 7.187353 27 C 6.044476 11.975365 9.418766 8.619476 8.515888 28 C 6.747293 12.183397 9.274125 9.108668 9.022127 29 C 6.300291 11.252799 8.073995 8.381675 8.323715 30 C 4.995342 10.001178 6.874167 7.001872 6.960198 31 C 8.169613 13.489640 10.517253 10.531444 10.437391 32 H 8.280940 5.347734 5.182919 5.584501 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137262 7.649909 5.191853 5.069032 38 H 4.378089 10.835405 8.786181 7.124109 7.015249 39 H 6.728628 12.826739 10.440966 9.400148 9.280533 40 H 7.132649 11.610319 8.207760 9.011880 8.966812 41 H 4.947326 9.335814 5.936810 6.572642 6.563633 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584632 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248752 3.177075 2.852587 4.620137 12.010650 16 C 4.125923 3.704906 3.434648 5.553263 12.861415 17 C 4.734512 4.266389 4.385356 6.594225 13.649165 18 C 5.438494 4.452885 4.868294 6.833473 13.621776 19 C 5.489444 3.987369 4.445072 6.121519 12.858654 20 C 4.917707 3.302699 3.456259 5.022379 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378389 2.432346 5.372533 26 C 11.299951 10.457682 9.470558 3.707679 4.818551 27 C 12.611912 11.669989 10.732535 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127149 10.815419 10.104223 4.203852 3.501967 30 C 10.759382 9.499837 8.756148 2.822592 4.820111 31 C 14.395910 13.181446 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313439 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973787 4.108392 3.581974 5.760326 13.091451 35 H 6.242831 5.345092 5.871981 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699694 37 H 9.225979 8.868194 7.698532 3.331277 7.686678 38 H 11.165190 10.529763 9.450547 4.062801 5.616180 39 H 13.422010 12.580589 11.592796 5.805941 3.478751 40 H 12.606892 11.147348 10.546488 4.840099 3.483368 41 H 10.142614 8.740631 8.105195 2.458458 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922920 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242962 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064484 3.705583 3.552965 2.559184 1.394264 17 C 4.459353 4.652163 4.681713 3.823938 2.389019 18 C 4.824327 5.420014 5.066139 4.350311 2.790081 19 C 4.698575 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417961 22 C 6.775965 5.524659 3.588276 2.558660 3.596282 23 C 8.813088 7.231808 5.651255 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461002 10.047412 8.136053 7.274066 8.207311 27 C 12.716313 11.365981 9.369618 8.529810 9.398747 28 C 12.955046 11.788191 9.628092 8.811059 9.549139 29 C 11.975873 10.968654 8.711516 7.909245 8.541213 30 C 10.638035 9.598376 7.372901 6.539488 7.214832 31 C 14.323210 13.195161 10.999329 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075989 2.843494 3.317129 3.999214 34 H 4.266345 3.489342 3.786314 2.786846 2.173320 35 H 5.591687 6.363423 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656446 7.964418 6.560899 5.662737 6.774210 38 H 11.453024 9.893876 8.174707 7.318415 8.343834 39 H 13.594582 12.159143 10.247208 9.414886 10.327655 40 H 12.347321 11.495644 9.162513 8.401537 8.912018 41 H 9.913362 9.037581 6.737329 5.927988 6.480435 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406803 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602630 7.966543 7.359498 6.275647 25 C 7.817183 8.813712 9.057129 8.390308 7.384472 26 C 8.932697 9.965342 10.302356 9.705139 8.691422 27 C 10.153943 11.123632 11.369524 10.729154 9.772016 28 C 10.391220 11.259810 11.335119 10.601964 9.725826 29 C 9.455900 10.260486 10.221263 9.417120 8.582260 30 C 8.134821 8.996833 9.025941 8.239242 7.335580 31 C 11.748575 12.569064 12.582934 11.830870 11.007347 32 H 4.706574 4.813958 5.007573 4.962010 4.780690 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857246 4.845082 3.892705 2.680177 37 H 7.259833 8.457346 9.130676 8.761681 7.655359 38 H 8.973317 10.074163 10.549261 10.039884 8.983868 39 H 11.031517 12.025122 12.331275 11.733337 10.765471 40 H 9.872037 10.579098 10.399835 9.532346 8.788149 41 H 7.472495 8.266537 8.182464 7.322480 6.456847 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395573 5.620641 6.103747 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500890 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153502 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319029 6.721278 7.304543 8.753983 34 H 3.869496 4.581444 6.217317 6.556874 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192237 4.832313 2.704944 2.735571 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933629 6.173890 5.897972 4.612335 3.394989 41 H 4.460967 3.762816 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901558 7.094180 43 H 2.826470 3.561694 5.291476 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434491 13.670142 13.855000 12.829426 11.508834 33 H 9.625365 10.974685 11.514451 10.804060 9.431882 34 H 8.922483 10.199201 10.576860 9.754726 8.413730 35 H 11.135144 12.155774 12.068023 10.938063 9.798255 36 H 6.238316 7.306446 7.293368 6.203430 4.908007 37 H 2.876397 4.206575 5.251150 5.289071 4.302193 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292275 9.440318 9.551289 8.536417 7.252288 43 H 7.806072 9.058906 9.422072 8.615476 7.289893 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961157 4.989878 3.570839 0.000000 35 H 13.271844 5.609249 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821172 37 H 6.581517 10.688774 7.349304 6.961830 10.046828 38 H 4.567918 12.460960 9.366731 8.833870 11.410905 39 H 2.664446 14.569344 11.702435 11.008878 13.118456 40 H 2.667201 13.146649 11.418679 10.270976 11.058486 41 H 4.585073 10.736529 8.980988 7.865078 8.942034 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432927 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590568 2.205562 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525630 6.310316 4.944784 4.290253 0.000000 41 H 4.099305 4.782051 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459074 10.369242 8.874992 43 H 3.380085 6.114650 7.755269 9.875808 9.147345 41 42 43 41 H 0.000000 42 H 6.515728 0.000000 43 H 6.776028 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051525016 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 = 2822.8699348294 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000041 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1132. Iteration 1 A*A^-1 deviation from orthogonality is 5.08D-15 for 1691 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 889 529. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000489 -0.000000123 -0.000000289 2 9 -0.000001646 0.000001444 0.000000649 3 9 0.000000287 -0.000000016 0.000000092 4 8 -0.000001077 0.000000057 -0.000000390 5 1 -0.000001181 0.000000323 -0.000000129 6 7 -0.000002009 -0.000000238 -0.000000921 7 7 -0.000001016 -0.000000341 -0.000000663 8 7 -0.000001106 -0.000000397 -0.000000781 9 7 0.000000565 -0.000000143 0.000000110 10 7 0.000003100 -0.000000321 0.000000844 11 6 -0.000001574 -0.000000274 -0.000000758 12 6 -0.000001670 -0.000000373 -0.000000942 13 6 -0.000000615 -0.000000504 -0.000000693 14 6 -0.000000624 -0.000000073 -0.000000308 15 6 -0.000000636 0.000000325 0.000000064 16 6 -0.000001086 0.000000733 0.000000263 17 6 -0.000001130 0.000001158 0.000000535 18 6 -0.000000711 0.000001081 0.000000691 19 6 -0.000000270 0.000000760 0.000000476 20 6 -0.000000221 0.000000276 0.000000243 21 6 -0.000000043 -0.000000078 -0.000000074 22 6 0.000000018 -0.000000141 -0.000000094 23 6 -0.000000002 -0.000000187 -0.000000137 24 6 0.000000604 -0.000000166 0.000000019 25 6 0.000001084 -0.000000218 0.000000218 26 6 0.000001108 -0.000000272 0.000000191 27 6 0.000001612 -0.000000320 0.000000319 28 6 0.000002128 -0.000000254 0.000000573 29 6 0.000002154 -0.000000201 0.000000598 30 6 0.000001618 -0.000000158 0.000000433 31 6 0.000002688 -0.000000282 0.000000733 32 1 -0.000001665 -0.000000162 -0.000000738 33 1 -0.000001846 -0.000000395 -0.000001019 34 1 -0.000001487 0.000000744 0.000000090 35 1 -0.000000695 0.000001415 0.000000967 36 1 0.000000348 -0.000000133 0.000000017 37 1 -0.000000114 -0.000000176 -0.000000209 38 1 0.000000708 -0.000000291 0.000000009 39 1 0.000001628 -0.000000345 0.000000298 40 1 0.000002538 -0.000000169 0.000000771 41 1 0.000001620 -0.000000128 0.000000479 42 1 -0.000000230 -0.000000639 -0.000000624 43 1 -0.000000665 -0.000000799 -0.000000913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003100 RMS 0.000000888 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 0.000000018 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 59 DE= 5.00D-12 DEPred=-4.82D-12 R=-1.04D+00 Trust test=-1.04D+00 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00507 0.00601 0.00773 0.01139 Eigenvalues --- 0.01210 0.01287 0.01529 0.01628 0.01842 Eigenvalues --- 0.01859 0.01887 0.01937 0.02077 0.02119 Eigenvalues --- 0.02121 0.02149 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02236 0.02254 0.02260 0.02291 Eigenvalues --- 0.02315 0.02361 0.02456 0.02496 0.02522 Eigenvalues --- 0.02610 0.03442 0.03786 0.04720 0.05339 Eigenvalues --- 0.05571 0.06440 0.06877 0.07018 0.07620 Eigenvalues --- 0.07897 0.08203 0.09279 0.12258 0.12821 Eigenvalues --- 0.15438 0.15834 0.15922 0.15971 0.15998 Eigenvalues --- 0.16003 0.16006 0.16018 0.16128 0.16154 Eigenvalues --- 0.16307 0.17672 0.19794 0.21742 0.22059 Eigenvalues --- 0.22657 0.23000 0.23477 0.23606 0.23706 Eigenvalues --- 0.23969 0.24378 0.24739 0.24903 0.24992 Eigenvalues --- 0.25295 0.25472 0.25847 0.26111 0.26735 Eigenvalues --- 0.28064 0.29523 0.32875 0.33724 0.34833 Eigenvalues --- 0.34910 0.35432 0.35496 0.35803 0.35866 Eigenvalues --- 0.35878 0.35924 0.35955 0.36121 0.36220 Eigenvalues --- 0.36339 0.36453 0.36913 0.38548 0.40818 Eigenvalues --- 0.41119 0.41457 0.42192 0.42450 0.42982 Eigenvalues --- 0.43775 0.45162 0.45288 0.46221 0.46553 Eigenvalues --- 0.46739 0.47248 0.47354 0.47881 0.49767 Eigenvalues --- 0.50347 0.52212 0.52386 0.52704 0.53676 Eigenvalues --- 0.53780 0.54693 0.55663 0.56464 0.57042 Eigenvalues --- 0.60831 0.67086 1.28890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-6.56267231D-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= 9.97123786D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 -0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 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0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 0.00000 0.00000 -2.93627 D33 -2.99295 -0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 -0.00000 0.00000 0.00000 0.00000 -0.89022 D37 -2.98596 0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 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-0.00000 -0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 -0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00001 -0.00001 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07503 -0.00000 0.00000 -0.00006 -0.00006 -3.07508 D80 0.06711 -0.00000 0.00000 -0.00006 -0.00006 0.06706 D81 0.07816 -0.00000 0.00000 -0.00006 -0.00006 0.07810 D82 -3.06289 -0.00000 0.00000 -0.00006 -0.00006 -3.06294 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00894 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00001 -0.00001 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14052 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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 0.000034 0.000004 NO Predicted change in Energy=-7.119874D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233489 5.334818 7.763218 2 9 0 -0.209882 7.357437 1.458848 3 9 0 3.035376 10.100014 4.839440 4 8 0 2.786687 5.893094 5.091418 5 1 0 1.841228 5.708164 5.039603 6 7 0 4.846993 6.242499 1.499958 7 7 0 4.806156 8.242561 2.548193 8 7 0 4.711676 7.233171 3.441761 9 7 0 1.918375 7.707936 8.768187 10 7 0 -0.159770 9.190525 15.909505 11 6 0 4.889048 7.595876 1.403997 12 6 0 4.725138 6.052930 2.797279 13 6 0 4.466993 7.507000 4.832558 14 6 0 2.978498 7.285977 5.179772 15 6 0 2.077010 8.054421 4.163792 16 6 0 1.283489 7.344916 3.263292 17 6 0 0.549881 8.050005 2.326602 18 6 0 0.525032 9.443444 2.307308 19 6 0 1.348601 10.127427 3.174046 20 6 0 2.124179 9.440044 4.058438 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252300 7.097362 7.625953 23 6 0 1.777294 5.495467 9.377440 24 6 0 1.657978 6.836583 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068337 6.441360 12.147553 27 6 0 0.700251 6.918349 13.391479 28 6 0 0.530013 8.292026 13.583791 29 6 0 0.732309 9.179792 12.523082 30 6 0 1.099850 8.692676 11.283602 31 6 0 0.149368 8.788418 14.867561 32 1 0 4.989775 8.118168 0.467341 33 1 0 4.646989 5.111136 3.311737 34 1 0 1.269201 6.266392 3.229064 35 1 0 -0.182952 9.937111 1.649702 36 1 0 2.643797 8.886339 6.628800 37 1 0 1.608257 4.622605 9.985547 38 1 0 1.201648 5.377075 12.017768 39 1 0 0.545606 6.235926 14.214071 40 1 0 0.599992 10.240741 12.676293 41 1 0 1.258158 9.368514 10.456555 42 1 0 4.749544 8.536211 5.018568 43 1 0 5.061622 6.838385 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414288 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008272 4.628292 8 N 5.331055 5.307459 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325028 14.566544 11.557788 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669308 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835112 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085900 4.159300 3.809485 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753241 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170585 2.856519 2.964466 23 C 1.685121 8.373762 6.586203 4.421195 4.343518 24 C 2.555758 8.514422 6.054425 4.884880 4.846670 25 C 3.984066 9.734890 7.056297 6.340606 6.278204 26 C 4.669520 10.803771 8.406159 7.283019 7.187342 27 C 6.044477 11.975342 9.418766 8.619476 8.515879 28 C 6.747294 12.183396 9.274122 9.108669 9.022126 29 C 6.300292 11.252821 8.073988 8.381676 8.323723 30 C 4.995343 10.001202 6.874160 7.001873 6.960207 31 C 8.169615 13.489639 10.517249 10.531445 10.437390 32 H 8.280940 5.347731 5.182918 5.584500 6.052029 33 H 5.068599 5.662884 5.460776 2.690622 3.348769 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024672 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368008 3.642864 37 H 2.415969 9.137260 7.649908 5.191853 5.069030 38 H 4.378090 10.835360 8.786188 7.124110 7.015231 39 H 6.728629 12.826701 10.440969 9.400147 9.280519 40 H 7.132650 11.610357 8.207750 9.011881 8.966825 41 H 4.947327 9.335861 5.936799 6.572644 6.563650 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033137 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441607 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852586 4.620137 12.010648 16 C 4.125922 3.704904 3.434648 5.553263 12.861414 17 C 4.734511 4.266388 4.385355 6.594225 13.649163 18 C 5.438493 4.452883 4.868293 6.833473 13.621773 19 C 5.489443 3.987368 4.445072 6.121518 12.858650 20 C 4.917706 3.302698 3.456259 5.022378 12.071721 21 C 5.696988 4.538539 3.751297 2.372850 9.903988 22 C 6.707536 5.798043 4.855352 1.337537 8.877873 23 C 8.487393 7.959846 6.845619 2.299155 7.750713 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299959 10.457692 9.470571 3.707681 4.818551 27 C 12.611919 11.669997 10.732545 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127143 10.815408 10.104212 4.203850 3.501968 30 C 10.759375 9.499825 8.756136 2.822589 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860351 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581974 5.760326 13.091451 35 H 6.242830 5.345090 5.871981 7.749685 14.279353 36 H 6.176486 4.662788 4.143224 2.547910 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686683 38 H 11.165206 10.529783 9.450570 4.062805 5.616180 39 H 13.422021 12.580603 11.592813 5.805942 3.478751 40 H 12.606880 11.147329 10.546469 4.840096 3.483368 41 H 10.142601 8.740609 8.105173 2.458453 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964196 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681713 3.823938 2.389019 18 C 4.824325 5.420014 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813089 7.231809 5.651257 4.719029 5.815513 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002074 26 C 11.461010 10.047423 8.136069 7.274068 8.207303 27 C 12.716320 11.365990 9.369631 8.529812 9.398740 28 C 12.955045 11.788192 9.628092 8.811058 9.549137 29 C 11.975865 10.968646 8.711502 7.909242 8.541218 30 C 10.638026 9.598367 7.372886 6.539485 7.214839 31 C 14.323208 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075989 2.843494 3.317130 3.999215 34 H 4.266343 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662629 37 H 9.656445 7.964419 6.560899 5.662736 6.774210 38 H 11.453040 9.893896 8.174735 7.318421 8.343822 39 H 13.594593 12.159158 10.247229 9.414889 10.327644 40 H 12.347306 11.495630 9.162490 8.401532 8.912028 41 H 9.913346 9.037564 6.737300 5.927982 6.480449 42 H 3.737488 3.331877 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599113 8.193989 7.753768 6.631123 24 C 6.516883 7.602628 7.966541 7.359497 6.275646 25 C 7.817182 8.813710 9.057127 8.390306 7.384470 26 C 8.932682 9.965321 10.302336 9.705126 8.691415 27 C 10.153930 11.123613 11.369505 10.729141 9.772009 28 C 10.391219 11.259808 11.335116 10.601960 9.725824 29 C 9.455913 10.260503 10.221278 9.417128 8.582262 30 C 8.134836 8.996852 9.025959 8.239253 7.335584 31 C 11.748574 12.569062 12.582931 11.830866 11.007344 32 H 4.706571 4.813954 5.007570 4.962008 4.780688 33 H 4.037976 5.137484 6.063687 6.005123 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259832 8.457344 9.130675 8.761680 7.655358 38 H 8.973290 10.074128 10.549227 10.039863 8.983858 39 H 11.031495 12.025092 12.331245 11.733317 10.765461 40 H 9.872059 10.579128 10.399863 9.532363 8.788155 41 H 7.472525 8.266576 8.182501 7.322504 6.456858 42 H 4.063707 5.012011 5.101030 4.183377 2.937909 43 H 4.395573 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011415 4.719849 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202869 4.253500 2.785637 29 C 6.454685 5.534326 4.955938 3.747019 2.414340 30 C 5.092269 4.153500 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319031 6.721280 7.304545 8.753985 34 H 3.869497 4.581445 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126264 8.866189 9.894420 36 H 1.080597 2.085192 4.450154 3.861634 4.914792 37 H 4.829346 3.479496 1.077151 2.227080 2.930858 38 H 6.192244 4.832317 2.704943 2.735573 2.158525 39 H 8.138345 6.859896 5.045625 4.640086 3.394282 40 H 6.933623 6.173887 5.897974 4.612335 3.394990 41 H 4.460960 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291479 5.482146 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434497 13.670147 13.854998 12.829418 11.508826 33 H 9.625377 10.974695 11.514453 10.804053 9.431874 34 H 8.922467 10.199188 10.576860 9.754739 8.413746 35 H 11.135119 12.155752 12.068020 10.938082 9.798277 36 H 6.238320 7.306448 7.293366 6.203424 4.908000 37 H 2.876397 4.206577 5.251154 5.289077 4.302198 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292293 9.440333 9.551288 8.536399 7.252268 43 H 7.806095 9.058925 9.422073 8.615458 7.289873 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933989 4.153353 0.000000 34 H 11.961157 4.989875 3.570840 0.000000 35 H 13.271840 5.609245 7.027142 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506866 5.821172 37 H 6.581521 10.688773 7.349305 6.961829 10.046826 38 H 4.567918 12.460973 9.366753 8.833842 11.410865 39 H 2.664446 14.569353 11.702451 11.008856 13.118420 40 H 2.667201 13.146635 11.418666 10.270999 11.058522 41 H 4.585073 10.736514 8.980973 7.865108 8.942079 42 H 10.873265 4.576695 3.828176 4.524068 6.135251 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590577 2.205556 0.000000 39 H 8.304423 4.648919 2.447808 0.000000 40 H 6.525620 6.310323 4.944784 4.290253 0.000000 41 H 4.099293 4.782057 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459107 10.369266 8.874962 43 H 3.380085 6.114650 7.755311 9.875839 9.147314 41 42 43 41 H 0.000000 42 H 6.515689 0.000000 43 H 6.775987 1.779838 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): 0.3357449 0.0584791 0.0557241 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 2822.9052170353 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 = 2822.8699993616 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000051 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3309 2650. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2505. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2573 1353. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000542 -0.000000166 -0.000000341 2 9 -0.000001619 0.000001479 0.000000676 3 9 0.000000228 -0.000000028 0.000000050 4 8 -0.000001105 -0.000000014 -0.000000379 5 1 -0.000001136 0.000000341 -0.000000136 6 7 -0.000002025 -0.000000268 -0.000000895 7 7 -0.000001087 -0.000000346 -0.000000683 8 7 -0.000001089 -0.000000439 -0.000000719 9 7 0.000000558 -0.000000160 0.000000076 10 7 0.000003096 -0.000000309 0.000000872 11 6 -0.000001507 -0.000000240 -0.000000766 12 6 -0.000001697 -0.000000355 -0.000000988 13 6 -0.000000603 -0.000000515 -0.000000687 14 6 -0.000000524 -0.000000106 -0.000000222 15 6 -0.000000660 0.000000462 0.000000060 16 6 -0.000001165 0.000000713 0.000000201 17 6 -0.000001183 0.000001004 0.000000468 18 6 -0.000000682 0.000001144 0.000000696 19 6 -0.000000149 0.000000678 0.000000617 20 6 -0.000000216 0.000000405 0.000000190 21 6 -0.000000050 -0.000000125 -0.000000079 22 6 0.000000080 -0.000000050 -0.000000091 23 6 0.000000021 -0.000000139 -0.000000091 24 6 0.000000519 -0.000000186 0.000000022 25 6 0.000001115 -0.000000219 0.000000244 26 6 0.000001116 -0.000000258 0.000000168 27 6 0.000001649 -0.000000302 0.000000337 28 6 0.000002135 -0.000000252 0.000000553 29 6 0.000002120 -0.000000208 0.000000577 30 6 0.000001610 -0.000000166 0.000000457 31 6 0.000002685 -0.000000302 0.000000704 32 1 -0.000001665 -0.000000162 -0.000000738 33 1 -0.000001860 -0.000000389 -0.000001004 34 1 -0.000001486 0.000000750 0.000000099 35 1 -0.000000733 0.000001424 0.000000939 36 1 0.000000364 -0.000000131 0.000000011 37 1 -0.000000110 -0.000000191 -0.000000192 38 1 0.000000735 -0.000000300 0.000000006 39 1 0.000001640 -0.000000341 0.000000300 40 1 0.000002525 -0.000000183 0.000000767 41 1 0.000001594 -0.000000132 0.000000469 42 1 -0.000000222 -0.000000640 -0.000000621 43 1 -0.000000675 -0.000000781 -0.000000925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003096 RMS 0.000000888 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 0.000000021 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 60 DE= -3.77D-11 DEPred=-7.12D-12 R= 5.30D+00 Trust test= 5.30D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00101 0.00504 0.00598 0.00779 0.01137 Eigenvalues --- 0.01207 0.01283 0.01531 0.01627 0.01842 Eigenvalues --- 0.01864 0.01893 0.01930 0.02078 0.02119 Eigenvalues --- 0.02121 0.02153 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02237 0.02254 0.02260 0.02295 Eigenvalues --- 0.02317 0.02360 0.02456 0.02496 0.02522 Eigenvalues --- 0.02610 0.03443 0.03783 0.04743 0.05341 Eigenvalues --- 0.05571 0.06442 0.06882 0.07026 0.07616 Eigenvalues --- 0.07902 0.08206 0.09281 0.12263 0.12822 Eigenvalues --- 0.15443 0.15839 0.15922 0.15970 0.15998 Eigenvalues --- 0.16003 0.16006 0.16018 0.16129 0.16156 Eigenvalues --- 0.16308 0.17684 0.19781 0.21732 0.22059 Eigenvalues --- 0.22669 0.23000 0.23469 0.23611 0.23719 Eigenvalues --- 0.23969 0.24380 0.24753 0.24906 0.24990 Eigenvalues --- 0.25295 0.25480 0.25848 0.26111 0.26752 Eigenvalues --- 0.28078 0.29519 0.32880 0.33744 0.34841 Eigenvalues --- 0.34908 0.35429 0.35500 0.35803 0.35866 Eigenvalues --- 0.35878 0.35923 0.35954 0.36121 0.36221 Eigenvalues --- 0.36338 0.36455 0.36907 0.38561 0.40825 Eigenvalues --- 0.41108 0.41443 0.42195 0.42454 0.42982 Eigenvalues --- 0.43774 0.45155 0.45277 0.46222 0.46544 Eigenvalues --- 0.46741 0.47249 0.47358 0.47897 0.49775 Eigenvalues --- 0.50354 0.52207 0.52401 0.52707 0.53687 Eigenvalues --- 0.53780 0.54688 0.55651 0.56478 0.57044 Eigenvalues --- 0.60837 0.67110 1.28887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-9.03436817D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00890563D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 -0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 -0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.09162 D46 -3.03115 0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97014 0.00000 0.00000 0.00000 0.00000 -1.97014 D48 1.19028 0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21914 0.00000 0.00000 0.00000 0.00000 2.21914 D50 -0.90362 0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D54 3.04243 0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 -0.00000 0.00000 -0.00000 -0.00000 0.04918 D56 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 -0.00000 -0.00000 -3.00152 D58 0.08644 -0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00001 0.00001 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07508 0.00000 0.00000 0.00006 0.00006 -3.07502 D80 0.06706 0.00000 0.00000 0.00006 0.00006 0.06712 D81 0.07810 0.00000 0.00000 0.00006 0.00006 0.07816 D82 -3.06294 0.00000 0.00000 0.00006 0.00006 -3.06288 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00894 0.00000 0.00000 0.00001 0.00001 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00001 0.00001 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00001 -0.00001 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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 0.000037 0.000004 NO Predicted change in Energy=-8.741872D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233469 5.334818 7.763214 2 9 0 -0.209881 7.357467 1.458845 3 9 0 3.035398 10.100011 4.839444 4 8 0 2.786674 5.893093 5.091416 5 1 0 1.841213 5.708170 5.039598 6 7 0 4.846987 6.242486 1.499958 7 7 0 4.806166 8.242546 2.548196 8 7 0 4.711675 7.233156 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159766 9.190521 15.909508 11 6 0 4.889054 7.595862 1.403999 12 6 0 4.725127 6.052916 2.797279 13 6 0 4.466993 7.506985 4.832559 14 6 0 2.978496 7.285974 5.179771 15 6 0 2.077015 8.054428 4.163792 16 6 0 1.283489 7.344931 3.263291 17 6 0 0.549887 8.050027 2.326600 18 6 0 0.525050 9.443466 2.307308 19 6 0 1.348624 10.127441 3.174049 20 6 0 2.124196 9.440051 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252294 7.097362 7.625952 23 6 0 1.777277 5.495467 9.377436 24 6 0 1.657971 6.836585 9.749516 25 6 0 1.270648 7.320233 11.080424 26 6 0 1.068401 6.441366 12.147569 27 6 0 0.700317 6.918353 13.391495 28 6 0 0.530013 8.292024 13.583792 29 6 0 0.732244 9.179786 12.523067 30 6 0 1.099784 8.692671 11.283586 31 6 0 0.149371 8.788415 14.867563 32 1 0 4.989788 8.118154 0.467344 33 1 0 4.646968 5.111122 3.311736 34 1 0 1.269191 6.266407 3.229061 35 1 0 -0.182930 9.937140 1.649703 36 1 0 2.643806 8.886337 6.628801 37 1 0 1.608230 4.622607 9.985542 38 1 0 1.201767 5.377086 12.017795 39 1 0 0.545724 6.235934 14.214100 40 1 0 0.599876 10.240730 12.676265 41 1 0 1.258042 9.368505 10.456527 42 1 0 4.749552 8.536194 5.018571 43 1 0 5.061615 6.838365 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221791 0.000000 5 H 2.776930 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178492 5.414288 4.155181 4.674315 7 N 6.501543 5.208721 3.440292 4.008272 4.628292 8 N 5.331054 5.307459 3.603093 2.867535 3.621907 9 N 2.596334 7.620942 4.733369 4.191211 4.231712 10 N 9.325027 14.566545 11.557792 11.686987 11.588167 11 C 7.252866 5.104800 4.637789 4.573453 5.105908 12 C 5.602190 5.277079 4.837830 3.007692 3.669306 13 C 4.277345 5.768661 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515464 16 C 5.019196 2.342292 3.625453 2.776588 2.478974 17 C 6.305837 1.345320 4.085901 4.159301 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807577 2.859252 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964467 23 C 1.685121 8.373764 6.586203 4.421195 4.343521 24 C 2.555758 8.514424 6.054426 4.884879 4.846671 25 C 3.984066 9.734892 7.056298 6.340606 6.278205 26 C 4.669518 10.803798 8.406156 7.283019 7.187354 27 C 6.044476 11.975367 9.418765 8.619476 8.515889 28 C 6.747292 12.183397 9.274125 9.108668 9.022127 29 C 6.300291 11.252797 8.073996 8.381675 8.323715 30 C 4.995342 10.001176 6.874167 7.001872 6.960197 31 C 8.169613 13.489640 10.517253 10.531444 10.437391 32 H 8.280940 5.347735 5.182919 5.584501 6.052029 33 H 5.068597 5.662884 5.460776 2.690620 3.348766 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642865 37 H 2.415970 9.137261 7.649909 5.191853 5.069033 38 H 4.378089 10.835409 8.786180 7.124109 7.015251 39 H 6.728628 12.826742 10.440966 9.400148 9.280534 40 H 7.132649 11.610315 8.207761 9.011880 8.966811 41 H 4.947326 9.335810 5.936811 6.572642 6.563631 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633476 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441610 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584632 2.423717 1.438460 4.693080 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248752 3.177075 2.852587 4.620137 12.010650 16 C 4.125924 3.704906 3.434648 5.553262 12.861415 17 C 4.734513 4.266390 4.385356 6.594225 13.649165 18 C 5.438495 4.452886 4.868294 6.833473 13.621776 19 C 5.489444 3.987370 4.445073 6.121518 12.858654 20 C 4.917707 3.302699 3.456259 5.022378 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299156 7.750710 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299950 10.457681 9.470557 3.707679 4.818551 27 C 12.611912 11.669988 10.732534 4.845832 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127150 10.815420 10.104224 4.203852 3.501967 30 C 10.759382 9.499838 8.756149 2.822592 4.820111 31 C 14.395910 13.181446 12.400902 6.441988 1.158837 32 H 2.145884 2.092639 3.115724 8.860353 16.313439 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973788 4.108393 3.581974 5.760326 13.091451 35 H 6.242832 5.345093 5.871981 7.749685 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699694 37 H 9.225979 8.868194 7.698532 3.331277 7.686678 38 H 11.165189 10.529761 9.450545 4.062801 5.616181 39 H 13.422009 12.580588 11.592794 5.805940 3.478751 40 H 12.606893 11.147349 10.546490 4.840099 3.483368 41 H 10.142615 8.740633 8.105197 2.458459 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922920 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242962 3.201160 1.544353 0.000000 15 C 3.966650 3.589695 2.541444 1.560577 0.000000 16 C 4.064485 3.705583 3.552966 2.559184 1.394264 17 C 4.459353 4.652163 4.681714 3.823938 2.389019 18 C 4.824328 5.420014 5.066139 4.350311 2.790081 19 C 4.698576 5.305138 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506033 1.469752 2.417961 22 C 6.775966 5.524659 3.588276 2.558660 3.596282 23 C 8.813088 7.231808 5.651255 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461002 10.047411 8.136052 7.274065 8.207311 27 C 12.716313 11.365980 9.369617 8.529810 9.398748 28 C 12.955047 11.788191 9.628092 8.811059 9.549139 29 C 11.975874 10.968655 8.711517 7.909245 8.541213 30 C 10.638036 9.598376 7.372903 6.539488 7.214832 31 C 14.323210 13.195161 10.999329 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141975 1.075989 2.843494 3.317129 3.999214 34 H 4.266346 3.489342 3.786314 2.786846 2.173320 35 H 5.591688 6.363423 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656446 7.964419 6.560899 5.662737 6.774210 38 H 11.453023 9.893874 8.174704 7.318415 8.343835 39 H 13.594581 12.159142 10.247207 9.414885 10.327655 40 H 12.347322 11.495645 9.162515 8.401538 8.912017 41 H 9.913364 9.037582 6.737332 5.927988 6.480434 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647024 6.064284 5.460535 4.269864 23 C 6.406803 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966542 7.359498 6.275647 25 C 7.817183 8.813712 9.057129 8.390308 7.384472 26 C 8.932698 9.965343 10.302357 9.705140 8.691422 27 C 10.153944 11.123633 11.369525 10.729155 9.772016 28 C 10.391220 11.259809 11.335119 10.601963 9.725826 29 C 9.455899 10.260484 10.221261 9.417118 8.582259 30 C 8.134819 8.996831 9.025939 8.239240 7.335579 31 C 11.748575 12.569064 12.582934 11.830870 11.007347 32 H 4.706575 4.813959 5.007575 4.962011 4.780691 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857246 4.845082 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973319 10.074166 10.549263 10.039885 8.983868 39 H 11.031519 12.025124 12.331277 11.733338 10.765471 40 H 9.872035 10.579095 10.399831 9.532344 8.788148 41 H 7.472493 8.266533 8.182460 7.322478 6.456845 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395574 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011411 4.719847 3.011787 2.500889 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397390 6.315799 5.202866 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092274 4.153502 3.783453 2.471842 1.397876 31 C 8.775264 7.728058 6.605685 5.681542 4.213698 32 H 6.491697 7.731854 9.827943 9.944956 11.274136 33 H 4.645834 5.319029 6.721278 7.304542 8.753983 34 H 3.869496 4.581444 6.217316 6.556874 7.921771 35 H 5.999228 7.050546 9.126266 8.866190 9.894422 36 H 1.080597 2.085192 4.450153 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192236 4.832313 2.704944 2.735571 2.158525 39 H 8.138341 6.859894 5.045625 4.640085 3.394282 40 H 6.933629 6.173890 5.897971 4.612335 3.394989 41 H 4.460968 3.762816 4.053944 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901558 7.094180 43 H 2.826470 3.561694 5.291477 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434490 13.670142 13.855000 12.829427 11.508835 33 H 9.625364 10.974684 11.514451 10.804060 9.431882 34 H 8.922484 10.199202 10.576860 9.754724 8.413729 35 H 11.135145 12.155776 12.068022 10.938061 9.798253 36 H 6.238316 7.306446 7.293368 6.203431 4.908007 37 H 2.876397 4.206574 5.251149 5.289070 4.302192 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292273 9.440317 9.551290 8.536418 7.252290 43 H 7.806070 9.058904 9.422072 8.615477 7.289895 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961157 4.989878 3.570840 0.000000 35 H 13.271843 5.609250 7.027142 4.251741 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821172 37 H 6.581516 10.688774 7.349304 6.961830 10.046827 38 H 4.567919 12.460959 9.366729 8.833872 11.410908 39 H 2.664446 14.569344 11.702434 11.008880 13.118458 40 H 2.667201 13.146650 11.418680 10.270974 11.058482 41 H 4.585073 10.736530 8.980990 7.865075 8.942029 42 H 10.873267 4.576695 3.828176 4.524068 6.135251 43 H 10.797531 5.146774 2.781332 4.432927 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590568 2.205562 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525631 6.310315 4.944784 4.290253 0.000000 41 H 4.099307 4.782051 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459071 10.369240 8.874995 43 H 3.380085 6.114650 7.755265 9.875806 9.147348 41 42 43 41 H 0.000000 42 H 6.515731 0.000000 43 H 6.776031 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051378576 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 = 2822.8699201862 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000055 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3181 1048. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3432 1155. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 Conv=0.81D-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 -0.000000484 -0.000000126 -0.000000293 2 9 -0.000001649 0.000001443 0.000000651 3 9 0.000000295 -0.000000011 0.000000100 4 8 -0.000001076 0.000000075 -0.000000394 5 1 -0.000001187 0.000000319 -0.000000125 6 7 -0.000002023 -0.000000239 -0.000000914 7 7 -0.000001015 -0.000000333 -0.000000658 8 7 -0.000001106 -0.000000385 -0.000000781 9 7 0.000000560 -0.000000145 0.000000125 10 7 0.000003097 -0.000000323 0.000000840 11 6 -0.000001569 -0.000000287 -0.000000750 12 6 -0.000001659 -0.000000381 -0.000000956 13 6 -0.000000609 -0.000000497 -0.000000707 14 6 -0.000000630 -0.000000088 -0.000000320 15 6 -0.000000642 0.000000328 0.000000053 16 6 -0.000001077 0.000000726 0.000000276 17 6 -0.000001124 0.000001168 0.000000538 18 6 -0.000000716 0.000001077 0.000000688 19 6 -0.000000279 0.000000772 0.000000463 20 6 -0.000000226 0.000000254 0.000000248 21 6 -0.000000046 -0.000000063 -0.000000057 22 6 0.000000012 -0.000000148 -0.000000100 23 6 -0.000000004 -0.000000189 -0.000000128 24 6 0.000000621 -0.000000163 0.000000003 25 6 0.000001077 -0.000000224 0.000000216 26 6 0.000001107 -0.000000270 0.000000198 27 6 0.000001608 -0.000000332 0.000000311 28 6 0.000002122 -0.000000250 0.000000579 29 6 0.000002161 -0.000000202 0.000000593 30 6 0.000001616 -0.000000151 0.000000435 31 6 0.000002696 -0.000000278 0.000000738 32 1 -0.000001667 -0.000000162 -0.000000735 33 1 -0.000001843 -0.000000395 -0.000001023 34 1 -0.000001484 0.000000744 0.000000089 35 1 -0.000000688 0.000001415 0.000000969 36 1 0.000000346 -0.000000136 0.000000015 37 1 -0.000000114 -0.000000171 -0.000000213 38 1 0.000000705 -0.000000289 0.000000011 39 1 0.000001626 -0.000000345 0.000000298 40 1 0.000002539 -0.000000167 0.000000772 41 1 0.000001624 -0.000000129 0.000000481 42 1 -0.000000233 -0.000000641 -0.000000624 43 1 -0.000000665 -0.000000801 -0.000000912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003097 RMS 0.000000888 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 0.000000023 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 61 DE= 3.05D-11 DEPred=-8.74D-12 R=-3.49D+00 Trust test=-3.49D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00100 0.00507 0.00601 0.00768 0.01139 Eigenvalues --- 0.01210 0.01288 0.01528 0.01628 0.01842 Eigenvalues --- 0.01858 0.01886 0.01937 0.02076 0.02119 Eigenvalues --- 0.02120 0.02148 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02236 0.02254 0.02260 0.02290 Eigenvalues --- 0.02316 0.02361 0.02457 0.02496 0.02522 Eigenvalues --- 0.02610 0.03445 0.03785 0.04718 0.05340 Eigenvalues --- 0.05572 0.06440 0.06877 0.07017 0.07615 Eigenvalues --- 0.07896 0.08202 0.09280 0.12257 0.12822 Eigenvalues --- 0.15441 0.15828 0.15921 0.15971 0.15998 Eigenvalues --- 0.16003 0.16005 0.16018 0.16129 0.16155 Eigenvalues --- 0.16307 0.17674 0.19786 0.21735 0.22059 Eigenvalues --- 0.22649 0.23000 0.23476 0.23606 0.23706 Eigenvalues --- 0.23969 0.24380 0.24742 0.24902 0.24991 Eigenvalues --- 0.25298 0.25477 0.25848 0.26119 0.26752 Eigenvalues --- 0.28079 0.29538 0.32866 0.33722 0.34833 Eigenvalues --- 0.34909 0.35432 0.35497 0.35803 0.35866 Eigenvalues --- 0.35878 0.35924 0.35954 0.36120 0.36222 Eigenvalues --- 0.36340 0.36453 0.36915 0.38531 0.40818 Eigenvalues --- 0.41123 0.41463 0.42194 0.42455 0.42983 Eigenvalues --- 0.43772 0.45153 0.45286 0.46222 0.46558 Eigenvalues --- 0.46740 0.47249 0.47357 0.47894 0.49786 Eigenvalues --- 0.50359 0.52221 0.52391 0.52710 0.53680 Eigenvalues --- 0.53769 0.54697 0.55672 0.56487 0.57042 Eigenvalues --- 0.60841 0.67087 1.28887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.05033116D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00088482D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 -0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00001 0.00001 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 -0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 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0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 0.00000 0.00000 -2.93627 D33 -2.99295 -0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 -0.00000 0.00000 0.00000 0.00000 -0.89022 D37 -2.98596 0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 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-0.00000 -0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 -0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00001 -0.00001 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00001 -0.00001 0.00234 D79 -3.07502 -0.00000 0.00000 -0.00007 -0.00007 -3.07509 D80 0.06712 -0.00000 0.00000 -0.00007 -0.00007 0.06705 D81 0.07816 -0.00000 0.00000 -0.00007 -0.00007 0.07809 D82 -3.06288 -0.00000 0.00000 -0.00007 -0.00007 -3.06295 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00001 -0.00001 0.00894 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00001 -0.00001 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14052 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00001 0.00001 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.112550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233492 5.334818 7.763218 2 9 0 -0.209882 7.357433 1.458849 3 9 0 3.035374 10.100014 4.839439 4 8 0 2.786689 5.893094 5.091418 5 1 0 1.841230 5.708162 5.039604 6 7 0 4.846995 6.242502 1.499958 7 7 0 4.806155 8.242563 2.548193 8 7 0 4.711677 7.233173 3.441760 9 7 0 1.918375 7.707936 8.768187 10 7 0 -0.159771 9.190526 15.909504 11 6 0 4.889047 7.595878 1.403996 12 6 0 4.725140 6.052932 2.797279 13 6 0 4.466993 7.507002 4.832557 14 6 0 2.978498 7.285977 5.179772 15 6 0 2.077009 8.054420 4.163792 16 6 0 1.283489 7.344914 3.263293 17 6 0 0.549879 8.050002 2.326602 18 6 0 0.525029 9.443441 2.307308 19 6 0 1.348597 10.127425 3.174046 20 6 0 2.124177 9.440043 4.058438 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252301 7.097362 7.625954 23 6 0 1.777296 5.495466 9.377440 24 6 0 1.657978 6.836583 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068328 6.441360 12.147551 27 6 0 0.700242 6.918348 13.391476 28 6 0 0.530012 8.292026 13.583790 29 6 0 0.732318 9.179793 12.523084 30 6 0 1.099860 8.692677 11.283604 31 6 0 0.149368 8.788419 14.867561 32 1 0 4.989774 8.118170 0.467340 33 1 0 4.646992 5.111138 3.311737 34 1 0 1.269202 6.266390 3.229064 35 1 0 -0.182956 9.937106 1.649703 36 1 0 2.643796 8.886339 6.628799 37 1 0 1.608261 4.622604 9.985547 38 1 0 1.201631 5.377074 12.017763 39 1 0 0.545589 6.235925 14.214066 40 1 0 0.600008 10.240743 12.676296 41 1 0 1.258175 9.368515 10.456559 42 1 0 4.749543 8.536213 5.018568 43 1 0 5.061623 6.838388 5.451945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847096 5.178491 5.414288 4.155182 4.674316 7 N 6.501543 5.208720 3.440291 4.008272 4.628293 8 N 5.331055 5.307459 3.603093 2.867535 3.621908 9 N 2.596334 7.620941 4.733368 4.191211 4.231711 10 N 9.325029 14.566543 11.557787 11.686987 11.588166 11 C 7.252867 5.104797 4.637787 4.573452 5.105908 12 C 5.602192 5.277079 4.837830 3.007693 3.669308 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835112 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515464 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305836 1.345320 4.085900 4.159300 3.809485 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753241 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170585 2.856519 2.964466 23 C 1.685121 8.373761 6.586203 4.421195 4.343518 24 C 2.555758 8.514422 6.054425 4.884880 4.846670 25 C 3.984066 9.734889 7.056297 6.340606 6.278204 26 C 4.669520 10.803766 8.406159 7.283019 7.187341 27 C 6.044477 11.975337 9.418767 8.619476 8.515878 28 C 6.747294 12.183395 9.274121 9.108669 9.022127 29 C 6.300292 11.252824 8.073987 8.381676 8.323724 30 C 4.995343 10.001205 6.874160 7.001873 6.960208 31 C 8.169615 13.489638 10.517249 10.531445 10.437390 32 H 8.280940 5.347732 5.182917 5.584500 6.052029 33 H 5.068599 5.662885 5.460776 2.690622 3.348770 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024672 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368008 3.642864 37 H 2.415969 9.137259 7.649908 5.191853 5.069030 38 H 4.378091 10.835352 8.786189 7.124110 7.015228 39 H 6.728629 12.826694 10.440970 9.400147 9.280516 40 H 7.132650 11.610363 8.207748 9.011881 8.966827 41 H 4.947327 9.335868 5.936797 6.572644 6.563653 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949814 6.633475 3.888323 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033138 0.000000 10 N 15.536846 14.285786 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441607 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423717 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852586 4.620137 12.010648 16 C 4.125922 3.704904 3.434648 5.553262 12.861413 17 C 4.734511 4.266388 4.385356 6.594225 13.649162 18 C 5.438494 4.452884 4.868294 6.833472 13.621771 19 C 5.489443 3.987368 4.445072 6.121518 12.858648 20 C 4.917706 3.302697 3.456259 5.022378 12.071720 21 C 5.696988 4.538539 3.751297 2.372850 9.903988 22 C 6.707537 5.798043 4.855352 1.337537 8.877873 23 C 8.487393 7.959846 6.845619 2.299155 7.750713 24 C 8.864423 7.984164 7.019271 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299961 10.457694 9.470573 3.707681 4.818551 27 C 12.611921 11.669998 10.732547 4.845834 3.498983 28 C 12.994456 11.835212 11.021264 5.045667 2.586899 29 C 12.127142 10.815406 10.104210 4.203850 3.501968 30 C 10.759374 9.499823 8.756134 2.822589 4.820111 31 C 14.395909 13.181443 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860351 16.313435 33 H 2.145351 3.227097 2.126999 6.630351 14.087232 34 H 3.973786 4.108391 3.581974 5.760326 13.091451 35 H 6.242831 5.345091 5.871981 7.749685 14.279351 36 H 6.176486 4.662788 4.143224 2.547910 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686684 38 H 11.165209 10.529786 9.450574 4.062806 5.616180 39 H 13.422023 12.580605 11.592815 5.805942 3.478751 40 H 12.606878 11.147326 10.546466 4.840095 3.483368 41 H 10.142599 8.740606 8.105169 2.458453 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964196 43 H 4.002418 3.235545 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514620 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652163 4.681713 3.823938 2.389019 18 C 4.824325 5.420014 5.066139 4.350311 2.790081 19 C 4.698573 5.305138 4.397917 3.841007 2.409882 20 C 4.253412 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524660 3.588276 2.558661 3.596282 23 C 8.813089 7.231810 5.651257 4.719029 5.815513 24 C 8.981318 7.639059 5.702326 4.777898 5.732281 25 C 10.334507 9.063666 7.020493 6.142932 7.002074 26 C 11.461011 10.047425 8.136071 7.274069 8.207302 27 C 12.716321 11.365992 9.369633 8.529812 9.398739 28 C 12.955045 11.788192 9.628092 8.811058 9.549137 29 C 11.975863 10.968645 8.711500 7.909242 8.541219 30 C 10.638024 9.598366 7.372884 6.539484 7.214840 31 C 14.323208 13.195161 10.999328 10.203654 10.900698 32 H 1.077153 3.124717 4.438687 5.190836 4.706593 33 H 3.141975 1.075989 2.843494 3.317130 3.999215 34 H 4.266344 3.489342 3.786314 2.786846 2.173320 35 H 5.591685 6.363423 6.136612 5.429979 3.869444 36 H 5.831381 5.200071 2.907422 2.184689 2.662629 37 H 9.656445 7.964419 6.560899 5.662736 6.774209 38 H 11.453043 9.893899 8.174740 7.318422 8.343820 39 H 13.594595 12.159160 10.247232 9.414889 10.327642 40 H 12.347304 11.495628 9.162486 8.401532 8.912029 41 H 9.913343 9.037561 6.737295 5.927982 6.480452 42 H 3.737488 3.331877 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647025 6.064284 5.460535 4.269864 23 C 6.406801 7.599113 8.193988 7.753768 6.631123 24 C 6.516883 7.602627 7.966540 7.359496 6.275646 25 C 7.817181 8.813709 9.057126 8.390305 7.384470 26 C 8.932679 9.965317 10.302332 9.705123 8.691413 27 C 10.153927 11.123609 11.369502 10.729138 9.772008 28 C 10.391218 11.259807 11.335115 10.601959 9.725823 29 C 9.455914 10.260505 10.221280 9.417129 8.582263 30 C 8.134837 8.996854 9.025961 8.239254 7.335585 31 C 11.748573 12.569061 12.582930 11.830865 11.007344 32 H 4.706572 4.813955 5.007571 4.962008 4.780688 33 H 4.037977 5.137484 6.063687 6.005123 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259832 8.457344 9.130674 8.761679 7.655358 38 H 8.973286 10.074122 10.549221 10.039859 8.983856 39 H 11.031491 12.025086 12.331240 11.733313 10.765459 40 H 9.872062 10.579132 10.399867 9.532365 8.788156 41 H 7.472529 8.266581 8.182507 7.322508 6.456859 42 H 4.063707 5.012011 5.101030 4.183377 2.937909 43 H 4.395573 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011415 4.719849 3.011788 2.500890 1.397179 27 C 7.205674 5.973457 4.392849 3.766670 2.414092 28 C 7.397389 6.315799 5.202869 4.253500 2.785637 29 C 6.454685 5.534325 4.955938 3.747019 2.414340 30 C 5.092269 4.153500 3.783456 2.471842 1.397876 31 C 8.775262 7.728058 6.605688 5.681543 4.213698 32 H 6.491695 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319031 6.721281 7.304545 8.753986 34 H 3.869497 4.581445 6.217315 6.556873 7.921770 35 H 5.999228 7.050546 9.126263 8.866188 9.894419 36 H 1.080597 2.085192 4.450153 3.861634 4.914792 37 H 4.829346 3.479496 1.077151 2.227080 2.930858 38 H 6.192245 4.832318 2.704943 2.735573 2.158525 39 H 8.138345 6.859896 5.045625 4.640086 3.394282 40 H 6.933622 6.173887 5.897975 4.612335 3.394990 41 H 4.460959 3.762812 4.053948 2.659028 2.141221 42 H 2.691026 3.886511 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291479 5.482146 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434498 13.670148 13.854997 12.829416 11.508825 33 H 9.625379 10.974697 11.514454 10.804052 9.431873 34 H 8.922464 10.199185 10.576859 9.754741 8.413748 35 H 11.135115 12.155747 12.068018 10.938084 9.798279 36 H 6.238321 7.306448 7.293366 6.203423 4.907999 37 H 2.876397 4.206577 5.251155 5.289077 4.302199 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292295 9.440335 9.551288 8.536396 7.252265 43 H 7.806098 9.058929 9.422073 8.615455 7.289870 31 32 33 34 35 31 C 0.000000 32 H 15.206745 0.000000 33 H 12.933989 4.153353 0.000000 34 H 11.961156 4.989876 3.570841 0.000000 35 H 13.271838 5.609246 7.027143 4.251742 0.000000 36 H 8.608655 6.637565 5.409976 4.506866 5.821172 37 H 6.581522 10.688773 7.349305 6.961828 10.046825 38 H 4.567918 12.460975 9.366757 8.833837 11.410857 39 H 2.664446 14.569355 11.702454 11.008852 13.118413 40 H 2.667201 13.146633 11.418664 10.271003 11.058526 41 H 4.585073 10.736512 8.980970 7.865112 8.942085 42 H 10.873264 4.576696 3.828176 4.524068 6.135251 43 H 10.797531 5.146775 2.781331 4.432926 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590578 2.205556 0.000000 39 H 8.304423 4.648919 2.447808 0.000000 40 H 6.525619 6.310324 4.944784 4.290253 0.000000 41 H 4.099291 4.782058 4.286275 4.943659 2.474105 42 H 2.673874 7.060798 8.459113 10.369270 8.874957 43 H 3.380085 6.114650 7.755317 9.875844 9.147309 41 42 43 41 H 0.000000 42 H 6.515683 0.000000 43 H 6.775981 1.779838 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): 0.3357448 0.0584791 0.0557242 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 2822.9052208163 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 = 2822.8700031431 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000063 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 929. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2539 365. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 929. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 889 529. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 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 -0.000000552 -0.000000182 -0.000000360 2 9 -0.000001615 0.000001489 0.000000687 3 9 0.000000224 -0.000000020 0.000000052 4 8 -0.000001113 -0.000000017 -0.000000380 5 1 -0.000001128 0.000000342 -0.000000135 6 7 -0.000002040 -0.000000281 -0.000000878 7 7 -0.000001112 -0.000000338 -0.000000683 8 7 -0.000001077 -0.000000436 -0.000000697 9 7 0.000000552 -0.000000166 0.000000081 10 7 0.000003091 -0.000000307 0.000000877 11 6 -0.000001481 -0.000000247 -0.000000757 12 6 -0.000001701 -0.000000357 -0.000001025 13 6 -0.000000592 -0.000000510 -0.000000701 14 6 -0.000000502 -0.000000127 -0.000000213 15 6 -0.000000675 0.000000500 0.000000046 16 6 -0.000001175 0.000000702 0.000000202 17 6 -0.000001191 0.000000977 0.000000450 18 6 -0.000000681 0.000001154 0.000000696 19 6 -0.000000128 0.000000669 0.000000638 20 6 -0.000000224 0.000000410 0.000000176 21 6 -0.000000055 -0.000000124 -0.000000056 22 6 0.000000094 -0.000000029 -0.000000100 23 6 0.000000025 -0.000000128 -0.000000068 24 6 0.000000512 -0.000000189 0.000000001 25 6 0.000001118 -0.000000228 0.000000251 26 6 0.000001117 -0.000000254 0.000000171 27 6 0.000001655 -0.000000306 0.000000333 28 6 0.000002128 -0.000000243 0.000000561 29 6 0.000002116 -0.000000213 0.000000569 30 6 0.000001606 -0.000000158 0.000000467 31 6 0.000002697 -0.000000308 0.000000691 32 1 -0.000001666 -0.000000162 -0.000000735 33 1 -0.000001860 -0.000000387 -0.000001005 34 1 -0.000001482 0.000000752 0.000000100 35 1 -0.000000734 0.000001425 0.000000934 36 1 0.000000367 -0.000000135 0.000000007 37 1 -0.000000109 -0.000000190 -0.000000191 38 1 0.000000739 -0.000000300 0.000000006 39 1 0.000001641 -0.000000339 0.000000299 40 1 0.000002523 -0.000000186 0.000000767 41 1 0.000001591 -0.000000135 0.000000468 42 1 -0.000000222 -0.000000643 -0.000000620 43 1 -0.000000679 -0.000000778 -0.000000927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003091 RMS 0.000000889 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 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 62 DE= 3.96D-11 DEPred=-1.11D-11 R=-3.56D+00 Trust test=-3.56D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00102 0.00503 0.00597 0.00775 0.01136 Eigenvalues --- 0.01206 0.01282 0.01531 0.01627 0.01842 Eigenvalues --- 0.01865 0.01893 0.01929 0.02078 0.02119 Eigenvalues --- 0.02121 0.02153 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02237 0.02254 0.02260 0.02296 Eigenvalues --- 0.02317 0.02360 0.02457 0.02496 0.02522 Eigenvalues --- 0.02611 0.03446 0.03783 0.04746 0.05342 Eigenvalues --- 0.05572 0.06442 0.06884 0.07025 0.07611 Eigenvalues --- 0.07903 0.08207 0.09282 0.12264 0.12823 Eigenvalues --- 0.15446 0.15834 0.15920 0.15971 0.15998 Eigenvalues --- 0.16003 0.16005 0.16017 0.16130 0.16156 Eigenvalues --- 0.16308 0.17688 0.19772 0.21723 0.22059 Eigenvalues --- 0.22666 0.23000 0.23467 0.23611 0.23722 Eigenvalues --- 0.23967 0.24381 0.24758 0.24905 0.24989 Eigenvalues --- 0.25298 0.25487 0.25849 0.26118 0.26770 Eigenvalues --- 0.28094 0.29531 0.32874 0.33746 0.34841 Eigenvalues --- 0.34907 0.35428 0.35501 0.35803 0.35865 Eigenvalues --- 0.35878 0.35923 0.35954 0.36120 0.36224 Eigenvalues --- 0.36338 0.36455 0.36908 0.38549 0.40827 Eigenvalues --- 0.41107 0.41443 0.42197 0.42460 0.42982 Eigenvalues --- 0.43772 0.45143 0.45273 0.46223 0.46546 Eigenvalues --- 0.46742 0.47250 0.47361 0.47911 0.49793 Eigenvalues --- 0.50365 0.52212 0.52409 0.52712 0.53691 Eigenvalues --- 0.53768 0.54691 0.55652 0.56502 0.57043 Eigenvalues --- 0.60847 0.67112 1.28883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.51984787D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01645366D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 -0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00001 -0.00001 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 0.00000 0.00000 -0.77749 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 -0.00000 0.00000 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0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98141 -0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00001 0.00001 -3.12823 D78 0.00234 0.00000 0.00000 0.00001 0.00001 0.00234 D79 -3.07509 0.00000 0.00000 0.00008 0.00008 -3.07501 D80 0.06705 0.00000 0.00000 0.00008 0.00008 0.06713 D81 0.07809 0.00000 0.00000 0.00008 0.00008 0.07817 D82 -3.06295 0.00000 0.00000 0.00008 0.00008 -3.06287 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00894 0.00000 0.00000 0.00001 0.00001 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00001 0.00001 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00001 -0.00001 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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 0.000047 0.000004 NO Predicted change in Energy=-1.417156D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233467 5.334817 7.763213 2 9 0 -0.209881 7.357471 1.458846 3 9 0 3.035401 10.100011 4.839444 4 8 0 2.786672 5.893093 5.091415 5 1 0 1.841212 5.708171 5.039597 6 7 0 4.846986 6.242484 1.499958 7 7 0 4.806167 8.242544 2.548197 8 7 0 4.711675 7.233154 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159765 9.190521 15.909508 11 6 0 4.889055 7.595861 1.403999 12 6 0 4.725126 6.052914 2.797279 13 6 0 4.466993 7.506983 4.832559 14 6 0 2.978496 7.285974 5.179771 15 6 0 2.077015 8.054428 4.163792 16 6 0 1.283488 7.344933 3.263291 17 6 0 0.549887 8.050030 2.326601 18 6 0 0.525052 9.443469 2.307309 19 6 0 1.348627 10.127443 3.174049 20 6 0 2.124198 9.440051 4.058441 21 6 0 2.626816 7.812875 6.505994 22 6 0 2.252293 7.097361 7.625952 23 6 0 1.777274 5.495467 9.377436 24 6 0 1.657970 6.836585 9.749516 25 6 0 1.270648 7.320233 11.080423 26 6 0 1.068408 6.441366 12.147571 27 6 0 0.700325 6.918353 13.391497 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732236 9.179785 12.523065 30 6 0 1.099776 8.692671 11.283584 31 6 0 0.149371 8.788415 14.867563 32 1 0 4.989790 8.118153 0.467344 33 1 0 4.646966 5.111120 3.311736 34 1 0 1.269190 6.266409 3.229060 35 1 0 -0.182928 9.937143 1.649704 36 1 0 2.643807 8.886336 6.628801 37 1 0 1.608226 4.622607 9.985542 38 1 0 1.201781 5.377087 12.017799 39 1 0 0.545738 6.235935 14.214104 40 1 0 0.599862 10.240729 12.676262 41 1 0 1.258027 9.368504 10.456523 42 1 0 4.749553 8.536192 5.018571 43 1 0 5.061615 6.838363 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221791 0.000000 5 H 2.776930 4.443979 4.555700 0.964768 0.000000 6 N 6.847095 5.178494 5.414288 4.155181 4.674315 7 N 6.501543 5.208722 3.440292 4.008272 4.628292 8 N 5.331054 5.307460 3.603093 2.867535 3.621907 9 N 2.596334 7.620941 4.733369 4.191211 4.231712 10 N 9.325027 14.566545 11.557793 11.686987 11.588168 11 C 7.252867 5.104801 4.637788 4.573453 5.105908 12 C 5.602190 5.277080 4.837830 3.007692 3.669306 13 C 4.277345 5.768661 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515464 16 C 5.019196 2.342292 3.625453 2.776588 2.478973 17 C 6.305837 1.345320 4.085901 4.159301 3.809484 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807577 2.859252 2.390011 2.682773 22 C 1.767981 6.645536 4.170586 2.856519 2.964467 23 C 1.685121 8.373763 6.586203 4.421195 4.343521 24 C 2.555758 8.514423 6.054426 4.884879 4.846672 25 C 3.984065 9.734892 7.056299 6.340606 6.278206 26 C 4.669518 10.803801 8.406156 7.283019 7.187356 27 C 6.044476 11.975369 9.418765 8.619476 8.515891 28 C 6.747292 12.183396 9.274126 9.108668 9.022128 29 C 6.300290 11.252794 8.073997 8.381675 8.323714 30 C 4.995342 10.001172 6.874168 7.001872 6.960196 31 C 8.169613 13.489639 10.517254 10.531444 10.437392 32 H 8.280941 5.347737 5.182919 5.584501 6.052029 33 H 5.068597 5.662884 5.460775 2.690619 3.348766 34 H 4.728238 2.551809 4.517670 2.431149 1.979111 35 H 8.024672 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642865 37 H 2.415970 9.137261 7.649909 5.191854 5.069033 38 H 4.378088 10.835414 8.786179 7.124109 7.015254 39 H 6.728628 12.826746 10.440966 9.400148 9.280537 40 H 7.132649 11.610310 8.207763 9.011880 8.966810 41 H 4.947325 9.335803 5.936812 6.572642 6.563629 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633476 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536847 14.285790 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441610 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584632 2.423717 1.438460 4.693080 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248752 3.177076 2.852587 4.620137 12.010650 16 C 4.125925 3.704907 3.434649 5.553262 12.861415 17 C 4.734514 4.266391 4.385356 6.594225 13.649165 18 C 5.438496 4.452887 4.868295 6.833472 13.621775 19 C 5.489445 3.987370 4.445073 6.121518 12.858654 20 C 4.917708 3.302699 3.456259 5.022378 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707537 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299156 7.750710 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299950 10.457680 9.470555 3.707679 4.818551 27 C 12.611911 11.669987 10.732532 4.845832 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127151 10.815421 10.104225 4.203852 3.501967 30 C 10.759383 9.499839 8.756150 2.822592 4.820111 31 C 14.395910 13.181446 12.400902 6.441988 1.158837 32 H 2.145884 2.092639 3.115724 8.860353 16.313439 33 H 2.145351 3.227097 2.126998 6.630349 14.087230 34 H 3.973789 4.108393 3.581975 5.760326 13.091451 35 H 6.242834 5.345094 5.871982 7.749684 14.279355 36 H 6.176486 4.662789 4.143224 2.547910 9.699694 37 H 9.225980 8.868195 7.698532 3.331277 7.686677 38 H 11.165187 10.529758 9.450542 4.062801 5.616181 39 H 13.422008 12.580586 11.592792 5.805940 3.478751 40 H 12.606895 11.147352 10.546492 4.840100 3.483368 41 H 10.142617 8.740636 8.105200 2.458459 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964199 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242962 3.201160 1.544353 0.000000 15 C 3.966650 3.589695 2.541444 1.560577 0.000000 16 C 4.064486 3.705584 3.552966 2.559184 1.394264 17 C 4.459355 4.652164 4.681714 3.823938 2.389019 18 C 4.824329 5.420015 5.066139 4.350311 2.790081 19 C 4.698576 5.305138 4.397917 3.841007 2.409882 20 C 4.253415 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506033 1.469752 2.417961 22 C 6.775966 5.524659 3.588276 2.558660 3.596282 23 C 8.813088 7.231808 5.651255 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461001 10.047410 8.136050 7.274065 8.207312 27 C 12.716312 11.365979 9.369615 8.529809 9.398749 28 C 12.955047 11.788191 9.628092 8.811059 9.549139 29 C 11.975875 10.968656 8.711519 7.909246 8.541212 30 C 10.638037 9.598378 7.372905 6.539488 7.214830 31 C 14.323210 13.195161 10.999329 10.203656 10.900700 32 H 1.077153 3.124717 4.438687 5.190838 4.706596 33 H 3.141975 1.075989 2.843494 3.317128 3.999214 34 H 4.266347 3.489343 3.786315 2.786846 2.173320 35 H 5.591689 6.363424 6.136612 5.429979 3.869444 36 H 5.831382 5.200070 2.907422 2.184688 2.662629 37 H 9.656446 7.964419 6.560900 5.662737 6.774210 38 H 11.453021 9.893871 8.174701 7.318414 8.343836 39 H 13.594580 12.159140 10.247204 9.414885 10.327657 40 H 12.347324 11.495647 9.162518 8.401538 8.912016 41 H 9.913366 9.037585 6.737335 5.927989 6.480432 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673029 4.970433 4.253569 2.981752 22 C 4.475789 5.647024 6.064284 5.460535 4.269864 23 C 6.406803 7.599115 8.193990 7.753769 6.631124 24 C 6.516884 7.602629 7.966542 7.359497 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384472 26 C 8.932700 9.965346 10.302359 9.705141 8.691423 27 C 10.153946 11.123635 11.369527 10.729156 9.772017 28 C 10.391220 11.259809 11.335118 10.601963 9.725827 29 C 9.455897 10.260482 10.221258 9.417117 8.582259 30 C 8.134817 8.996828 9.025935 8.239238 7.335578 31 C 11.748575 12.569064 12.582933 11.830870 11.007348 32 H 4.706576 4.813960 5.007576 4.962012 4.780691 33 H 4.037976 5.137483 6.063687 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857246 4.845081 3.892704 2.680177 37 H 7.259833 8.457345 9.130675 8.761680 7.655359 38 H 8.973322 10.074170 10.549267 10.039888 8.983869 39 H 11.031522 12.025128 12.331280 11.733340 10.765473 40 H 9.872032 10.579090 10.399827 9.532341 8.788147 41 H 7.472489 8.266527 8.182454 7.322474 6.456844 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395574 5.620642 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011411 4.719847 3.011787 2.500889 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397390 6.315799 5.202866 4.253500 2.785636 29 C 6.454690 5.534328 4.955935 3.747019 2.414340 30 C 5.092274 4.153502 3.783453 2.471842 1.397876 31 C 8.775264 7.728058 6.605685 5.681542 4.213698 32 H 6.491697 7.731854 9.827943 9.944956 11.274136 33 H 4.645834 5.319029 6.721277 7.304542 8.753983 34 H 3.869496 4.581444 6.217316 6.556874 7.921771 35 H 5.999227 7.050546 9.126265 8.866190 9.894421 36 H 1.080597 2.085192 4.450153 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192236 4.832312 2.704944 2.735571 2.158525 39 H 8.138341 6.859893 5.045625 4.640085 3.394282 40 H 6.933630 6.173890 5.897971 4.612335 3.394989 41 H 4.460969 3.762817 4.053944 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901558 7.094180 43 H 2.826470 3.561694 5.291476 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434490 13.670141 13.855000 12.829428 11.508836 33 H 9.625363 10.974683 11.514451 10.804061 9.431883 34 H 8.922486 10.199204 10.576860 9.754722 8.413727 35 H 11.135147 12.155778 12.068022 10.938057 9.798249 36 H 6.238315 7.306445 7.293369 6.203432 4.908008 37 H 2.876397 4.206574 5.251149 5.289070 4.302192 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292271 9.440315 9.551290 8.536420 7.252292 43 H 7.806067 9.058902 9.422072 8.615480 7.289898 31 32 33 34 35 31 C 0.000000 32 H 15.206749 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989879 3.570840 0.000000 35 H 13.271842 5.609252 7.027142 4.251741 0.000000 36 H 8.608659 6.637566 5.409975 4.506865 5.821171 37 H 6.581516 10.688774 7.349304 6.961830 10.046826 38 H 4.567919 12.460957 9.366727 8.833876 11.410912 39 H 2.664446 14.569343 11.702432 11.008883 13.118462 40 H 2.667201 13.146652 11.418682 10.270971 11.058476 41 H 4.585073 10.736532 8.980992 7.865071 8.942022 42 H 10.873267 4.576695 3.828176 4.524069 6.135251 43 H 10.797531 5.146774 2.781332 4.432927 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590566 2.205563 0.000000 39 H 8.304417 4.648919 2.447809 0.000000 40 H 6.525632 6.310314 4.944784 4.290253 0.000000 41 H 4.099308 4.782050 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459067 10.369237 8.874999 43 H 3.380085 6.114650 7.755260 9.875802 9.147353 41 42 43 41 H 0.000000 42 H 6.515736 0.000000 43 H 6.776037 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051222848 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 = 2822.8699046143 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000070 0.000040 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2645. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2137 447. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2645. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3230 1777. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000481 -0.000000131 -0.000000301 2 9 -0.000001653 0.000001444 0.000000656 3 9 0.000000310 0.000000002 0.000000116 4 8 -0.000001074 0.000000097 -0.000000399 5 1 -0.000001194 0.000000314 -0.000000119 6 7 -0.000002042 -0.000000241 -0.000000903 7 7 -0.000001021 -0.000000322 -0.000000652 8 7 -0.000001101 -0.000000368 -0.000000777 9 7 0.000000553 -0.000000148 0.000000142 10 7 0.000003092 -0.000000326 0.000000835 11 6 -0.000001556 -0.000000305 -0.000000737 12 6 -0.000001647 -0.000000391 -0.000000982 13 6 -0.000000599 -0.000000489 -0.000000726 14 6 -0.000000633 -0.000000106 -0.000000335 15 6 -0.000000652 0.000000329 0.000000039 16 6 -0.000001066 0.000000718 0.000000294 17 6 -0.000001116 0.000001183 0.000000540 18 6 -0.000000722 0.000001071 0.000000686 19 6 -0.000000293 0.000000785 0.000000444 20 6 -0.000000239 0.000000221 0.000000249 21 6 -0.000000049 -0.000000047 -0.000000031 22 6 0.000000008 -0.000000152 -0.000000108 23 6 -0.000000005 -0.000000191 -0.000000112 24 6 0.000000639 -0.000000160 -0.000000023 25 6 0.000001070 -0.000000233 0.000000216 26 6 0.000001105 -0.000000268 0.000000207 27 6 0.000001605 -0.000000350 0.000000299 28 6 0.000002114 -0.000000243 0.000000590 29 6 0.000002170 -0.000000202 0.000000583 30 6 0.000001614 -0.000000140 0.000000437 31 6 0.000002707 -0.000000273 0.000000746 32 1 -0.000001668 -0.000000161 -0.000000731 33 1 -0.000001838 -0.000000396 -0.000001028 34 1 -0.000001479 0.000000744 0.000000087 35 1 -0.000000678 0.000001413 0.000000973 36 1 0.000000345 -0.000000140 0.000000011 37 1 -0.000000115 -0.000000164 -0.000000217 38 1 0.000000701 -0.000000285 0.000000012 39 1 0.000001624 -0.000000345 0.000000298 40 1 0.000002541 -0.000000163 0.000000773 41 1 0.000001628 -0.000000131 0.000000483 42 1 -0.000000237 -0.000000645 -0.000000624 43 1 -0.000000666 -0.000000803 -0.000000911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003092 RMS 0.000000889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000029 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 63 DE= -3.32D-11 DEPred=-1.42D-11 R= 2.34D+00 Trust test= 2.34D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00100 0.00507 0.00602 0.00763 0.01139 Eigenvalues --- 0.01210 0.01289 0.01528 0.01628 0.01842 Eigenvalues --- 0.01857 0.01885 0.01938 0.02076 0.02119 Eigenvalues --- 0.02120 0.02147 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02236 0.02254 0.02260 0.02290 Eigenvalues --- 0.02316 0.02361 0.02457 0.02496 0.02523 Eigenvalues --- 0.02611 0.03447 0.03784 0.04715 0.05341 Eigenvalues --- 0.05572 0.06439 0.06878 0.07015 0.07611 Eigenvalues --- 0.07895 0.08202 0.09281 0.12257 0.12823 Eigenvalues --- 0.15443 0.15822 0.15919 0.15972 0.15999 Eigenvalues --- 0.16003 0.16005 0.16018 0.16131 0.16155 Eigenvalues --- 0.16306 0.17673 0.19780 0.21729 0.22059 Eigenvalues --- 0.22641 0.23001 0.23477 0.23605 0.23704 Eigenvalues --- 0.23968 0.24380 0.24743 0.24900 0.24990 Eigenvalues --- 0.25301 0.25482 0.25848 0.26126 0.26768 Eigenvalues --- 0.28094 0.29553 0.32858 0.33717 0.34831 Eigenvalues --- 0.34909 0.35431 0.35497 0.35802 0.35866 Eigenvalues --- 0.35878 0.35923 0.35954 0.36120 0.36225 Eigenvalues --- 0.36341 0.36453 0.36918 0.38513 0.40818 Eigenvalues --- 0.41123 0.41469 0.42196 0.42461 0.42983 Eigenvalues --- 0.43769 0.45142 0.45285 0.46223 0.46564 Eigenvalues --- 0.46741 0.47250 0.47360 0.47906 0.49804 Eigenvalues --- 0.50370 0.52228 0.52397 0.52715 0.53675 Eigenvalues --- 0.53762 0.54702 0.55677 0.56510 0.57040 Eigenvalues --- 0.60849 0.67079 1.28883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.65553324D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48417 0.51583 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 -0.00000 0.00000 -0.00000 3.34100 R2 3.18442 0.00000 -0.00000 0.00000 0.00000 3.18442 R3 2.54229 0.00000 0.00000 -0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 -0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 -0.00000 0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 -0.00000 0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 -0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 -0.00000 0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 -0.00000 -0.00000 0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 -0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 -0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 -0.00000 0.00000 2.05648 R21 2.94906 -0.00000 -0.00000 0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 -0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 -0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 -0.00000 0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 -0.00000 0.00000 0.00000 2.60298 R29 2.05050 -0.00000 -0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 -0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 -0.00000 0.00000 2.60928 R32 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 0.00000 2.63972 R34 2.03552 -0.00000 -0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 -0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 -0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 -0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 -0.00000 0.00000 2.04079 R42 2.64167 0.00000 -0.00000 0.00000 -0.00000 2.64167 R43 2.69865 0.00000 -0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 -0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 -0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 0.00000 1.55301 A2 1.90320 0.00000 -0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 -0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 0.00000 1.91553 A6 2.10484 -0.00000 -0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 0.00000 -0.00000 0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 -0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 -0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 -0.00000 0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 -0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 -0.00000 -0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 -0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 -0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 -0.00000 0.00000 0.00000 1.83240 A22 1.94697 -0.00000 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-0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 -0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 D97 3.13874 0.00000 0.00000 -0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 -0.00000 0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 -0.00000 0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00004 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 0.000024 0.000004 NO Predicted change in Energy=-1.204725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233480 5.334818 7.763216 2 9 0 -0.209880 7.357451 1.458846 3 9 0 3.035386 10.100013 4.839442 4 8 0 2.786681 5.893094 5.091417 5 1 0 1.841221 5.708167 5.039601 6 7 0 4.846989 6.242492 1.499958 7 7 0 4.806160 8.242553 2.548194 8 7 0 4.711675 7.233163 3.441761 9 7 0 1.918374 7.707937 8.768187 10 7 0 -0.159768 9.190523 15.909506 11 6 0 4.889050 7.595869 1.403998 12 6 0 4.725133 6.052923 2.797279 13 6 0 4.466993 7.506993 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077012 8.054425 4.163792 16 6 0 1.283489 7.344923 3.263291 17 6 0 0.549884 8.050015 2.326600 18 6 0 0.525041 9.443454 2.307307 19 6 0 1.348612 10.127434 3.174047 20 6 0 2.124187 9.440048 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252297 7.097362 7.625953 23 6 0 1.777286 5.495467 9.377438 24 6 0 1.657975 6.836584 9.749517 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068367 6.441363 12.147561 27 6 0 0.700282 6.918350 13.391487 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732278 9.179789 12.523075 30 6 0 1.099819 8.692674 11.283595 31 6 0 0.149369 8.788416 14.867562 32 1 0 4.989780 8.118161 0.467342 33 1 0 4.646979 5.111129 3.311737 34 1 0 1.269197 6.266399 3.229062 35 1 0 -0.182940 9.937124 1.649701 36 1 0 2.643801 8.886338 6.628800 37 1 0 1.608245 4.622606 9.985545 38 1 0 1.201704 5.377080 12.017781 39 1 0 0.545662 6.235929 14.214085 40 1 0 0.599937 10.240736 12.676280 41 1 0 1.258103 9.368510 10.456542 42 1 0 4.749548 8.536204 5.018569 43 1 0 5.061619 6.838376 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325028 14.566545 11.557790 11.686987 11.588166 11 C 7.252866 5.104796 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514424 6.054426 4.884880 4.846670 25 C 3.984066 9.734892 7.056297 6.340606 6.278204 26 C 4.669519 10.803784 8.406158 7.283019 7.187348 27 C 6.044477 11.975354 9.418766 8.619476 8.515883 28 C 6.747293 12.183397 9.274123 9.108668 9.022126 29 C 6.300291 11.252810 8.073991 8.381675 8.323719 30 C 4.995343 10.001191 6.874164 7.001872 6.960202 31 C 8.169614 13.489640 10.517251 10.531444 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348768 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835384 8.786184 7.124110 7.015240 39 H 6.728629 12.826721 10.440967 9.400148 9.280526 40 H 7.132650 11.610338 8.207755 9.011880 8.966818 41 H 4.947326 9.335838 5.936804 6.572643 6.563641 42 H 4.910453 6.217476 2.327217 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285788 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256894 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434647 5.553263 12.861415 17 C 4.734510 4.266387 4.385355 6.594226 13.649165 18 C 5.438493 4.452883 4.868293 6.833474 13.621775 19 C 5.489443 3.987368 4.445072 6.121519 12.858653 20 C 4.917707 3.302698 3.456259 5.022379 12.071723 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750712 24 C 8.864422 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378389 2.432345 5.372534 26 C 11.299955 10.457687 9.470564 3.707680 4.818551 27 C 12.611915 11.669993 10.732540 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127146 10.815414 10.104218 4.203851 3.501968 30 C 10.759378 9.499831 8.756142 2.822591 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313437 33 H 2.145351 3.227097 2.126999 6.630350 14.087230 34 H 3.973785 4.108391 3.581973 5.760326 13.091452 35 H 6.242829 5.345090 5.871980 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686681 38 H 11.165198 10.529772 9.450558 4.062803 5.616180 39 H 13.422015 12.580596 11.592804 5.805941 3.478751 40 H 12.606886 11.147339 10.546479 4.840097 3.483368 41 H 10.142607 8.740621 8.105184 2.458456 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705582 3.552965 2.559184 1.394264 17 C 4.459350 4.652162 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461006 10.047417 8.136061 7.274067 8.207307 27 C 12.716316 11.365985 9.369624 8.529811 9.398744 28 C 12.955046 11.788191 9.628092 8.811058 9.549138 29 C 11.975869 10.968650 8.711509 7.909244 8.541216 30 C 10.638030 9.598371 7.372894 6.539486 7.214836 31 C 14.323209 13.195161 10.999328 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999215 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964418 6.560899 5.662737 6.774210 38 H 11.453032 9.893885 8.174721 7.318418 8.343828 39 H 13.594587 12.159150 10.247218 9.414887 10.327649 40 H 12.347314 11.495637 9.162502 8.401535 8.912023 41 H 9.913354 9.037573 6.737315 5.927985 6.480442 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817183 8.813712 9.057129 8.390308 7.384471 26 C 8.932690 9.965332 10.302347 9.705133 8.691419 27 C 10.153937 11.123623 11.369516 10.729149 9.772013 28 C 10.391220 11.259809 11.335119 10.601963 9.725825 29 C 9.455906 10.260495 10.221271 9.417125 8.582261 30 C 8.134828 8.996843 9.025950 8.239248 7.335582 31 C 11.748575 12.569064 12.582934 11.830869 11.007346 32 H 4.706572 4.813955 5.007571 4.962009 4.780689 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761681 7.655359 38 H 8.973304 10.074147 10.549245 10.039874 8.983863 39 H 11.031507 12.025108 12.331261 11.733328 10.765466 40 H 9.872048 10.579113 10.399850 9.532355 8.788152 41 H 7.472510 8.266556 8.182483 7.322493 6.456852 42 H 4.063707 5.012010 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011413 4.719848 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454687 5.534326 4.955936 3.747019 2.414340 30 C 5.092271 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645835 5.319030 6.721278 7.304543 8.753984 34 H 3.869497 4.581444 6.217316 6.556874 7.921771 35 H 5.999229 7.050548 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930856 38 H 6.192240 4.832315 2.704943 2.735572 2.158525 39 H 8.138343 6.859895 5.045625 4.640085 3.394282 40 H 6.933626 6.173888 5.897973 4.612335 3.394989 41 H 4.460964 3.762814 4.053946 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434494 13.670144 13.854999 12.829422 11.508831 33 H 9.625371 10.974690 11.514452 10.804056 9.431878 34 H 8.922475 10.199195 10.576860 9.754732 8.413738 35 H 11.135133 12.155765 12.068023 10.938074 9.798267 36 H 6.238318 7.306447 7.293368 6.203427 4.908003 37 H 2.876397 4.206576 5.251152 5.289074 4.302195 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292284 9.440325 9.551289 8.536408 7.252279 43 H 7.806083 9.058915 9.422072 8.615467 7.289883 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961157 4.989875 3.570839 0.000000 35 H 13.271843 5.609246 7.027141 4.251742 0.000000 36 H 8.608657 6.637566 5.409975 4.506865 5.821173 37 H 6.581519 10.688773 7.349304 6.961829 10.046828 38 H 4.567918 12.460966 9.366741 8.833857 11.410886 39 H 2.664446 14.569349 11.702443 11.008867 13.118440 40 H 2.667201 13.146642 11.418672 10.270988 11.058505 41 H 4.585073 10.736522 8.980980 7.865093 8.942057 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590573 2.205559 0.000000 39 H 8.304421 4.648919 2.447808 0.000000 40 H 6.525625 6.310319 4.944784 4.290253 0.000000 41 H 4.099300 4.782054 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459091 10.369254 8.874978 43 H 3.380085 6.114650 7.755289 9.875823 9.147330 41 42 43 41 H 0.000000 42 H 6.515709 0.000000 43 H 6.776008 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051864269 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 = 2822.8699687532 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3023. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3146 522. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3023. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3192 998. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000506 -0.000000126 -0.000000300 2 9 -0.000001632 0.000001457 0.000000651 3 9 0.000000212 -0.000000070 0.000000024 4 8 -0.000001088 0.000000007 -0.000000385 5 1 -0.000001158 0.000000338 -0.000000136 6 7 -0.000001991 -0.000000243 -0.000000929 7 7 -0.000001024 -0.000000351 -0.000000674 8 7 -0.000001111 -0.000000441 -0.000000768 9 7 0.000000572 -0.000000144 0.000000088 10 7 0.000003101 -0.000000309 0.000000872 11 6 -0.000001573 -0.000000241 -0.000000783 12 6 -0.000001691 -0.000000352 -0.000000912 13 6 -0.000000615 -0.000000518 -0.000000668 14 6 -0.000000587 -0.000000083 -0.000000253 15 6 -0.000000630 0.000000405 0.000000082 16 6 -0.000001137 0.000000726 0.000000208 17 6 -0.000001164 0.000001048 0.000000510 18 6 -0.000000693 0.000001116 0.000000688 19 6 -0.000000182 0.000000715 0.000000583 20 6 -0.000000169 0.000000401 0.000000250 21 6 -0.000000044 -0.000000099 -0.000000103 22 6 0.000000043 -0.000000115 -0.000000099 23 6 0.000000001 -0.000000164 -0.000000141 24 6 0.000000556 -0.000000174 0.000000065 25 6 0.000001104 -0.000000204 0.000000219 26 6 0.000001114 -0.000000263 0.000000181 27 6 0.000001630 -0.000000267 0.000000344 28 6 0.000002140 -0.000000258 0.000000554 29 6 0.000002124 -0.000000222 0.000000619 30 6 0.000001609 -0.000000173 0.000000451 31 6 0.000002687 -0.000000312 0.000000669 32 1 -0.000001663 -0.000000163 -0.000000744 33 1 -0.000001856 -0.000000391 -0.000001010 34 1 -0.000001493 0.000000743 0.000000095 35 1 -0.000000731 0.000001428 0.000000943 36 1 0.000000354 -0.000000129 0.000000018 37 1 -0.000000113 -0.000000192 -0.000000198 38 1 0.000000726 -0.000000302 0.000000007 39 1 0.000001640 -0.000000343 0.000000294 40 1 0.000002529 -0.000000184 0.000000763 41 1 0.000001603 -0.000000127 0.000000471 42 1 -0.000000225 -0.000000633 -0.000000624 43 1 -0.000000670 -0.000000788 -0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003101 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000010 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 64 DE= 1.05D-11 DEPred=-1.20D-11 R=-8.68D-01 Trust test=-8.68D-01 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00101 0.00502 0.00596 0.00771 0.01137 Eigenvalues --- 0.01205 0.01284 0.01530 0.01627 0.01842 Eigenvalues --- 0.01863 0.01892 0.01931 0.02078 0.02119 Eigenvalues --- 0.02121 0.02153 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02237 0.02254 0.02260 0.02294 Eigenvalues --- 0.02317 0.02361 0.02457 0.02496 0.02522 Eigenvalues --- 0.02612 0.03449 0.03782 0.04736 0.05343 Eigenvalues --- 0.05572 0.06448 0.06882 0.07029 0.07608 Eigenvalues --- 0.07903 0.08208 0.09285 0.12263 0.12823 Eigenvalues --- 0.15447 0.15835 0.15919 0.15971 0.15999 Eigenvalues --- 0.16002 0.16005 0.16017 0.16132 0.16156 Eigenvalues --- 0.16307 0.17686 0.19765 0.21721 0.22059 Eigenvalues --- 0.22664 0.23001 0.23467 0.23620 0.23721 Eigenvalues --- 0.23967 0.24384 0.24757 0.24902 0.24987 Eigenvalues --- 0.25305 0.25491 0.25850 0.26127 0.26784 Eigenvalues --- 0.28110 0.29551 0.32875 0.33750 0.34844 Eigenvalues --- 0.34906 0.35427 0.35503 0.35803 0.35865 Eigenvalues --- 0.35878 0.35922 0.35955 0.36120 0.36226 Eigenvalues --- 0.36339 0.36456 0.36916 0.38562 0.40830 Eigenvalues --- 0.41104 0.41456 0.42200 0.42466 0.42983 Eigenvalues --- 0.43768 0.45131 0.45275 0.46224 0.46545 Eigenvalues --- 0.46745 0.47250 0.47366 0.47920 0.49811 Eigenvalues --- 0.50377 0.52217 0.52413 0.52718 0.53669 Eigenvalues --- 0.53758 0.54695 0.55653 0.56523 0.57044 Eigenvalues --- 0.60864 0.67143 1.28879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.79386645D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00772912D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 -0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 -0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 -0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 -0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 -0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 -0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 -0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 -0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 -0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 -0.00000 -0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02373 0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 0.00000 0.00000 0.00000 0.00000 -0.12026 D20 1.74902 0.00000 0.00000 0.00000 0.00000 1.74902 D21 -0.35856 0.00000 0.00000 0.00000 0.00000 -0.35855 D22 -2.45076 -0.00000 0.00000 0.00000 0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 -0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 0.00000 0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 0.00000 0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 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0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07505 0.00000 0.00000 0.00003 0.00003 -3.07503 D80 0.06709 0.00000 0.00000 0.00003 0.00003 0.06711 D81 0.07813 0.00000 0.00000 0.00003 0.00003 0.07816 D82 -3.06291 0.00000 0.00000 0.00003 0.00003 -3.06288 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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=-1.885412D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233471 5.334818 7.763214 2 9 0 -0.209880 7.357465 1.458845 3 9 0 3.035397 10.100012 4.839444 4 8 0 2.786674 5.893093 5.091416 5 1 0 1.841214 5.708170 5.039599 6 7 0 4.846986 6.242486 1.499958 7 7 0 4.806165 8.242547 2.548196 8 7 0 4.711675 7.233157 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159766 9.190522 15.909507 11 6 0 4.889053 7.595863 1.403999 12 6 0 4.725128 6.052917 2.797279 13 6 0 4.466993 7.506986 4.832559 14 6 0 2.978496 7.285975 5.179772 15 6 0 2.077014 8.054427 4.163792 16 6 0 1.283489 7.344930 3.263291 17 6 0 0.549887 8.050026 2.326600 18 6 0 0.525050 9.443465 2.307308 19 6 0 1.348623 10.127440 3.174048 20 6 0 2.124195 9.440050 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252294 7.097362 7.625952 23 6 0 1.777278 5.495467 9.377437 24 6 0 1.657972 6.836584 9.749516 25 6 0 1.270648 7.320232 11.080424 26 6 0 1.068397 6.441365 12.147568 27 6 0 0.700313 6.918352 13.391494 28 6 0 0.530013 8.292024 13.583792 29 6 0 0.732247 9.179786 12.523068 30 6 0 1.099788 8.692672 11.283587 31 6 0 0.149370 8.788415 14.867563 32 1 0 4.989786 8.118155 0.467344 33 1 0 4.646969 5.111122 3.311736 34 1 0 1.269192 6.266406 3.229061 35 1 0 -0.182930 9.937138 1.649702 36 1 0 2.643805 8.886337 6.628801 37 1 0 1.608232 4.622607 9.985543 38 1 0 1.201760 5.377085 12.017794 39 1 0 0.545717 6.235933 14.214099 40 1 0 0.599883 10.240731 12.676267 41 1 0 1.258049 9.368506 10.456529 42 1 0 4.749552 8.536195 5.018571 43 1 0 5.061616 6.838367 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221791 0.000000 5 H 2.776930 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178491 5.414288 4.155181 4.674315 7 N 6.501543 5.208720 3.440292 4.008272 4.628292 8 N 5.331054 5.307459 3.603093 2.867535 3.621907 9 N 2.596334 7.620942 4.733369 4.191211 4.231712 10 N 9.325027 14.566545 11.557792 11.686986 11.588166 11 C 7.252866 5.104798 4.637789 4.573453 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776588 2.478974 17 C 6.305837 1.345320 4.085901 4.159301 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807577 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964467 23 C 1.685121 8.373764 6.586203 4.421195 4.343520 24 C 2.555758 8.514424 6.054426 4.884879 4.846671 25 C 3.984066 9.734892 7.056298 6.340606 6.278205 26 C 4.669519 10.803797 8.406156 7.283019 7.187353 27 C 6.044476 11.975366 9.418765 8.619476 8.515888 28 C 6.747293 12.183397 9.274125 9.108668 9.022127 29 C 6.300291 11.252799 8.073995 8.381675 8.323715 30 C 4.995342 10.001178 6.874167 7.001872 6.960197 31 C 8.169613 13.489640 10.517253 10.531444 10.437391 32 H 8.280940 5.347734 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348767 34 H 4.728239 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137262 7.649908 5.191853 5.069032 38 H 4.378089 10.835406 8.786181 7.124109 7.015249 39 H 6.728628 12.826740 10.440966 9.400148 9.280533 40 H 7.132649 11.610318 8.207760 9.011880 8.966811 41 H 4.947326 9.335813 5.936810 6.572642 6.563632 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177075 2.852587 4.620137 12.010650 16 C 4.125923 3.704905 3.434648 5.553263 12.861415 17 C 4.734511 4.266389 4.385355 6.594225 13.649165 18 C 5.438494 4.452884 4.868293 6.833473 13.621776 19 C 5.489443 3.987369 4.445072 6.121519 12.858654 20 C 4.917707 3.302699 3.456259 5.022379 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378389 2.432346 5.372533 26 C 11.299951 10.457682 9.470558 3.707679 4.818551 27 C 12.611912 11.669989 10.732535 4.845832 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127150 10.815419 10.104223 4.203852 3.501967 30 C 10.759382 9.499837 8.756148 2.822592 4.820111 31 C 14.395909 13.181446 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313439 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973787 4.108392 3.581974 5.760326 13.091451 35 H 6.242831 5.345091 5.871981 7.749686 14.279357 36 H 6.176486 4.662789 4.143224 2.547911 9.699694 37 H 9.225979 8.868194 7.698532 3.331277 7.686678 38 H 11.165190 10.529762 9.450547 4.062801 5.616180 39 H 13.422009 12.580589 11.592795 5.805941 3.478751 40 H 12.606892 11.147348 10.546488 4.840099 3.483368 41 H 10.142614 8.740631 8.105196 2.458458 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064484 3.705583 3.552965 2.559184 1.394264 17 C 4.459352 4.652163 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596282 23 C 8.813088 7.231808 5.651255 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732282 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461002 10.047412 8.136053 7.274066 8.207311 27 C 12.716313 11.365980 9.369618 8.529810 9.398748 28 C 12.955046 11.788191 9.628093 8.811059 9.549139 29 C 11.975874 10.968654 8.711516 7.909245 8.541213 30 C 10.638035 9.598376 7.372902 6.539488 7.214832 31 C 14.323210 13.195161 10.999329 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266345 3.489341 3.786314 2.786846 2.173320 35 H 5.591686 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656446 7.964418 6.560899 5.662737 6.774211 38 H 11.453024 9.893875 8.174707 7.318415 8.343834 39 H 13.594582 12.159143 10.247208 9.414886 10.327655 40 H 12.347321 11.495644 9.162513 8.401537 8.912018 41 H 9.913362 9.037581 6.737330 5.927988 6.480435 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406803 7.599115 8.193991 7.753770 6.631125 24 C 6.516884 7.602630 7.966543 7.359498 6.275647 25 C 7.817183 8.813712 9.057130 8.390308 7.384472 26 C 8.932697 9.965343 10.302357 9.705140 8.691422 27 C 10.153944 11.123632 11.369525 10.729155 9.772016 28 C 10.391220 11.259810 11.335119 10.601964 9.725826 29 C 9.455900 10.260486 10.221263 9.417120 8.582259 30 C 8.134821 8.996833 9.025940 8.239242 7.335580 31 C 11.748575 12.569064 12.582934 11.830870 11.007347 32 H 4.706574 4.813957 5.007573 4.962010 4.780690 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857246 4.845082 3.892705 2.680177 37 H 7.259833 8.457346 9.130676 8.761681 7.655359 38 H 8.973317 10.074164 10.549262 10.039885 8.983868 39 H 11.031518 12.025123 12.331276 11.733338 10.765471 40 H 9.872036 10.579097 10.399834 9.532346 8.788149 41 H 7.472495 8.266536 8.182463 7.322480 6.456846 42 H 4.063707 5.012011 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103747 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500890 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397390 6.315799 5.202866 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153502 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753983 34 H 3.869496 4.581444 6.217317 6.556874 7.921771 35 H 5.999228 7.050547 9.126267 8.866191 9.894423 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192237 4.832313 2.704944 2.735571 2.158525 39 H 8.138341 6.859894 5.045625 4.640085 3.394282 40 H 6.933629 6.173890 5.897972 4.612335 3.394989 41 H 4.460967 3.762816 4.053944 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901558 7.094180 43 H 2.826470 3.561694 5.291476 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434491 13.670142 13.854999 12.829426 11.508835 33 H 9.625365 10.974685 11.514451 10.804060 9.431882 34 H 8.922483 10.199202 10.576860 9.754725 8.413730 35 H 11.135145 12.155775 12.068023 10.938063 9.798255 36 H 6.238316 7.306446 7.293368 6.203430 4.908007 37 H 2.876397 4.206575 5.251150 5.289071 4.302193 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292275 9.440318 9.551290 8.536417 7.252288 43 H 7.806071 9.058906 9.422072 8.615476 7.289894 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961157 4.989877 3.570839 0.000000 35 H 13.271844 5.609248 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821172 37 H 6.581517 10.688774 7.349304 6.961830 10.046828 38 H 4.567918 12.460959 9.366731 8.833871 11.410906 39 H 2.664446 14.569344 11.702435 11.008879 13.118457 40 H 2.667201 13.146649 11.418679 10.270975 11.058486 41 H 4.585073 10.736529 8.980989 7.865077 8.942033 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432927 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590568 2.205562 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525630 6.310316 4.944784 4.290253 0.000000 41 H 4.099306 4.782051 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459074 10.369242 8.874993 43 H 3.380085 6.114650 7.755268 9.875808 9.147346 41 42 43 41 H 0.000000 42 H 6.515728 0.000000 43 H 6.776029 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051672388 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 = 2822.8699495660 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3036. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1218 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3036. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1987 721. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000498 -0.000000121 -0.000000281 2 9 -0.000001644 0.000001443 0.000000647 3 9 0.000000291 -0.000000009 0.000000095 4 8 -0.000001076 0.000000044 -0.000000390 5 1 -0.000001177 0.000000324 -0.000000129 6 7 -0.000002002 -0.000000237 -0.000000928 7 7 -0.000001025 -0.000000349 -0.000000667 8 7 -0.000001103 -0.000000403 -0.000000780 9 7 0.000000567 -0.000000138 0.000000097 10 7 0.000003103 -0.000000321 0.000000842 11 6 -0.000001572 -0.000000265 -0.000000763 12 6 -0.000001680 -0.000000367 -0.000000931 13 6 -0.000000615 -0.000000512 -0.000000681 14 6 -0.000000624 -0.000000052 -0.000000312 15 6 -0.000000632 0.000000303 0.000000070 16 6 -0.000001090 0.000000740 0.000000258 17 6 -0.000001130 0.000001169 0.000000535 18 6 -0.000000707 0.000001078 0.000000693 19 6 -0.000000281 0.000000762 0.000000467 20 6 -0.000000222 0.000000278 0.000000237 21 6 -0.000000040 -0.000000085 -0.000000084 22 6 0.000000028 -0.000000140 -0.000000086 23 6 0.000000001 -0.000000187 -0.000000144 24 6 0.000000588 -0.000000173 0.000000027 25 6 0.000001091 -0.000000217 0.000000220 26 6 0.000001110 -0.000000277 0.000000185 27 6 0.000001617 -0.000000321 0.000000323 28 6 0.000002129 -0.000000256 0.000000574 29 6 0.000002150 -0.000000194 0.000000596 30 6 0.000001621 -0.000000159 0.000000427 31 6 0.000002680 -0.000000280 0.000000744 32 1 -0.000001665 -0.000000163 -0.000000740 33 1 -0.000001848 -0.000000396 -0.000001016 34 1 -0.000001489 0.000000746 0.000000093 35 1 -0.000000694 0.000001412 0.000000971 36 1 0.000000347 -0.000000130 0.000000020 37 1 -0.000000111 -0.000000177 -0.000000206 38 1 0.000000710 -0.000000292 0.000000007 39 1 0.000001628 -0.000000347 0.000000298 40 1 0.000002537 -0.000000168 0.000000769 41 1 0.000001617 -0.000000128 0.000000478 42 1 -0.000000228 -0.000000638 -0.000000624 43 1 -0.000000664 -0.000000797 -0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000888 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 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 65 DE= -1.73D-11 DEPred=-1.89D-12 R= 9.17D+00 Trust test= 9.17D+00 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00099 0.00506 0.00601 0.00764 0.01139 Eigenvalues --- 0.01209 0.01287 0.01529 0.01627 0.01842 Eigenvalues --- 0.01860 0.01887 0.01934 0.02076 0.02119 Eigenvalues --- 0.02120 0.02149 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02237 0.02254 0.02260 0.02291 Eigenvalues --- 0.02316 0.02361 0.02457 0.02496 0.02523 Eigenvalues --- 0.02612 0.03450 0.03783 0.04721 0.05342 Eigenvalues --- 0.05573 0.06439 0.06881 0.07017 0.07608 Eigenvalues --- 0.07897 0.08202 0.09284 0.12258 0.12823 Eigenvalues --- 0.15446 0.15823 0.15918 0.15971 0.15999 Eigenvalues --- 0.16003 0.16005 0.16017 0.16132 0.16155 Eigenvalues --- 0.16306 0.17678 0.19772 0.21720 0.22059 Eigenvalues --- 0.22652 0.23001 0.23478 0.23613 0.23708 Eigenvalues --- 0.23968 0.24381 0.24751 0.24899 0.24989 Eigenvalues --- 0.25304 0.25487 0.25849 0.26136 0.26786 Eigenvalues --- 0.28113 0.29566 0.32865 0.33715 0.34836 Eigenvalues --- 0.34907 0.35429 0.35500 0.35803 0.35866 Eigenvalues --- 0.35878 0.35922 0.35955 0.36120 0.36228 Eigenvalues --- 0.36341 0.36454 0.36923 0.38529 0.40829 Eigenvalues --- 0.41131 0.41472 0.42196 0.42465 0.42983 Eigenvalues --- 0.43767 0.45138 0.45280 0.46224 0.46563 Eigenvalues --- 0.46745 0.47251 0.47363 0.47919 0.49824 Eigenvalues --- 0.50384 0.52232 0.52403 0.52720 0.53666 Eigenvalues --- 0.53762 0.54704 0.55669 0.56533 0.57042 Eigenvalues --- 0.60864 0.67107 1.28880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-4.81624792D-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= 9.89287957D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 -0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 -0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 -0.00000 0.00000 -0.00000 -0.00000 1.29197 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0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 0.00000 0.00000 -2.93628 D33 -2.99295 -0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 -0.00000 0.00000 0.00000 0.00000 -0.89022 D37 -2.98596 0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 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-0.00000 -0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00001 -0.00001 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07503 -0.00000 0.00000 -0.00005 -0.00005 -3.07507 D80 0.06711 -0.00000 0.00000 -0.00005 -0.00005 0.06707 D81 0.07816 -0.00000 0.00000 -0.00005 -0.00005 0.07811 D82 -3.06288 -0.00000 0.00000 -0.00005 -0.00005 -3.06293 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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=-5.158620D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233486 5.334818 7.763217 2 9 0 -0.209881 7.357442 1.458847 3 9 0 3.035379 10.100014 4.839441 4 8 0 2.786685 5.893094 5.091418 5 1 0 1.841225 5.708165 5.039603 6 7 0 4.846992 6.242497 1.499958 7 7 0 4.806158 8.242558 2.548194 8 7 0 4.711676 7.233168 3.441761 9 7 0 1.918374 7.707936 8.768187 10 7 0 -0.159769 9.190525 15.909505 11 6 0 4.889048 7.595874 1.403997 12 6 0 4.725136 6.052928 2.797279 13 6 0 4.466993 7.506997 4.832558 14 6 0 2.978497 7.285977 5.179772 15 6 0 2.077010 8.054422 4.163792 16 6 0 1.283489 7.344919 3.263292 17 6 0 0.549882 8.050008 2.326601 18 6 0 0.525036 9.443447 2.307307 19 6 0 1.348605 10.127429 3.174046 20 6 0 2.124181 9.440046 4.058439 21 6 0 2.626815 7.812877 6.505994 22 6 0 2.252299 7.097362 7.625953 23 6 0 1.777291 5.495467 9.377439 24 6 0 1.657977 6.836584 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068347 6.441361 12.147556 27 6 0 0.700262 6.918349 13.391481 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732299 9.179791 12.523080 30 6 0 1.099840 8.692675 11.283600 31 6 0 0.149369 8.788418 14.867562 32 1 0 4.989776 8.118166 0.467341 33 1 0 4.646985 5.111133 3.311737 34 1 0 1.269200 6.266395 3.229063 35 1 0 -0.182948 9.937115 1.649701 36 1 0 2.643798 8.886339 6.628800 37 1 0 1.608254 4.622605 9.985546 38 1 0 1.201667 5.377077 12.017772 39 1 0 0.545625 6.235927 14.214076 40 1 0 0.599974 10.240739 12.676288 41 1 0 1.258140 9.368512 10.456551 42 1 0 4.749545 8.536209 5.018569 43 1 0 5.061620 6.838382 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178489 5.414288 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331054 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191210 4.231711 10 N 9.325028 14.566545 11.557788 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085900 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645538 4.170585 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054425 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803776 8.406158 7.283019 7.187344 27 C 6.044477 11.975346 9.418766 8.619476 8.515880 28 C 6.747294 12.183397 9.274122 9.108668 9.022126 29 C 6.300292 11.252818 8.073989 8.381676 8.323722 30 C 4.995343 10.001199 6.874161 7.001872 6.960205 31 C 8.169615 13.489640 10.517250 10.531444 10.437390 32 H 8.280940 5.347730 5.182918 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348769 34 H 4.728239 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835368 8.786186 7.124110 7.015234 39 H 6.728629 12.826708 10.440968 9.400147 9.280521 40 H 7.132650 11.610351 8.207751 9.011880 8.966823 41 H 4.947326 9.335854 5.936801 6.572643 6.563647 42 H 4.910453 6.217477 2.327217 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033137 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441607 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256894 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852586 4.620137 12.010649 16 C 4.125921 3.704904 3.434647 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594226 13.649164 18 C 5.438492 4.452883 4.868293 6.833473 13.621774 19 C 5.489443 3.987368 4.445072 6.121519 12.858651 20 C 4.917706 3.302698 3.456259 5.022379 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798043 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299958 10.457690 9.470568 3.707681 4.818551 27 C 12.611918 11.669995 10.732543 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127144 10.815410 10.104214 4.203850 3.501968 30 C 10.759376 9.499827 8.756138 2.822590 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973785 4.108391 3.581973 5.760327 13.091452 35 H 6.242829 5.345090 5.871980 7.749686 14.279354 36 H 6.176486 4.662789 4.143224 2.547910 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686682 38 H 11.165203 10.529779 9.450566 4.062805 5.616180 39 H 13.422019 12.580601 11.592810 5.805942 3.478751 40 H 12.606882 11.147332 10.546472 4.840096 3.483368 41 H 10.142603 8.740613 8.105176 2.458454 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964196 43 H 4.002418 3.235544 2.078259 4.651190 11.922920 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705582 3.552965 2.559184 1.394264 17 C 4.459350 4.652162 4.681713 3.823938 2.389019 18 C 4.824324 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981317 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461009 10.047421 8.136066 7.274068 8.207305 27 C 12.716318 11.365988 9.369629 8.529811 9.398742 28 C 12.955045 11.788191 9.628092 8.811058 9.549138 29 C 11.975866 10.968647 8.711504 7.909243 8.541218 30 C 10.638027 9.598368 7.372889 6.539485 7.214838 31 C 14.323208 13.195161 10.999328 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075989 2.843494 3.317130 3.999215 34 H 4.266343 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662629 37 H 9.656445 7.964418 6.560899 5.662737 6.774210 38 H 11.453037 9.893892 8.174730 7.318420 8.343824 39 H 13.594591 12.159155 10.247225 9.414888 10.327646 40 H 12.347309 11.495632 9.162494 8.401533 8.912026 41 H 9.913349 9.037567 6.737305 5.927983 6.480447 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475790 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516884 7.602629 7.966542 7.359498 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384471 26 C 8.932685 9.965325 10.302340 9.705129 8.691416 27 C 10.153932 11.123617 11.369509 10.729144 9.772010 28 C 10.391220 11.259809 11.335117 10.601962 9.725824 29 C 9.455911 10.260501 10.221276 9.417127 8.582262 30 C 8.134833 8.996849 9.025956 8.239251 7.335584 31 C 11.748574 12.569063 12.582932 11.830868 11.007345 32 H 4.706571 4.813954 5.007570 4.962008 4.780688 33 H 4.037976 5.137483 6.063687 6.005123 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973295 10.074135 10.549234 10.039867 8.983860 39 H 11.031499 12.025097 12.331251 11.733321 10.765463 40 H 9.872056 10.579123 10.399859 9.532361 8.788154 41 H 7.472520 8.266570 8.182496 7.322501 6.456856 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719849 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785637 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092270 4.153500 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944955 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753985 34 H 3.869497 4.581445 6.217316 6.556874 7.921771 35 H 5.999228 7.050548 9.126266 8.866191 9.894421 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192243 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640086 3.394282 40 H 6.933623 6.173888 5.897974 4.612335 3.394990 41 H 4.460961 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434496 13.670146 13.854998 12.829419 11.508827 33 H 9.625375 10.974693 11.514453 10.804054 9.431875 34 H 8.922470 10.199190 10.576860 9.754737 8.413744 35 H 11.135125 12.155757 12.068022 10.938080 9.798274 36 H 6.238320 7.306448 7.293367 6.203425 4.908001 37 H 2.876397 4.206576 5.251153 5.289076 4.302197 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292289 9.440330 9.551288 8.536402 7.252272 43 H 7.806090 9.058922 9.422072 8.615460 7.289876 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961157 4.989875 3.570840 0.000000 35 H 13.271842 5.609245 7.027142 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506866 5.821173 37 H 6.581521 10.688773 7.349304 6.961829 10.046827 38 H 4.567918 12.460971 9.366749 8.833847 11.410872 39 H 2.664446 14.569352 11.702448 11.008860 13.118427 40 H 2.667201 13.146637 11.418668 10.270996 11.058517 41 H 4.585073 10.736517 8.980975 7.865103 8.942072 42 H 10.873265 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590575 2.205557 0.000000 39 H 8.304422 4.648919 2.447808 0.000000 40 H 6.525622 6.310321 4.944784 4.290253 0.000000 41 H 4.099295 4.782056 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459102 10.369262 8.874967 43 H 3.380085 6.114650 7.755303 9.875834 9.147319 41 42 43 41 H 0.000000 42 H 6.515696 0.000000 43 H 6.775994 1.779838 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): 0.3357450 0.0584791 0.0557241 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 2822.9052121179 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 = 2822.8699944437 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2652. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3200 1100. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2652. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2480 1690. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000537 -0.000000154 -0.000000333 2 9 -0.000001621 0.000001472 0.000000668 3 9 0.000000231 -0.000000034 0.000000047 4 8 -0.000001100 -0.000000014 -0.000000382 5 1 -0.000001143 0.000000340 -0.000000136 6 7 -0.000002019 -0.000000259 -0.000000908 7 7 -0.000001070 -0.000000348 -0.000000682 8 7 -0.000001100 -0.000000440 -0.000000737 9 7 0.000000564 -0.000000152 0.000000072 10 7 0.000003099 -0.000000310 0.000000869 11 6 -0.000001523 -0.000000238 -0.000000770 12 6 -0.000001690 -0.000000355 -0.000000962 13 6 -0.000000610 -0.000000517 -0.000000676 14 6 -0.000000541 -0.000000086 -0.000000232 15 6 -0.000000648 0.000000431 0.000000070 16 6 -0.000001160 0.000000721 0.000000198 17 6 -0.000001176 0.000001023 0.000000484 18 6 -0.000000683 0.000001138 0.000000696 19 6 -0.000000165 0.000000681 0.000000601 20 6 -0.000000209 0.000000407 0.000000203 21 6 -0.000000047 -0.000000123 -0.000000093 22 6 0.000000072 -0.000000068 -0.000000083 23 6 0.000000021 -0.000000147 -0.000000105 24 6 0.000000526 -0.000000185 0.000000036 25 6 0.000001111 -0.000000212 0.000000238 26 6 0.000001115 -0.000000262 0.000000171 27 6 0.000001643 -0.000000295 0.000000338 28 6 0.000002138 -0.000000258 0.000000549 29 6 0.000002123 -0.000000209 0.000000587 30 6 0.000001612 -0.000000170 0.000000452 31 6 0.000002681 -0.000000300 0.000000706 32 1 -0.000001664 -0.000000163 -0.000000740 33 1 -0.000001860 -0.000000390 -0.000001005 34 1 -0.000001488 0.000000748 0.000000099 35 1 -0.000000732 0.000001424 0.000000943 36 1 0.000000361 -0.000000128 0.000000015 37 1 -0.000000111 -0.000000191 -0.000000193 38 1 0.000000733 -0.000000301 0.000000005 39 1 0.000001639 -0.000000342 0.000000299 40 1 0.000002527 -0.000000182 0.000000767 41 1 0.000001597 -0.000000130 0.000000470 42 1 -0.000000222 -0.000000637 -0.000000622 43 1 -0.000000673 -0.000000783 -0.000000924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003099 RMS 0.000000888 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 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 66 DE= 3.64D-12 DEPred=-5.16D-12 R=-7.05D-01 Trust test=-7.05D-01 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00504 0.00597 0.00767 0.01137 Eigenvalues --- 0.01207 0.01284 0.01530 0.01627 0.01842 Eigenvalues --- 0.01864 0.01892 0.01929 0.02077 0.02119 Eigenvalues --- 0.02121 0.02152 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02237 0.02254 0.02260 0.02293 Eigenvalues --- 0.02318 0.02361 0.02457 0.02496 0.02523 Eigenvalues --- 0.02613 0.03451 0.03782 0.04741 0.05344 Eigenvalues --- 0.05572 0.06442 0.06886 0.07028 0.07603 Eigenvalues --- 0.07902 0.08206 0.09286 0.12262 0.12824 Eigenvalues --- 0.15451 0.15828 0.15918 0.15971 0.15998 Eigenvalues --- 0.16003 0.16005 0.16017 0.16133 0.16156 Eigenvalues --- 0.16307 0.17685 0.19769 0.21713 0.22059 Eigenvalues --- 0.22662 0.23001 0.23471 0.23616 0.23719 Eigenvalues --- 0.23967 0.24382 0.24761 0.24901 0.24986 Eigenvalues --- 0.25304 0.25494 0.25850 0.26133 0.26800 Eigenvalues --- 0.28127 0.29561 0.32868 0.33742 0.34843 Eigenvalues --- 0.34906 0.35427 0.35503 0.35804 0.35866 Eigenvalues --- 0.35878 0.35922 0.35955 0.36120 0.36229 Eigenvalues --- 0.36340 0.36456 0.36918 0.38539 0.40834 Eigenvalues --- 0.41127 0.41458 0.42198 0.42468 0.42983 Eigenvalues --- 0.43766 0.45135 0.45272 0.46225 0.46551 Eigenvalues --- 0.46747 0.47251 0.47367 0.47932 0.49833 Eigenvalues --- 0.50389 0.52226 0.52418 0.52722 0.53674 Eigenvalues --- 0.53764 0.54701 0.55660 0.56546 0.57042 Eigenvalues --- 0.60870 0.67129 1.28878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-5.22245330D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00166264D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 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-3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89022 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 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0.00000 0.00000 0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00001 0.00001 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07507 0.00000 0.00000 0.00005 0.00005 -3.07503 D80 0.06707 0.00000 0.00000 0.00005 0.00005 0.06711 D81 0.07811 0.00000 0.00000 0.00005 0.00005 0.07816 D82 -3.06293 0.00000 0.00000 0.00005 0.00005 -3.06288 D83 -3.13840 -0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.223105D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233471 5.334818 7.763214 2 9 0 -0.209881 7.357465 1.458845 3 9 0 3.035397 10.100012 4.839443 4 8 0 2.786674 5.893093 5.091416 5 1 0 1.841214 5.708170 5.039599 6 7 0 4.846987 6.242487 1.499958 7 7 0 4.806165 8.242547 2.548196 8 7 0 4.711675 7.233157 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159766 9.190522 15.909507 11 6 0 4.889053 7.595863 1.403999 12 6 0 4.725128 6.052917 2.797279 13 6 0 4.466993 7.506986 4.832559 14 6 0 2.978496 7.285975 5.179771 15 6 0 2.077014 8.054427 4.163792 16 6 0 1.283489 7.344930 3.263291 17 6 0 0.549887 8.050025 2.326600 18 6 0 0.525049 9.443465 2.307308 19 6 0 1.348623 10.127440 3.174048 20 6 0 2.124195 9.440050 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252294 7.097362 7.625952 23 6 0 1.777278 5.495467 9.377437 24 6 0 1.657972 6.836584 9.749516 25 6 0 1.270648 7.320233 11.080424 26 6 0 1.068396 6.441365 12.147568 27 6 0 0.700312 6.918352 13.391494 28 6 0 0.530013 8.292024 13.583792 29 6 0 0.732248 9.179786 12.523068 30 6 0 1.099788 8.692672 11.283587 31 6 0 0.149371 8.788415 14.867563 32 1 0 4.989787 8.118155 0.467344 33 1 0 4.646969 5.111122 3.311736 34 1 0 1.269192 6.266406 3.229061 35 1 0 -0.182931 9.937138 1.649702 36 1 0 2.643805 8.886337 6.628801 37 1 0 1.608232 4.622607 9.985543 38 1 0 1.201759 5.377085 12.017794 39 1 0 0.545716 6.235933 14.214099 40 1 0 0.599884 10.240731 12.676267 41 1 0 1.258049 9.368506 10.456529 42 1 0 4.749552 8.536196 5.018571 43 1 0 5.061616 6.838367 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221791 0.000000 5 H 2.776930 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178492 5.414289 4.155181 4.674315 7 N 6.501543 5.208721 3.440292 4.008272 4.628292 8 N 5.331054 5.307459 3.603093 2.867535 3.621907 9 N 2.596334 7.620942 4.733369 4.191211 4.231712 10 N 9.325027 14.566545 11.557792 11.686986 11.588167 11 C 7.252866 5.104799 4.637789 4.573453 5.105908 12 C 5.602190 5.277079 4.837831 3.007692 3.669306 13 C 4.277345 5.768661 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776588 2.478974 17 C 6.305837 1.345320 4.085901 4.159301 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807577 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964467 23 C 1.685121 8.373764 6.586203 4.421195 4.343520 24 C 2.555758 8.514424 6.054426 4.884879 4.846671 25 C 3.984066 9.734892 7.056298 6.340606 6.278205 26 C 4.669519 10.803797 8.406156 7.283019 7.187353 27 C 6.044476 11.975365 9.418766 8.619476 8.515888 28 C 6.747293 12.183397 9.274125 9.108668 9.022127 29 C 6.300291 11.252799 8.073995 8.381675 8.323715 30 C 4.995342 10.001178 6.874167 7.001872 6.960198 31 C 8.169613 13.489640 10.517253 10.531444 10.437391 32 H 8.280940 5.347734 5.182919 5.584501 6.052029 33 H 5.068597 5.662884 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137262 7.649909 5.191853 5.069032 38 H 4.378089 10.835406 8.786181 7.124109 7.015249 39 H 6.728628 12.826739 10.440966 9.400148 9.280533 40 H 7.132649 11.610318 8.207760 9.011880 8.966812 41 H 4.947326 9.335813 5.936810 6.572642 6.563632 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584632 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248752 3.177075 2.852587 4.620137 12.010650 16 C 4.125923 3.704906 3.434648 5.553263 12.861415 17 C 4.734512 4.266389 4.385356 6.594225 13.649165 18 C 5.438494 4.452885 4.868294 6.833473 13.621776 19 C 5.489444 3.987369 4.445072 6.121519 12.858654 20 C 4.917707 3.302699 3.456259 5.022379 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299156 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378389 2.432346 5.372533 26 C 11.299951 10.457682 9.470558 3.707679 4.818551 27 C 12.611912 11.669989 10.732535 4.845832 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127150 10.815419 10.104223 4.203852 3.501967 30 C 10.759382 9.499837 8.756148 2.822592 4.820111 31 C 14.395910 13.181446 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313439 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973787 4.108392 3.581974 5.760326 13.091451 35 H 6.242831 5.345092 5.871981 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699694 37 H 9.225979 8.868194 7.698532 3.331277 7.686678 38 H 11.165190 10.529762 9.450547 4.062801 5.616180 39 H 13.422010 12.580589 11.592795 5.805941 3.478751 40 H 12.606892 11.147348 10.546488 4.840099 3.483368 41 H 10.142614 8.740631 8.105196 2.458458 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922920 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242962 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064484 3.705583 3.552965 2.559184 1.394264 17 C 4.459353 4.652163 4.681713 3.823938 2.389019 18 C 4.824327 5.420014 5.066139 4.350311 2.790081 19 C 4.698575 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417961 22 C 6.775965 5.524659 3.588276 2.558660 3.596282 23 C 8.813088 7.231808 5.651255 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461002 10.047412 8.136053 7.274066 8.207311 27 C 12.716313 11.365980 9.369618 8.529810 9.398747 28 C 12.955046 11.788191 9.628092 8.811059 9.549139 29 C 11.975874 10.968654 8.711516 7.909245 8.541213 30 C 10.638035 9.598376 7.372902 6.539488 7.214832 31 C 14.323210 13.195161 10.999329 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075989 2.843494 3.317129 3.999214 34 H 4.266345 3.489342 3.786314 2.786846 2.173320 35 H 5.591687 6.363423 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656446 7.964419 6.560899 5.662737 6.774210 38 H 11.453024 9.893875 8.174707 7.318415 8.343834 39 H 13.594582 12.159143 10.247208 9.414886 10.327655 40 H 12.347321 11.495644 9.162513 8.401537 8.912018 41 H 9.913362 9.037581 6.737330 5.927988 6.480435 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406803 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817183 8.813712 9.057129 8.390308 7.384472 26 C 8.932697 9.965342 10.302356 9.705140 8.691422 27 C 10.153943 11.123632 11.369525 10.729154 9.772016 28 C 10.391220 11.259810 11.335119 10.601964 9.725826 29 C 9.455900 10.260486 10.221263 9.417119 8.582259 30 C 8.134821 8.996833 9.025940 8.239241 7.335580 31 C 11.748575 12.569064 12.582934 11.830870 11.007347 32 H 4.706574 4.813958 5.007574 4.962011 4.780690 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857246 4.845082 3.892705 2.680177 37 H 7.259833 8.457346 9.130676 8.761681 7.655359 38 H 8.973317 10.074164 10.549261 10.039884 8.983868 39 H 11.031517 12.025122 12.331275 11.733337 10.765471 40 H 9.872037 10.579097 10.399834 9.532346 8.788149 41 H 7.472495 8.266536 8.182463 7.322480 6.456846 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395574 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500890 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397390 6.315799 5.202866 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153502 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753983 34 H 3.869496 4.581444 6.217316 6.556874 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192237 4.832313 2.704944 2.735571 2.158525 39 H 8.138341 6.859894 5.045625 4.640085 3.394282 40 H 6.933629 6.173890 5.897972 4.612335 3.394989 41 H 4.460968 3.762816 4.053944 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901558 7.094180 43 H 2.826470 3.561694 5.291477 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434491 13.670142 13.855000 12.829426 11.508835 33 H 9.625365 10.974685 11.514451 10.804060 9.431882 34 H 8.922483 10.199201 10.576860 9.754725 8.413730 35 H 11.135144 12.155775 12.068023 10.938063 9.798255 36 H 6.238316 7.306446 7.293368 6.203430 4.908007 37 H 2.876397 4.206575 5.251150 5.289071 4.302193 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292275 9.440318 9.551289 8.536417 7.252288 43 H 7.806072 9.058906 9.422072 8.615476 7.289894 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961157 4.989878 3.570840 0.000000 35 H 13.271844 5.609249 7.027142 4.251741 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821172 37 H 6.581517 10.688774 7.349304 6.961830 10.046827 38 H 4.567918 12.460960 9.366731 8.833870 11.410906 39 H 2.664446 14.569344 11.702435 11.008878 13.118456 40 H 2.667201 13.146649 11.418679 10.270976 11.058485 41 H 4.585073 10.736529 8.980988 7.865077 8.942033 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432927 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590568 2.205562 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525630 6.310316 4.944784 4.290253 0.000000 41 H 4.099306 4.782051 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459074 10.369242 8.874993 43 H 3.380085 6.114650 7.755268 9.875808 9.147346 41 42 43 41 H 0.000000 42 H 6.515728 0.000000 43 H 6.776028 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051519019 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 = 2822.8699342297 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2115. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3432 1155. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1712 542. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000488 -0.000000123 -0.000000289 2 9 -0.000001646 0.000001444 0.000000650 3 9 0.000000289 -0.000000014 0.000000093 4 8 -0.000001076 0.000000059 -0.000000391 5 1 -0.000001182 0.000000323 -0.000000129 6 7 -0.000002008 -0.000000238 -0.000000920 7 7 -0.000001018 -0.000000340 -0.000000663 8 7 -0.000001103 -0.000000396 -0.000000779 9 7 0.000000564 -0.000000143 0.000000111 10 7 0.000003100 -0.000000321 0.000000844 11 6 -0.000001574 -0.000000275 -0.000000758 12 6 -0.000001672 -0.000000374 -0.000000944 13 6 -0.000000614 -0.000000503 -0.000000694 14 6 -0.000000625 -0.000000074 -0.000000309 15 6 -0.000000637 0.000000326 0.000000062 16 6 -0.000001085 0.000000732 0.000000264 17 6 -0.000001129 0.000001161 0.000000535 18 6 -0.000000711 0.000001079 0.000000690 19 6 -0.000000272 0.000000762 0.000000473 20 6 -0.000000224 0.000000272 0.000000243 21 6 -0.000000043 -0.000000077 -0.000000072 22 6 0.000000018 -0.000000140 -0.000000096 23 6 -0.000000003 -0.000000188 -0.000000135 24 6 0.000000606 -0.000000166 0.000000018 25 6 0.000001084 -0.000000219 0.000000218 26 6 0.000001107 -0.000000272 0.000000192 27 6 0.000001612 -0.000000321 0.000000318 28 6 0.000002127 -0.000000254 0.000000574 29 6 0.000002154 -0.000000201 0.000000598 30 6 0.000001618 -0.000000157 0.000000434 31 6 0.000002689 -0.000000281 0.000000733 32 1 -0.000001665 -0.000000162 -0.000000738 33 1 -0.000001846 -0.000000395 -0.000001019 34 1 -0.000001487 0.000000744 0.000000090 35 1 -0.000000694 0.000001415 0.000000968 36 1 0.000000348 -0.000000133 0.000000017 37 1 -0.000000114 -0.000000175 -0.000000210 38 1 0.000000708 -0.000000291 0.000000009 39 1 0.000001627 -0.000000345 0.000000298 40 1 0.000002539 -0.000000169 0.000000771 41 1 0.000001621 -0.000000128 0.000000479 42 1 -0.000000230 -0.000000640 -0.000000624 43 1 -0.000000665 -0.000000799 -0.000000913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003100 RMS 0.000000888 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 0.000000018 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 67 DE= -3.00D-11 DEPred=-5.22D-12 R= 5.75D+00 Trust test= 5.75D+00 RLast= 9.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00506 0.00600 0.00759 0.01139 Eigenvalues --- 0.01210 0.01288 0.01528 0.01628 0.01842 Eigenvalues --- 0.01858 0.01886 0.01936 0.02076 0.02119 Eigenvalues --- 0.02120 0.02148 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02237 0.02254 0.02260 0.02289 Eigenvalues --- 0.02317 0.02361 0.02458 0.02496 0.02523 Eigenvalues --- 0.02613 0.03453 0.03783 0.04721 0.05343 Eigenvalues --- 0.05573 0.06440 0.06883 0.07020 0.07603 Eigenvalues --- 0.07897 0.08202 0.09285 0.12259 0.12824 Eigenvalues --- 0.15449 0.15818 0.15918 0.15972 0.15999 Eigenvalues --- 0.16003 0.16005 0.16017 0.16133 0.16156 Eigenvalues --- 0.16307 0.17674 0.19773 0.21716 0.22060 Eigenvalues --- 0.22645 0.23001 0.23476 0.23611 0.23707 Eigenvalues --- 0.23968 0.24381 0.24752 0.24898 0.24988 Eigenvalues --- 0.25305 0.25491 0.25849 0.26138 0.26801 Eigenvalues --- 0.28130 0.29577 0.32855 0.33730 0.34839 Eigenvalues --- 0.34907 0.35430 0.35500 0.35803 0.35866 Eigenvalues --- 0.35878 0.35922 0.35955 0.36120 0.36230 Eigenvalues --- 0.36342 0.36455 0.36927 0.38512 0.40829 Eigenvalues --- 0.41140 0.41475 0.42197 0.42469 0.42983 Eigenvalues --- 0.43765 0.45137 0.45280 0.46225 0.46563 Eigenvalues --- 0.46748 0.47251 0.47366 0.47930 0.49844 Eigenvalues --- 0.50395 0.52238 0.52406 0.52724 0.53662 Eigenvalues --- 0.53766 0.54707 0.55675 0.56555 0.57041 Eigenvalues --- 0.60875 0.67126 1.28879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-7.02325475D-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= 9.97411819D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 -0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 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0.00000 -0.00000 -0.00000 1.03035 D45 0.09162 -0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 0.00000 0.00000 -3.03115 D47 -1.97014 -0.00000 0.00000 -0.00000 -0.00000 -1.97014 D48 1.19028 -0.00000 0.00000 0.00000 0.00000 1.19028 D49 2.21914 -0.00000 0.00000 -0.00000 -0.00000 2.21914 D50 -0.90362 -0.00000 0.00000 0.00000 0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 0.00000 0.00000 3.04243 D55 0.04918 -0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 -0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 0.00000 0.00000 0.00000 0.00000 -0.06331 D61 0.06371 0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 0.00000 0.00000 -0.00000 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0.06706 D81 0.07816 -0.00000 0.00000 -0.00006 -0.00006 0.07810 D82 -3.06288 -0.00000 0.00000 -0.00006 -0.00006 -3.06294 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00894 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00001 -0.00001 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14052 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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=-7.681665D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233490 5.334818 7.763218 2 9 0 -0.209882 7.357437 1.458848 3 9 0 3.035376 10.100014 4.839440 4 8 0 2.786687 5.893094 5.091418 5 1 0 1.841228 5.708163 5.039603 6 7 0 4.846993 6.242500 1.499958 7 7 0 4.806156 8.242561 2.548193 8 7 0 4.711676 7.233171 3.441761 9 7 0 1.918375 7.707936 8.768187 10 7 0 -0.159770 9.190526 15.909505 11 6 0 4.889048 7.595876 1.403997 12 6 0 4.725138 6.052930 2.797279 13 6 0 4.466993 7.507000 4.832558 14 6 0 2.978498 7.285977 5.179772 15 6 0 2.077010 8.054421 4.163792 16 6 0 1.283489 7.344916 3.263292 17 6 0 0.549881 8.050004 2.326602 18 6 0 0.525032 9.443443 2.307308 19 6 0 1.348600 10.127427 3.174046 20 6 0 2.124179 9.440044 4.058438 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252300 7.097362 7.625953 23 6 0 1.777294 5.495466 9.377440 24 6 0 1.657978 6.836583 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068336 6.441360 12.147553 27 6 0 0.700250 6.918349 13.391478 28 6 0 0.530013 8.292026 13.583791 29 6 0 0.732310 9.179792 12.523083 30 6 0 1.099851 8.692676 11.283602 31 6 0 0.149368 8.788418 14.867561 32 1 0 4.989775 8.118168 0.467341 33 1 0 4.646989 5.111136 3.311737 34 1 0 1.269201 6.266392 3.229064 35 1 0 -0.182953 9.937110 1.649702 36 1 0 2.643797 8.886339 6.628800 37 1 0 1.608258 4.622605 9.985547 38 1 0 1.201646 5.377075 12.017767 39 1 0 0.545604 6.235926 14.214070 40 1 0 0.599994 10.240741 12.676293 41 1 0 1.258160 9.368514 10.456556 42 1 0 4.749544 8.536212 5.018568 43 1 0 5.061622 6.838386 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414288 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008272 4.628292 8 N 5.331055 5.307459 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325029 14.566544 11.557788 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669308 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835112 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085900 4.159300 3.809485 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753241 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170585 2.856519 2.964466 23 C 1.685121 8.373762 6.586203 4.421195 4.343518 24 C 2.555758 8.514422 6.054425 4.884880 4.846670 25 C 3.984066 9.734890 7.056297 6.340606 6.278204 26 C 4.669520 10.803770 8.406159 7.283019 7.187342 27 C 6.044477 11.975341 9.418767 8.619476 8.515879 28 C 6.747294 12.183396 9.274122 9.108669 9.022126 29 C 6.300292 11.252821 8.073988 8.381676 8.323723 30 C 4.995343 10.001203 6.874160 7.001873 6.960207 31 C 8.169615 13.489639 10.517249 10.531445 10.437390 32 H 8.280940 5.347731 5.182918 5.584500 6.052029 33 H 5.068599 5.662884 5.460776 2.690622 3.348769 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024672 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368008 3.642864 37 H 2.415969 9.137260 7.649908 5.191853 5.069030 38 H 4.378090 10.835359 8.786188 7.124110 7.015230 39 H 6.728629 12.826700 10.440969 9.400147 9.280518 40 H 7.132650 11.610358 8.207750 9.011881 8.966825 41 H 4.947327 9.335862 5.936799 6.572644 6.563651 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033137 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441607 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852586 4.620137 12.010648 16 C 4.125922 3.704904 3.434648 5.553263 12.861414 17 C 4.734511 4.266388 4.385355 6.594225 13.649163 18 C 5.438493 4.452883 4.868293 6.833473 13.621772 19 C 5.489443 3.987368 4.445072 6.121518 12.858650 20 C 4.917706 3.302698 3.456259 5.022378 12.071721 21 C 5.696988 4.538539 3.751297 2.372850 9.903988 22 C 6.707536 5.798043 4.855352 1.337537 8.877873 23 C 8.487393 7.959845 6.845619 2.299155 7.750713 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299959 10.457692 9.470571 3.707681 4.818551 27 C 12.611919 11.669997 10.732545 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127143 10.815407 10.104212 4.203850 3.501968 30 C 10.759374 9.499825 8.756136 2.822589 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860351 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581974 5.760326 13.091451 35 H 6.242830 5.345090 5.871981 7.749685 14.279352 36 H 6.176486 4.662788 4.143224 2.547910 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686683 38 H 11.165206 10.529783 9.450571 4.062805 5.616180 39 H 13.422021 12.580603 11.592813 5.805942 3.478751 40 H 12.606880 11.147328 10.546469 4.840096 3.483368 41 H 10.142600 8.740609 8.105172 2.458453 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964196 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681713 3.823938 2.389019 18 C 4.824325 5.420014 5.066139 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813089 7.231809 5.651257 4.719029 5.815513 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002074 26 C 11.461010 10.047423 8.136069 7.274069 8.207303 27 C 12.716320 11.365990 9.369631 8.529812 9.398740 28 C 12.955045 11.788192 9.628092 8.811058 9.549137 29 C 11.975865 10.968646 8.711502 7.909242 8.541218 30 C 10.638026 9.598367 7.372886 6.539485 7.214839 31 C 14.323208 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075989 2.843494 3.317130 3.999215 34 H 4.266343 3.489342 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662629 37 H 9.656445 7.964419 6.560899 5.662736 6.774210 38 H 11.453041 9.893896 8.174736 7.318421 8.343822 39 H 13.594593 12.159158 10.247229 9.414889 10.327643 40 H 12.347306 11.495629 9.162489 8.401532 8.912028 41 H 9.913346 9.037564 6.737299 5.927982 6.480450 42 H 3.737488 3.331877 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599113 8.193989 7.753768 6.631123 24 C 6.516883 7.602628 7.966541 7.359497 6.275646 25 C 7.817182 8.813710 9.057127 8.390306 7.384470 26 C 8.932681 9.965321 10.302335 9.705126 8.691415 27 C 10.153929 11.123612 11.369505 10.729141 9.772009 28 C 10.391219 11.259808 11.335116 10.601960 9.725824 29 C 9.455913 10.260503 10.221279 9.417128 8.582262 30 C 8.134836 8.996853 9.025959 8.239253 7.335584 31 C 11.748574 12.569062 12.582931 11.830866 11.007344 32 H 4.706571 4.813954 5.007570 4.962008 4.780688 33 H 4.037976 5.137484 6.063687 6.005123 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259832 8.457344 9.130675 8.761680 7.655358 38 H 8.973290 10.074127 10.549227 10.039862 8.983858 39 H 11.031495 12.025091 12.331245 11.733317 10.765460 40 H 9.872059 10.579128 10.399864 9.532363 8.788155 41 H 7.472525 8.266576 8.182502 7.322505 6.456858 42 H 4.063707 5.012011 5.101030 4.183377 2.937909 43 H 4.395573 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011415 4.719849 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202869 4.253500 2.785637 29 C 6.454685 5.534326 4.955938 3.747019 2.414340 30 C 5.092269 4.153500 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319031 6.721280 7.304545 8.753985 34 H 3.869497 4.581445 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126264 8.866189 9.894420 36 H 1.080597 2.085192 4.450154 3.861634 4.914792 37 H 4.829346 3.479496 1.077151 2.227080 2.930858 38 H 6.192244 4.832317 2.704943 2.735573 2.158525 39 H 8.138345 6.859896 5.045625 4.640086 3.394282 40 H 6.933622 6.173887 5.897974 4.612335 3.394990 41 H 4.460960 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482146 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434497 13.670147 13.854998 12.829418 11.508826 33 H 9.625378 10.974696 11.514453 10.804053 9.431874 34 H 8.922467 10.199187 10.576860 9.754739 8.413746 35 H 11.135119 12.155751 12.068020 10.938083 9.798278 36 H 6.238320 7.306448 7.293366 6.203424 4.908000 37 H 2.876397 4.206577 5.251154 5.289077 4.302198 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292293 9.440333 9.551288 8.536398 7.252268 43 H 7.806095 9.058926 9.422073 8.615457 7.289872 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933989 4.153353 0.000000 34 H 11.961157 4.989875 3.570840 0.000000 35 H 13.271840 5.609245 7.027142 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506866 5.821172 37 H 6.581522 10.688773 7.349305 6.961829 10.046826 38 H 4.567918 12.460973 9.366753 8.833842 11.410864 39 H 2.664446 14.569354 11.702452 11.008855 13.118419 40 H 2.667201 13.146635 11.418666 10.271000 11.058522 41 H 4.585073 10.736514 8.980972 7.865108 8.942080 42 H 10.873265 4.576695 3.828176 4.524068 6.135251 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590577 2.205556 0.000000 39 H 8.304423 4.648919 2.447808 0.000000 40 H 6.525620 6.310323 4.944784 4.290253 0.000000 41 H 4.099293 4.782058 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459108 10.369267 8.874961 43 H 3.380085 6.114650 7.755311 9.875840 9.147314 41 42 43 41 H 0.000000 42 H 6.515689 0.000000 43 H 6.775987 1.779838 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): 0.3357449 0.0584791 0.0557241 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 2822.9052162788 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 = 2822.8699986051 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 2055 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1987 721. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000544 -0.000000168 -0.000000345 2 9 -0.000001618 0.000001480 0.000000677 3 9 0.000000228 -0.000000027 0.000000050 4 8 -0.000001108 -0.000000015 -0.000000380 5 1 -0.000001135 0.000000341 -0.000000136 6 7 -0.000002030 -0.000000270 -0.000000894 7 7 -0.000001089 -0.000000344 -0.000000683 8 7 -0.000001090 -0.000000438 -0.000000717 9 7 0.000000558 -0.000000160 0.000000077 10 7 0.000003096 -0.000000309 0.000000873 11 6 -0.000001503 -0.000000242 -0.000000764 12 6 -0.000001693 -0.000000356 -0.000000993 13 6 -0.000000602 -0.000000514 -0.000000689 14 6 -0.000000521 -0.000000108 -0.000000221 15 6 -0.000000661 0.000000466 0.000000058 16 6 -0.000001166 0.000000712 0.000000202 17 6 -0.000001184 0.000001000 0.000000466 18 6 -0.000000683 0.000001146 0.000000697 19 6 -0.000000147 0.000000676 0.000000619 20 6 -0.000000217 0.000000406 0.000000188 21 6 -0.000000051 -0.000000125 -0.000000076 22 6 0.000000082 -0.000000048 -0.000000090 23 6 0.000000023 -0.000000137 -0.000000089 24 6 0.000000518 -0.000000186 0.000000019 25 6 0.000001115 -0.000000220 0.000000245 26 6 0.000001116 -0.000000258 0.000000169 27 6 0.000001649 -0.000000303 0.000000336 28 6 0.000002134 -0.000000251 0.000000554 29 6 0.000002120 -0.000000209 0.000000576 30 6 0.000001609 -0.000000166 0.000000458 31 6 0.000002686 -0.000000302 0.000000703 32 1 -0.000001665 -0.000000162 -0.000000737 33 1 -0.000001860 -0.000000389 -0.000001004 34 1 -0.000001486 0.000000750 0.000000099 35 1 -0.000000733 0.000001424 0.000000938 36 1 0.000000364 -0.000000131 0.000000010 37 1 -0.000000110 -0.000000191 -0.000000192 38 1 0.000000736 -0.000000300 0.000000006 39 1 0.000001640 -0.000000341 0.000000300 40 1 0.000002525 -0.000000183 0.000000767 41 1 0.000001594 -0.000000133 0.000000469 42 1 -0.000000222 -0.000000640 -0.000000621 43 1 -0.000000676 -0.000000780 -0.000000925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003096 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000022 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 68 DE= -1.36D-12 DEPred=-7.68D-12 R= 1.78D-01 Trust test= 1.78D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00101 0.00503 0.00596 0.00764 0.01137 Eigenvalues --- 0.01207 0.01284 0.01530 0.01627 0.01842 Eigenvalues --- 0.01864 0.01892 0.01929 0.02077 0.02119 Eigenvalues --- 0.02121 0.02152 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02237 0.02254 0.02260 0.02294 Eigenvalues --- 0.02318 0.02361 0.02458 0.02495 0.02523 Eigenvalues --- 0.02614 0.03454 0.03781 0.04744 0.05345 Eigenvalues --- 0.05573 0.06442 0.06888 0.07029 0.07600 Eigenvalues --- 0.07902 0.08206 0.09287 0.12264 0.12825 Eigenvalues --- 0.15453 0.15824 0.15919 0.15971 0.15998 Eigenvalues --- 0.16003 0.16005 0.16017 0.16134 0.16157 Eigenvalues --- 0.16308 0.17683 0.19762 0.21707 0.22059 Eigenvalues --- 0.22659 0.23001 0.23468 0.23614 0.23719 Eigenvalues --- 0.23968 0.24383 0.24766 0.24900 0.24986 Eigenvalues --- 0.25305 0.25499 0.25850 0.26137 0.26816 Eigenvalues --- 0.28144 0.29571 0.32861 0.33752 0.34847 Eigenvalues --- 0.34906 0.35426 0.35503 0.35804 0.35866 Eigenvalues --- 0.35878 0.35921 0.35955 0.36120 0.36232 Eigenvalues --- 0.36341 0.36457 0.36922 0.38527 0.40836 Eigenvalues --- 0.41130 0.41458 0.42200 0.42472 0.42983 Eigenvalues --- 0.43765 0.45131 0.45270 0.46226 0.46554 Eigenvalues --- 0.46750 0.47252 0.47370 0.47946 0.49850 Eigenvalues --- 0.50402 0.52229 0.52422 0.52726 0.53671 Eigenvalues --- 0.53768 0.54702 0.55662 0.56571 0.57044 Eigenvalues --- 0.60882 0.67153 1.28876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-9.70241124D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00981261D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 -0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 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-3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93627 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89022 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 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0.00000 0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00001 0.00001 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07508 0.00000 0.00000 0.00006 0.00006 -3.07502 D80 0.06706 0.00000 0.00000 0.00006 0.00006 0.06712 D81 0.07810 0.00000 0.00000 0.00007 0.00007 0.07817 D82 -3.06294 0.00000 0.00000 0.00006 0.00006 -3.06288 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00894 0.00000 0.00000 0.00001 0.00001 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00001 0.00001 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00001 -0.00001 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-9.401910D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233469 5.334818 7.763214 2 9 0 -0.209881 7.357467 1.458846 3 9 0 3.035399 10.100011 4.839444 4 8 0 2.786673 5.893093 5.091415 5 1 0 1.841213 5.708171 5.039598 6 7 0 4.846987 6.242485 1.499958 7 7 0 4.806166 8.242546 2.548196 8 7 0 4.711675 7.233155 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159766 9.190521 15.909508 11 6 0 4.889054 7.595862 1.403999 12 6 0 4.725127 6.052915 2.797279 13 6 0 4.466993 7.506985 4.832559 14 6 0 2.978496 7.285974 5.179771 15 6 0 2.077015 8.054428 4.163792 16 6 0 1.283489 7.344931 3.263291 17 6 0 0.549887 8.050027 2.326601 18 6 0 0.525050 9.443467 2.307309 19 6 0 1.348624 10.127441 3.174049 20 6 0 2.124196 9.440051 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252293 7.097362 7.625952 23 6 0 1.777276 5.495467 9.377436 24 6 0 1.657971 6.836585 9.749516 25 6 0 1.270648 7.320233 11.080424 26 6 0 1.068402 6.441366 12.147569 27 6 0 0.700318 6.918353 13.391495 28 6 0 0.530013 8.292024 13.583792 29 6 0 0.732242 9.179786 12.523067 30 6 0 1.099783 8.692671 11.283586 31 6 0 0.149371 8.788415 14.867563 32 1 0 4.989788 8.118154 0.467344 33 1 0 4.646968 5.111121 3.311736 34 1 0 1.269191 6.266407 3.229061 35 1 0 -0.182930 9.937140 1.649703 36 1 0 2.643806 8.886337 6.628801 37 1 0 1.608229 4.622607 9.985542 38 1 0 1.201769 5.377086 12.017796 39 1 0 0.545726 6.235934 14.214101 40 1 0 0.599874 10.240730 12.676265 41 1 0 1.258040 9.368505 10.456526 42 1 0 4.749552 8.536194 5.018571 43 1 0 5.061615 6.838365 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221791 0.000000 5 H 2.776930 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178493 5.414288 4.155181 4.674315 7 N 6.501543 5.208721 3.440292 4.008272 4.628292 8 N 5.331054 5.307459 3.603093 2.867535 3.621907 9 N 2.596334 7.620942 4.733369 4.191211 4.231712 10 N 9.325027 14.566545 11.557792 11.686987 11.588167 11 C 7.252866 5.104800 4.637789 4.573453 5.105908 12 C 5.602190 5.277079 4.837830 3.007692 3.669306 13 C 4.277345 5.768661 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515464 16 C 5.019196 2.342292 3.625453 2.776588 2.478974 17 C 6.305837 1.345320 4.085901 4.159301 3.809485 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807577 2.859252 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964467 23 C 1.685121 8.373764 6.586203 4.421195 4.343521 24 C 2.555758 8.514424 6.054426 4.884879 4.846671 25 C 3.984066 9.734892 7.056298 6.340606 6.278205 26 C 4.669518 10.803798 8.406156 7.283019 7.187355 27 C 6.044476 11.975367 9.418765 8.619476 8.515889 28 C 6.747292 12.183397 9.274125 9.108668 9.022127 29 C 6.300291 11.252797 8.073996 8.381675 8.323715 30 C 4.995342 10.001175 6.874168 7.001872 6.960197 31 C 8.169613 13.489640 10.517254 10.531444 10.437391 32 H 8.280940 5.347736 5.182919 5.584501 6.052029 33 H 5.068597 5.662884 5.460775 2.690620 3.348766 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024672 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642865 37 H 2.415970 9.137261 7.649909 5.191853 5.069033 38 H 4.378089 10.835409 8.786180 7.124109 7.015251 39 H 6.728628 12.826742 10.440966 9.400148 9.280535 40 H 7.132649 11.610315 8.207761 9.011880 8.966811 41 H 4.947326 9.335809 5.936811 6.572642 6.563631 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633476 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441610 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584632 2.423717 1.438460 4.693080 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248752 3.177075 2.852587 4.620137 12.010650 16 C 4.125924 3.704906 3.434648 5.553262 12.861415 17 C 4.734513 4.266390 4.385356 6.594225 13.649165 18 C 5.438495 4.452886 4.868294 6.833472 13.621776 19 C 5.489444 3.987370 4.445073 6.121518 12.858654 20 C 4.917707 3.302699 3.456259 5.022378 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299156 7.750710 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299950 10.457681 9.470557 3.707679 4.818551 27 C 12.611912 11.669988 10.732534 4.845832 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127150 10.815420 10.104224 4.203852 3.501967 30 C 10.759383 9.499838 8.756149 2.822592 4.820111 31 C 14.395910 13.181446 12.400902 6.441988 1.158837 32 H 2.145884 2.092639 3.115724 8.860353 16.313439 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973788 4.108393 3.581974 5.760326 13.091451 35 H 6.242833 5.345093 5.871982 7.749685 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699694 37 H 9.225979 8.868195 7.698532 3.331277 7.686678 38 H 11.165189 10.529761 9.450544 4.062801 5.616181 39 H 13.422009 12.580587 11.592794 5.805940 3.478751 40 H 12.606893 11.147350 10.546490 4.840099 3.483368 41 H 10.142616 8.740633 8.105198 2.458459 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242962 3.201160 1.544353 0.000000 15 C 3.966650 3.589695 2.541444 1.560577 0.000000 16 C 4.064485 3.705583 3.552966 2.559184 1.394264 17 C 4.459354 4.652164 4.681714 3.823938 2.389019 18 C 4.824328 5.420014 5.066139 4.350311 2.790081 19 C 4.698576 5.305138 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506033 1.469752 2.417961 22 C 6.775966 5.524659 3.588276 2.558660 3.596282 23 C 8.813088 7.231808 5.651255 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461001 10.047411 8.136052 7.274065 8.207311 27 C 12.716313 11.365980 9.369617 8.529810 9.398748 28 C 12.955047 11.788191 9.628092 8.811059 9.549139 29 C 11.975874 10.968655 8.711517 7.909245 8.541212 30 C 10.638036 9.598377 7.372903 6.539488 7.214831 31 C 14.323210 13.195161 10.999329 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141975 1.075989 2.843494 3.317129 3.999214 34 H 4.266346 3.489342 3.786314 2.786846 2.173320 35 H 5.591688 6.363423 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656446 7.964419 6.560900 5.662737 6.774210 38 H 11.453023 9.893873 8.174704 7.318415 8.343835 39 H 13.594581 12.159141 10.247206 9.414885 10.327656 40 H 12.347323 11.495646 9.162515 8.401538 8.912017 41 H 9.913364 9.037583 6.737332 5.927988 6.480433 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647024 6.064284 5.460535 4.269864 23 C 6.406803 7.599115 8.193990 7.753769 6.631124 24 C 6.516884 7.602629 7.966542 7.359498 6.275647 25 C 7.817183 8.813712 9.057129 8.390308 7.384472 26 C 8.932698 9.965344 10.302357 9.705140 8.691422 27 C 10.153944 11.123633 11.369526 10.729155 9.772017 28 C 10.391220 11.259809 11.335118 10.601963 9.725826 29 C 9.455898 10.260484 10.221261 9.417118 8.582259 30 C 8.134819 8.996830 9.025938 8.239240 7.335579 31 C 11.748575 12.569064 12.582934 11.830870 11.007347 32 H 4.706575 4.813959 5.007575 4.962011 4.780691 33 H 4.037976 5.137483 6.063687 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857246 4.845082 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973319 10.074167 10.549263 10.039886 8.983869 39 H 11.031519 12.025125 12.331277 11.733338 10.765472 40 H 9.872034 10.579094 10.399831 9.532343 8.788148 41 H 7.472492 8.266532 8.182459 7.322477 6.456845 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395574 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011411 4.719847 3.011787 2.500889 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397390 6.315799 5.202866 4.253500 2.785636 29 C 6.454690 5.534327 4.955935 3.747019 2.414340 30 C 5.092274 4.153502 3.783453 2.471842 1.397876 31 C 8.775264 7.728058 6.605685 5.681542 4.213698 32 H 6.491697 7.731854 9.827943 9.944956 11.274136 33 H 4.645834 5.319029 6.721278 7.304542 8.753983 34 H 3.869496 4.581444 6.217316 6.556874 7.921771 35 H 5.999228 7.050546 9.126266 8.866190 9.894422 36 H 1.080597 2.085192 4.450153 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192236 4.832312 2.704944 2.735571 2.158525 39 H 8.138341 6.859894 5.045625 4.640085 3.394282 40 H 6.933629 6.173890 5.897971 4.612335 3.394989 41 H 4.460968 3.762816 4.053944 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901558 7.094180 43 H 2.826470 3.561694 5.291477 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434490 13.670141 13.855000 12.829427 11.508835 33 H 9.625364 10.974684 11.514451 10.804060 9.431883 34 H 8.922484 10.199203 10.576860 9.754724 8.413729 35 H 11.135145 12.155776 12.068022 10.938060 9.798252 36 H 6.238316 7.306445 7.293368 6.203431 4.908007 37 H 2.876397 4.206574 5.251149 5.289070 4.302192 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292273 9.440316 9.551290 8.536419 7.252290 43 H 7.806069 9.058904 9.422072 8.615478 7.289896 31 32 33 34 35 31 C 0.000000 32 H 15.206749 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989878 3.570840 0.000000 35 H 13.271843 5.609251 7.027142 4.251741 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821172 37 H 6.581516 10.688774 7.349304 6.961830 10.046827 38 H 4.567919 12.460958 9.366729 8.833873 11.410908 39 H 2.664446 14.569344 11.702434 11.008880 13.118459 40 H 2.667201 13.146651 11.418680 10.270973 11.058481 41 H 4.585073 10.736530 8.980990 7.865074 8.942028 42 H 10.873267 4.576695 3.828176 4.524068 6.135251 43 H 10.797531 5.146774 2.781332 4.432927 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590567 2.205562 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525631 6.310315 4.944784 4.290253 0.000000 41 H 4.099307 4.782051 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459071 10.369239 8.874996 43 H 3.380085 6.114650 7.755264 9.875805 9.147349 41 42 43 41 H 0.000000 42 H 6.515732 0.000000 43 H 6.776032 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051373071 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 = 2822.8699196358 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2586 2461. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3169 985. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000483 -0.000000126 -0.000000293 2 9 -0.000001650 0.000001444 0.000000652 3 9 0.000000298 -0.000000009 0.000000102 4 8 -0.000001074 0.000000078 -0.000000395 5 1 -0.000001188 0.000000319 -0.000000125 6 7 -0.000002021 -0.000000239 -0.000000912 7 7 -0.000001018 -0.000000332 -0.000000659 8 7 -0.000001102 -0.000000383 -0.000000779 9 7 0.000000560 -0.000000146 0.000000126 10 7 0.000003096 -0.000000323 0.000000840 11 6 -0.000001568 -0.000000288 -0.000000750 12 6 -0.000001662 -0.000000382 -0.000000959 13 6 -0.000000607 -0.000000497 -0.000000709 14 6 -0.000000630 -0.000000091 -0.000000321 15 6 -0.000000643 0.000000329 0.000000051 16 6 -0.000001076 0.000000725 0.000000278 17 6 -0.000001123 0.000001171 0.000000538 18 6 -0.000000716 0.000001075 0.000000687 19 6 -0.000000280 0.000000773 0.000000461 20 6 -0.000000229 0.000000249 0.000000248 21 6 -0.000000046 -0.000000062 -0.000000054 22 6 0.000000012 -0.000000147 -0.000000103 23 6 -0.000000005 -0.000000190 -0.000000126 24 6 0.000000623 -0.000000163 0.000000001 25 6 0.000001077 -0.000000225 0.000000217 26 6 0.000001106 -0.000000270 0.000000199 27 6 0.000001608 -0.000000333 0.000000309 28 6 0.000002121 -0.000000249 0.000000580 29 6 0.000002162 -0.000000202 0.000000592 30 6 0.000001616 -0.000000150 0.000000436 31 6 0.000002698 -0.000000278 0.000000738 32 1 -0.000001667 -0.000000162 -0.000000735 33 1 -0.000001842 -0.000000395 -0.000001023 34 1 -0.000001483 0.000000744 0.000000089 35 1 -0.000000687 0.000001414 0.000000970 36 1 0.000000346 -0.000000137 0.000000014 37 1 -0.000000114 -0.000000170 -0.000000214 38 1 0.000000704 -0.000000288 0.000000011 39 1 0.000001626 -0.000000345 0.000000298 40 1 0.000002540 -0.000000166 0.000000772 41 1 0.000001624 -0.000000129 0.000000481 42 1 -0.000000234 -0.000000642 -0.000000624 43 1 -0.000000665 -0.000000801 -0.000000912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003096 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000023 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 69 DE= 3.73D-11 DEPred=-9.40D-12 R=-3.97D+00 Trust test=-3.97D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00506 0.00600 0.00755 0.01139 Eigenvalues --- 0.01210 0.01290 0.01528 0.01628 0.01842 Eigenvalues --- 0.01857 0.01885 0.01937 0.02075 0.02119 Eigenvalues --- 0.02120 0.02147 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02237 0.02254 0.02260 0.02289 Eigenvalues --- 0.02317 0.02362 0.02458 0.02496 0.02523 Eigenvalues --- 0.02614 0.03455 0.03783 0.04718 0.05344 Eigenvalues --- 0.05573 0.06440 0.06883 0.07020 0.07600 Eigenvalues --- 0.07896 0.08202 0.09286 0.12258 0.12825 Eigenvalues --- 0.15451 0.15812 0.15917 0.15972 0.15999 Eigenvalues --- 0.16003 0.16005 0.16017 0.16134 0.16156 Eigenvalues --- 0.16307 0.17670 0.19768 0.21711 0.22060 Eigenvalues --- 0.22639 0.23002 0.23476 0.23610 0.23705 Eigenvalues --- 0.23968 0.24382 0.24754 0.24896 0.24987 Eigenvalues --- 0.25306 0.25495 0.25849 0.26144 0.26815 Eigenvalues --- 0.28145 0.29589 0.32847 0.33728 0.34839 Eigenvalues --- 0.34907 0.35429 0.35499 0.35803 0.35866 Eigenvalues --- 0.35878 0.35922 0.35955 0.36119 0.36233 Eigenvalues --- 0.36343 0.36456 0.36931 0.38497 0.40829 Eigenvalues --- 0.41142 0.41480 0.42199 0.42472 0.42983 Eigenvalues --- 0.43764 0.45132 0.45281 0.46226 0.46568 Eigenvalues --- 0.46750 0.47252 0.47369 0.47941 0.49858 Eigenvalues --- 0.50408 0.52241 0.52411 0.52728 0.53653 Eigenvalues --- 0.53772 0.54710 0.55681 0.56580 0.57041 Eigenvalues --- 0.60885 0.67127 1.28876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.11444971D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00139447D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 -0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00001 0.00001 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77749 -0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 -0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 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0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 0.00000 0.00000 -2.93627 D33 -2.99295 -0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 -0.00000 0.00000 0.00000 0.00000 -0.89022 D37 -2.98596 0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 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D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.190521D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233493 5.334818 7.763219 2 9 0 -0.209882 7.357432 1.458849 3 9 0 3.035373 10.100014 4.839439 4 8 0 2.786690 5.893094 5.091418 5 1 0 1.841231 5.708162 5.039604 6 7 0 4.846995 6.242502 1.499958 7 7 0 4.806155 8.242563 2.548193 8 7 0 4.711677 7.233173 3.441760 9 7 0 1.918375 7.707936 8.768187 10 7 0 -0.159771 9.190526 15.909504 11 6 0 4.889047 7.595879 1.403996 12 6 0 4.725140 6.052932 2.797279 13 6 0 4.466993 7.507002 4.832557 14 6 0 2.978498 7.285977 5.179772 15 6 0 2.077009 8.054420 4.163792 16 6 0 1.283489 7.344914 3.263293 17 6 0 0.549879 8.050001 2.326602 18 6 0 0.525029 9.443440 2.307308 19 6 0 1.348597 10.127425 3.174046 20 6 0 2.124176 9.440043 4.058438 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252301 7.097362 7.625954 23 6 0 1.777296 5.495466 9.377440 24 6 0 1.657979 6.836583 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068326 6.441360 12.147551 27 6 0 0.700240 6.918348 13.391476 28 6 0 0.530012 8.292026 13.583790 29 6 0 0.732320 9.179793 12.523085 30 6 0 1.099861 8.692677 11.283604 31 6 0 0.149368 8.788419 14.867561 32 1 0 4.989773 8.118171 0.467340 33 1 0 4.646992 5.111138 3.311737 34 1 0 1.269202 6.266390 3.229064 35 1 0 -0.182957 9.937106 1.649703 36 1 0 2.643796 8.886339 6.628799 37 1 0 1.608262 4.622604 9.985547 38 1 0 1.201628 5.377074 12.017763 39 1 0 0.545586 6.235924 14.214066 40 1 0 0.600011 10.240743 12.676297 41 1 0 1.258177 9.368515 10.456560 42 1 0 4.749543 8.536214 5.018568 43 1 0 5.061623 6.838388 5.451945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847096 5.178491 5.414288 4.155182 4.674316 7 N 6.501543 5.208720 3.440291 4.008272 4.628293 8 N 5.331055 5.307459 3.603092 2.867535 3.621908 9 N 2.596334 7.620941 4.733368 4.191211 4.231711 10 N 9.325029 14.566543 11.557787 11.686987 11.588166 11 C 7.252867 5.104797 4.637787 4.573452 5.105908 12 C 5.602192 5.277079 4.837830 3.007693 3.669308 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835112 1.408801 1.950006 15 C 4.514044 3.610039 2.357841 2.456719 2.515464 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305836 1.345320 4.085900 4.159300 3.809485 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753241 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170585 2.856519 2.964466 23 C 1.685121 8.373761 6.586203 4.421195 4.343518 24 C 2.555758 8.514422 6.054425 4.884880 4.846670 25 C 3.984066 9.734889 7.056297 6.340606 6.278204 26 C 4.669520 10.803765 8.406159 7.283019 7.187341 27 C 6.044477 11.975337 9.418767 8.619476 8.515878 28 C 6.747294 12.183395 9.274121 9.108669 9.022127 29 C 6.300292 11.252824 8.073987 8.381676 8.323725 30 C 4.995343 10.001206 6.874159 7.001873 6.960208 31 C 8.169615 13.489638 10.517249 10.531445 10.437390 32 H 8.280940 5.347732 5.182917 5.584500 6.052029 33 H 5.068599 5.662885 5.460776 2.690622 3.348770 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024672 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368008 3.642864 37 H 2.415969 9.137259 7.649908 5.191853 5.069030 38 H 4.378091 10.835351 8.786189 7.124110 7.015227 39 H 6.728629 12.826693 10.440970 9.400147 9.280516 40 H 7.132650 11.610363 8.207748 9.011881 8.966828 41 H 4.947327 9.335869 5.936797 6.572644 6.563654 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949814 6.633475 3.888323 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033138 0.000000 10 N 15.536846 14.285786 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441607 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423717 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852586 4.620137 12.010648 16 C 4.125922 3.704904 3.434648 5.553263 12.861413 17 C 4.734511 4.266388 4.385356 6.594225 13.649162 18 C 5.438494 4.452884 4.868294 6.833472 13.621771 19 C 5.489443 3.987368 4.445072 6.121518 12.858648 20 C 4.917706 3.302697 3.456259 5.022378 12.071720 21 C 5.696988 4.538539 3.751297 2.372850 9.903988 22 C 6.707537 5.798043 4.855352 1.337537 8.877873 23 C 8.487393 7.959846 6.845619 2.299155 7.750713 24 C 8.864424 7.984164 7.019271 1.337936 6.840372 25 C 10.282854 9.281673 8.378390 2.432345 5.372534 26 C 11.299961 10.457694 9.470573 3.707681 4.818551 27 C 12.611921 11.669998 10.732547 4.845834 3.498983 28 C 12.994456 11.835212 11.021264 5.045667 2.586899 29 C 12.127142 10.815406 10.104210 4.203849 3.501968 30 C 10.759373 9.499823 8.756134 2.822589 4.820111 31 C 14.395909 13.181443 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860351 16.313435 33 H 2.145351 3.227097 2.126999 6.630351 14.087232 34 H 3.973786 4.108391 3.581974 5.760326 13.091451 35 H 6.242831 5.345091 5.871981 7.749685 14.279351 36 H 6.176486 4.662788 4.143224 2.547910 9.699690 37 H 9.225979 8.868194 7.698532 3.331277 7.686684 38 H 11.165209 10.529786 9.450575 4.062806 5.616180 39 H 13.422023 12.580606 11.592816 5.805942 3.478751 40 H 12.606878 11.147325 10.546466 4.840095 3.483368 41 H 10.142598 8.740606 8.105169 2.458453 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964196 43 H 4.002418 3.235545 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514620 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652163 4.681713 3.823938 2.389019 18 C 4.824325 5.420014 5.066139 4.350311 2.790081 19 C 4.698573 5.305138 4.397917 3.841007 2.409882 20 C 4.253412 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524660 3.588276 2.558661 3.596282 23 C 8.813089 7.231810 5.651257 4.719029 5.815513 24 C 8.981318 7.639059 5.702326 4.777898 5.732281 25 C 10.334507 9.063666 7.020493 6.142932 7.002074 26 C 11.461012 10.047425 8.136071 7.274069 8.207302 27 C 12.716321 11.365992 9.369633 8.529812 9.398739 28 C 12.955045 11.788192 9.628092 8.811058 9.549137 29 C 11.975863 10.968645 8.711500 7.909242 8.541219 30 C 10.638024 9.598366 7.372884 6.539484 7.214840 31 C 14.323208 13.195161 10.999328 10.203654 10.900698 32 H 1.077153 3.124717 4.438687 5.190836 4.706593 33 H 3.141975 1.075989 2.843494 3.317130 3.999215 34 H 4.266344 3.489342 3.786314 2.786846 2.173320 35 H 5.591685 6.363423 6.136612 5.429979 3.869444 36 H 5.831381 5.200071 2.907422 2.184689 2.662629 37 H 9.656445 7.964419 6.560899 5.662736 6.774209 38 H 11.453043 9.893900 8.174740 7.318422 8.343820 39 H 13.594595 12.159160 10.247232 9.414889 10.327641 40 H 12.347303 11.495627 9.162486 8.401532 8.912029 41 H 9.913343 9.037561 6.737295 5.927981 6.480452 42 H 3.737488 3.331877 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647025 6.064284 5.460535 4.269864 23 C 6.406801 7.599113 8.193988 7.753768 6.631123 24 C 6.516883 7.602627 7.966540 7.359496 6.275646 25 C 7.817181 8.813709 9.057126 8.390305 7.384470 26 C 8.932679 9.965317 10.302331 9.705123 8.691413 27 C 10.153927 11.123609 11.369501 10.729138 9.772007 28 C 10.391218 11.259807 11.335115 10.601959 9.725823 29 C 9.455914 10.260505 10.221280 9.417129 8.582263 30 C 8.134838 8.996855 9.025961 8.239254 7.335585 31 C 11.748573 12.569061 12.582929 11.830865 11.007343 32 H 4.706572 4.813955 5.007571 4.962008 4.780688 33 H 4.037977 5.137484 6.063687 6.005123 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259832 8.457344 9.130674 8.761679 7.655358 38 H 8.973285 10.074121 10.549220 10.039858 8.983856 39 H 11.031491 12.025085 12.331239 11.733313 10.765458 40 H 9.872063 10.579132 10.399867 9.532365 8.788156 41 H 7.472530 8.266582 8.182507 7.322508 6.456859 42 H 4.063707 5.012011 5.101030 4.183378 2.937909 43 H 4.395573 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011415 4.719849 3.011788 2.500890 1.397179 27 C 7.205674 5.973457 4.392849 3.766670 2.414092 28 C 7.397389 6.315799 5.202869 4.253500 2.785637 29 C 6.454685 5.534325 4.955938 3.747019 2.414340 30 C 5.092269 4.153500 3.783456 2.471842 1.397876 31 C 8.775262 7.728058 6.605688 5.681543 4.213698 32 H 6.491695 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319031 6.721281 7.304545 8.753986 34 H 3.869497 4.581445 6.217315 6.556873 7.921770 35 H 5.999228 7.050546 9.126263 8.866188 9.894418 36 H 1.080597 2.085192 4.450153 3.861634 4.914792 37 H 4.829346 3.479496 1.077151 2.227080 2.930858 38 H 6.192245 4.832318 2.704943 2.735573 2.158525 39 H 8.138346 6.859896 5.045625 4.640086 3.394282 40 H 6.933621 6.173887 5.897975 4.612335 3.394990 41 H 4.460959 3.762812 4.053948 2.659028 2.141221 42 H 2.691026 3.886511 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291479 5.482146 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434498 13.670148 13.854997 12.829416 11.508825 33 H 9.625380 10.974697 11.514454 10.804052 9.431873 34 H 8.922464 10.199185 10.576859 9.754741 8.413749 35 H 11.135114 12.155746 12.068018 10.938084 9.798280 36 H 6.238321 7.306448 7.293366 6.203423 4.907999 37 H 2.876397 4.206577 5.251155 5.289078 4.302199 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292296 9.440335 9.551288 8.536396 7.252265 43 H 7.806099 9.058929 9.422073 8.615454 7.289869 31 32 33 34 35 31 C 0.000000 32 H 15.206745 0.000000 33 H 12.933989 4.153353 0.000000 34 H 11.961156 4.989876 3.570841 0.000000 35 H 13.271838 5.609246 7.027143 4.251741 0.000000 36 H 8.608655 6.637565 5.409976 4.506866 5.821172 37 H 6.581522 10.688773 7.349305 6.961828 10.046825 38 H 4.567918 12.460976 9.366757 8.833837 11.410856 39 H 2.664446 14.569355 11.702455 11.008851 13.118412 40 H 2.667201 13.146632 11.418664 10.271003 11.058527 41 H 4.585073 10.736511 8.980970 7.865113 8.942086 42 H 10.873264 4.576696 3.828176 4.524068 6.135251 43 H 10.797531 5.146775 2.781331 4.432926 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590578 2.205556 0.000000 39 H 8.304424 4.648919 2.447808 0.000000 40 H 6.525618 6.310324 4.944784 4.290253 0.000000 41 H 4.099291 4.782059 4.286275 4.943659 2.474105 42 H 2.673874 7.060798 8.459113 10.369270 8.874956 43 H 3.380085 6.114650 7.755318 9.875845 9.147309 41 42 43 41 H 0.000000 42 H 6.515683 0.000000 43 H 6.775980 1.779838 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): 0.3357448 0.0584791 0.0557242 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 2822.9052195252 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 = 2822.8700018520 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000065 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 402. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 959 560. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 402. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2869 2042. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000554 -0.000000186 -0.000000364 2 9 -0.000001615 0.000001491 0.000000689 3 9 0.000000224 -0.000000019 0.000000053 4 8 -0.000001116 -0.000000017 -0.000000380 5 1 -0.000001127 0.000000341 -0.000000134 6 7 -0.000002046 -0.000000283 -0.000000876 7 7 -0.000001114 -0.000000335 -0.000000682 8 7 -0.000001078 -0.000000434 -0.000000695 9 7 0.000000551 -0.000000166 0.000000083 10 7 0.000003090 -0.000000307 0.000000878 11 6 -0.000001476 -0.000000250 -0.000000754 12 6 -0.000001695 -0.000000358 -0.000001031 13 6 -0.000000590 -0.000000509 -0.000000704 14 6 -0.000000498 -0.000000130 -0.000000212 15 6 -0.000000678 0.000000505 0.000000044 16 6 -0.000001176 0.000000700 0.000000203 17 6 -0.000001192 0.000000972 0.000000448 18 6 -0.000000682 0.000001157 0.000000697 19 6 -0.000000125 0.000000667 0.000000641 20 6 -0.000000225 0.000000410 0.000000173 21 6 -0.000000056 -0.000000123 -0.000000052 22 6 0.000000095 -0.000000026 -0.000000099 23 6 0.000000026 -0.000000126 -0.000000064 24 6 0.000000511 -0.000000189 -0.000000004 25 6 0.000001117 -0.000000229 0.000000252 26 6 0.000001117 -0.000000253 0.000000172 27 6 0.000001655 -0.000000308 0.000000333 28 6 0.000002127 -0.000000242 0.000000562 29 6 0.000002116 -0.000000214 0.000000568 30 6 0.000001605 -0.000000156 0.000000468 31 6 0.000002699 -0.000000308 0.000000689 32 1 -0.000001667 -0.000000162 -0.000000734 33 1 -0.000001860 -0.000000386 -0.000001005 34 1 -0.000001481 0.000000752 0.000000100 35 1 -0.000000734 0.000001425 0.000000933 36 1 0.000000367 -0.000000136 0.000000006 37 1 -0.000000109 -0.000000189 -0.000000191 38 1 0.000000740 -0.000000300 0.000000006 39 1 0.000001642 -0.000000339 0.000000299 40 1 0.000002523 -0.000000186 0.000000767 41 1 0.000001591 -0.000000135 0.000000467 42 1 -0.000000222 -0.000000644 -0.000000620 43 1 -0.000000680 -0.000000777 -0.000000927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003090 RMS 0.000000889 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 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 70 DE= 2.59D-11 DEPred=-1.19D-11 R=-2.18D+00 Trust test=-2.18D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00102 0.00502 0.00595 0.00762 0.01136 Eigenvalues --- 0.01206 0.01284 0.01530 0.01627 0.01842 Eigenvalues --- 0.01865 0.01892 0.01928 0.02078 0.02119 Eigenvalues --- 0.02121 0.02152 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02237 0.02254 0.02260 0.02295 Eigenvalues --- 0.02319 0.02361 0.02458 0.02495 0.02523 Eigenvalues --- 0.02614 0.03456 0.03780 0.04747 0.05346 Eigenvalues --- 0.05573 0.06442 0.06890 0.07029 0.07596 Eigenvalues --- 0.07903 0.08207 0.09288 0.12264 0.12825 Eigenvalues --- 0.15455 0.15820 0.15917 0.15971 0.15999 Eigenvalues --- 0.16003 0.16005 0.16017 0.16135 0.16158 Eigenvalues --- 0.16308 0.17681 0.19755 0.21701 0.22059 Eigenvalues --- 0.22657 0.23002 0.23466 0.23615 0.23721 Eigenvalues --- 0.23967 0.24383 0.24770 0.24899 0.24985 Eigenvalues --- 0.25306 0.25504 0.25851 0.26142 0.26831 Eigenvalues --- 0.28160 0.29580 0.32855 0.33755 0.34846 Eigenvalues --- 0.34904 0.35425 0.35504 0.35803 0.35866 Eigenvalues --- 0.35878 0.35921 0.35955 0.36119 0.36234 Eigenvalues --- 0.36342 0.36458 0.36924 0.38517 0.40837 Eigenvalues --- 0.41128 0.41457 0.42202 0.42476 0.42982 Eigenvalues --- 0.43765 0.45123 0.45268 0.46227 0.46556 Eigenvalues --- 0.46752 0.47252 0.47373 0.47959 0.49863 Eigenvalues --- 0.50415 0.52229 0.52429 0.52730 0.53662 Eigenvalues --- 0.53774 0.54705 0.55660 0.56596 0.57043 Eigenvalues --- 0.60891 0.67155 1.28872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.62220286D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47139 0.52861 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 -0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 -0.00000 -0.00000 0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 -0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 -0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 -0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 -0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 -0.00000 -0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 -0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 -0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 -0.00000 0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 0.00000 2.04729 R20 2.05648 -0.00000 -0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 -0.00000 0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 -0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 -0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 -0.00000 0.00000 2.05050 R30 2.57458 -0.00000 -0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 -0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 -0.00000 0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 -0.00000 0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 -0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 -0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.107607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233480 5.334818 7.763216 2 9 0 -0.209880 7.357451 1.458846 3 9 0 3.035386 10.100013 4.839442 4 8 0 2.786681 5.893094 5.091417 5 1 0 1.841221 5.708167 5.039601 6 7 0 4.846989 6.242493 1.499958 7 7 0 4.806160 8.242554 2.548194 8 7 0 4.711675 7.233164 3.441761 9 7 0 1.918374 7.707937 8.768187 10 7 0 -0.159768 9.190523 15.909506 11 6 0 4.889050 7.595869 1.403998 12 6 0 4.725133 6.052923 2.797279 13 6 0 4.466993 7.506993 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077012 8.054424 4.163792 16 6 0 1.283489 7.344923 3.263291 17 6 0 0.549884 8.050015 2.326600 18 6 0 0.525041 9.443454 2.307307 19 6 0 1.348612 10.127434 3.174047 20 6 0 2.124186 9.440048 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252297 7.097362 7.625953 23 6 0 1.777286 5.495467 9.377438 24 6 0 1.657975 6.836584 9.749517 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068367 6.441363 12.147561 27 6 0 0.700282 6.918350 13.391486 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732279 9.179789 12.523075 30 6 0 1.099819 8.692674 11.283595 31 6 0 0.149369 8.788416 14.867562 32 1 0 4.989780 8.118161 0.467342 33 1 0 4.646979 5.111129 3.311737 34 1 0 1.269197 6.266399 3.229062 35 1 0 -0.182941 9.937124 1.649701 36 1 0 2.643801 8.886338 6.628800 37 1 0 1.608245 4.622606 9.985545 38 1 0 1.201703 5.377080 12.017781 39 1 0 0.545661 6.235929 14.214085 40 1 0 0.599938 10.240736 12.676280 41 1 0 1.258104 9.368510 10.456542 42 1 0 4.749548 8.536204 5.018569 43 1 0 5.061619 6.838376 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325028 14.566545 11.557790 11.686987 11.588166 11 C 7.252866 5.104796 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514424 6.054426 4.884880 4.846670 25 C 3.984066 9.734892 7.056297 6.340606 6.278204 26 C 4.669519 10.803784 8.406158 7.283019 7.187348 27 C 6.044477 11.975354 9.418766 8.619476 8.515883 28 C 6.747293 12.183397 9.274123 9.108668 9.022126 29 C 6.300291 11.252811 8.073991 8.381675 8.323719 30 C 4.995343 10.001191 6.874164 7.001872 6.960202 31 C 8.169614 13.489640 10.517251 10.531444 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690621 3.348768 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835383 8.786184 7.124110 7.015240 39 H 6.728629 12.826721 10.440967 9.400148 9.280525 40 H 7.132650 11.610339 8.207755 9.011880 8.966818 41 H 4.947326 9.335838 5.936804 6.572643 6.563641 42 H 4.910453 6.217476 2.327217 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285788 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256894 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434647 5.553263 12.861415 17 C 4.734510 4.266387 4.385355 6.594226 13.649165 18 C 5.438493 4.452883 4.868293 6.833474 13.621775 19 C 5.489443 3.987368 4.445072 6.121519 12.858653 20 C 4.917707 3.302698 3.456259 5.022379 12.071723 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750712 24 C 8.864422 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378389 2.432345 5.372534 26 C 11.299955 10.457687 9.470564 3.707680 4.818551 27 C 12.611915 11.669993 10.732540 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127146 10.815414 10.104218 4.203851 3.501968 30 C 10.759378 9.499831 8.756142 2.822591 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313437 33 H 2.145351 3.227097 2.126999 6.630350 14.087230 34 H 3.973785 4.108391 3.581973 5.760326 13.091452 35 H 6.242829 5.345090 5.871980 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686681 38 H 11.165198 10.529773 9.450558 4.062803 5.616180 39 H 13.422015 12.580596 11.592804 5.805941 3.478751 40 H 12.606886 11.147339 10.546479 4.840097 3.483368 41 H 10.142607 8.740621 8.105184 2.458456 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705582 3.552965 2.559184 1.394264 17 C 4.459350 4.652162 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461006 10.047417 8.136061 7.274067 8.207307 27 C 12.716316 11.365985 9.369625 8.529811 9.398744 28 C 12.955046 11.788191 9.628092 8.811058 9.549138 29 C 11.975869 10.968650 8.711509 7.909243 8.541216 30 C 10.638030 9.598371 7.372894 6.539486 7.214836 31 C 14.323209 13.195161 10.999328 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999215 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964418 6.560899 5.662737 6.774210 38 H 11.453032 9.893885 8.174721 7.318418 8.343828 39 H 13.594587 12.159150 10.247219 9.414887 10.327649 40 H 12.347314 11.495637 9.162502 8.401535 8.912023 41 H 9.913354 9.037572 6.737315 5.927985 6.480442 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817183 8.813712 9.057129 8.390308 7.384471 26 C 8.932690 9.965332 10.302347 9.705133 8.691418 27 C 10.153937 11.123623 11.369516 10.729148 9.772013 28 C 10.391220 11.259809 11.335119 10.601963 9.725825 29 C 9.455907 10.260495 10.221272 9.417125 8.582261 30 C 8.134828 8.996843 9.025951 8.239248 7.335582 31 C 11.748575 12.569064 12.582934 11.830869 11.007346 32 H 4.706572 4.813955 5.007571 4.962008 4.780689 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761681 7.655359 38 H 8.973304 10.074146 10.549245 10.039874 8.983863 39 H 11.031507 12.025107 12.331261 11.733328 10.765466 40 H 9.872048 10.579113 10.399850 9.532355 8.788152 41 H 7.472510 8.266557 8.182483 7.322493 6.456852 42 H 4.063707 5.012010 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011413 4.719848 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454687 5.534326 4.955936 3.747019 2.414340 30 C 5.092271 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645835 5.319030 6.721278 7.304543 8.753984 34 H 3.869497 4.581444 6.217316 6.556874 7.921771 35 H 5.999229 7.050548 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930856 38 H 6.192240 4.832315 2.704943 2.735572 2.158525 39 H 8.138343 6.859895 5.045625 4.640085 3.394282 40 H 6.933626 6.173888 5.897973 4.612335 3.394989 41 H 4.460964 3.762814 4.053946 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434494 13.670144 13.854999 12.829422 11.508830 33 H 9.625371 10.974690 11.514452 10.804056 9.431878 34 H 8.922475 10.199195 10.576860 9.754732 8.413738 35 H 11.135133 12.155764 12.068023 10.938074 9.798267 36 H 6.238318 7.306447 7.293367 6.203427 4.908003 37 H 2.876397 4.206576 5.251152 5.289074 4.302195 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292284 9.440326 9.551289 8.536408 7.252278 43 H 7.806083 9.058916 9.422072 8.615467 7.289883 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961157 4.989875 3.570839 0.000000 35 H 13.271843 5.609246 7.027141 4.251742 0.000000 36 H 8.608657 6.637566 5.409975 4.506865 5.821173 37 H 6.581519 10.688773 7.349304 6.961829 10.046828 38 H 4.567918 12.460966 9.366742 8.833856 11.410886 39 H 2.664446 14.569349 11.702443 11.008867 13.118439 40 H 2.667201 13.146642 11.418672 10.270988 11.058505 41 H 4.585073 10.736522 8.980980 7.865093 8.942058 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590573 2.205559 0.000000 39 H 8.304421 4.648919 2.447808 0.000000 40 H 6.525625 6.310319 4.944784 4.290253 0.000000 41 H 4.099299 4.782054 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459091 10.369254 8.874978 43 H 3.380085 6.114650 7.755289 9.875823 9.147330 41 42 43 41 H 0.000000 42 H 6.515709 0.000000 43 H 6.776008 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051871821 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 = 2822.8699695084 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1519. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 3283 3171. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2148 1814. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000510 -0.000000123 -0.000000285 2 9 -0.000001635 0.000001450 0.000000648 3 9 0.000000280 -0.000000014 0.000000082 4 8 -0.000001085 0.000000022 -0.000000380 5 1 -0.000001164 0.000000329 -0.000000137 6 7 -0.000001992 -0.000000238 -0.000000932 7 7 -0.000001029 -0.000000362 -0.000000676 8 7 -0.000001108 -0.000000423 -0.000000771 9 7 0.000000574 -0.000000137 0.000000062 10 7 0.000003105 -0.000000314 0.000000857 11 6 -0.000001570 -0.000000243 -0.000000774 12 6 -0.000001686 -0.000000357 -0.000000918 13 6 -0.000000633 -0.000000518 -0.000000666 14 6 -0.000000591 -0.000000045 -0.000000280 15 6 -0.000000633 0.000000323 0.000000082 16 6 -0.000001111 0.000000746 0.000000237 17 6 -0.000001144 0.000001130 0.000000523 18 6 -0.000000695 0.000001095 0.000000697 19 6 -0.000000252 0.000000736 0.000000503 20 6 -0.000000220 0.000000317 0.000000224 21 6 -0.000000040 -0.000000117 -0.000000113 22 6 0.000000037 -0.000000112 -0.000000073 23 6 0.000000010 -0.000000181 -0.000000149 24 6 0.000000559 -0.000000183 0.000000049 25 6 0.000001100 -0.000000205 0.000000228 26 6 0.000001106 -0.000000275 0.000000180 27 6 0.000001619 -0.000000280 0.000000342 28 6 0.000002136 -0.000000261 0.000000571 29 6 0.000002136 -0.000000208 0.000000619 30 6 0.000001624 -0.000000167 0.000000434 31 6 0.000002681 -0.000000302 0.000000694 32 1 -0.000001663 -0.000000164 -0.000000743 33 1 -0.000001855 -0.000000396 -0.000001008 34 1 -0.000001493 0.000000749 0.000000095 35 1 -0.000000709 0.000001414 0.000000965 36 1 0.000000354 -0.000000125 0.000000022 37 1 -0.000000112 -0.000000186 -0.000000200 38 1 0.000000716 -0.000000300 0.000000004 39 1 0.000001630 -0.000000344 0.000000293 40 1 0.000002538 -0.000000176 0.000000767 41 1 0.000001612 -0.000000127 0.000000473 42 1 -0.000000222 -0.000000636 -0.000000624 43 1 -0.000000663 -0.000000793 -0.000000918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003105 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000009 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 71 DE= -3.55D-11 DEPred=-1.11D-11 R= 3.20D+00 Trust test= 3.20D+00 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00098 0.00507 0.00602 0.00753 0.01139 Eigenvalues --- 0.01210 0.01290 0.01528 0.01627 0.01842 Eigenvalues --- 0.01860 0.01885 0.01935 0.02076 0.02119 Eigenvalues --- 0.02120 0.02148 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02237 0.02254 0.02260 0.02290 Eigenvalues --- 0.02317 0.02362 0.02458 0.02495 0.02523 Eigenvalues --- 0.02615 0.03456 0.03782 0.04729 0.05346 Eigenvalues --- 0.05574 0.06440 0.06888 0.07027 0.07598 Eigenvalues --- 0.07897 0.08202 0.09287 0.12257 0.12825 Eigenvalues --- 0.15455 0.15811 0.15917 0.15972 0.15999 Eigenvalues --- 0.16003 0.16005 0.16017 0.16136 0.16157 Eigenvalues --- 0.16308 0.17671 0.19765 0.21708 0.22060 Eigenvalues --- 0.22643 0.23002 0.23476 0.23608 0.23708 Eigenvalues --- 0.23969 0.24382 0.24764 0.24897 0.24987 Eigenvalues --- 0.25307 0.25501 0.25850 0.26148 0.26830 Eigenvalues --- 0.28164 0.29597 0.32841 0.33726 0.34844 Eigenvalues --- 0.34907 0.35429 0.35501 0.35804 0.35866 Eigenvalues --- 0.35878 0.35921 0.35955 0.36119 0.36235 Eigenvalues --- 0.36344 0.36456 0.36938 0.38503 0.40840 Eigenvalues --- 0.41146 0.41489 0.42199 0.42476 0.42983 Eigenvalues --- 0.43763 0.45126 0.45279 0.46228 0.46571 Eigenvalues --- 0.46757 0.47253 0.47371 0.47957 0.49871 Eigenvalues --- 0.50422 0.52245 0.52418 0.52732 0.53678 Eigenvalues --- 0.53779 0.54712 0.55688 0.56607 0.57044 Eigenvalues --- 0.60898 0.67160 1.28873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.61398071D-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= 9.82214671D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 -0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 -0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 -0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23219 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 -0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10601 -0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 -0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 -0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29197 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 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1.03035 D45 0.09162 -0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97014 -0.00000 0.00000 -0.00000 -0.00000 -1.97014 D48 1.19028 -0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21914 -0.00000 0.00000 -0.00000 -0.00000 2.21914 D50 -0.90362 -0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 0.00000 0.00000 0.00000 0.00000 3.04243 D55 0.04918 0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00153 -0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 -0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07506 -0.00000 0.00000 -0.00003 -0.00003 -3.07508 D80 0.06709 -0.00000 0.00000 -0.00003 -0.00003 0.06706 D81 0.07813 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-0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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=-1.771213D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233489 5.334818 7.763218 2 9 0 -0.209882 7.357437 1.458849 3 9 0 3.035376 10.100014 4.839440 4 8 0 2.786687 5.893094 5.091418 5 1 0 1.841228 5.708164 5.039603 6 7 0 4.846993 6.242499 1.499958 7 7 0 4.806156 8.242560 2.548193 8 7 0 4.711676 7.233170 3.441761 9 7 0 1.918375 7.707936 8.768187 10 7 0 -0.159770 9.190525 15.909505 11 6 0 4.889048 7.595876 1.403996 12 6 0 4.725138 6.052930 2.797279 13 6 0 4.466993 7.507000 4.832557 14 6 0 2.978498 7.285977 5.179772 15 6 0 2.077010 8.054421 4.163792 16 6 0 1.283489 7.344917 3.263292 17 6 0 0.549881 8.050005 2.326602 18 6 0 0.525032 9.443444 2.307308 19 6 0 1.348601 10.127427 3.174046 20 6 0 2.124179 9.440045 4.058438 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252300 7.097362 7.625953 23 6 0 1.777293 5.495467 9.377439 24 6 0 1.657977 6.836584 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068337 6.441360 12.147553 27 6 0 0.700251 6.918349 13.391479 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732309 9.179792 12.523082 30 6 0 1.099850 8.692676 11.283602 31 6 0 0.149368 8.788418 14.867561 32 1 0 4.989775 8.118167 0.467341 33 1 0 4.646989 5.111135 3.311738 34 1 0 1.269201 6.266392 3.229064 35 1 0 -0.182953 9.937111 1.649702 36 1 0 2.643797 8.886339 6.628800 37 1 0 1.608257 4.622605 9.985547 38 1 0 1.201648 5.377076 12.017767 39 1 0 0.545606 6.235926 14.214071 40 1 0 0.599991 10.240741 12.676293 41 1 0 1.258158 9.368514 10.456555 42 1 0 4.749544 8.536211 5.018568 43 1 0 5.061622 6.838385 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776928 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178491 5.414289 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331055 5.307459 3.603093 2.867535 3.621908 9 N 2.596334 7.620941 4.733368 4.191211 4.231711 10 N 9.325028 14.566543 11.557788 11.686987 11.588166 11 C 7.252866 5.104797 4.637788 4.573452 5.105908 12 C 5.602191 5.277079 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305836 1.345320 4.085900 4.159300 3.809485 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370549 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170585 2.856519 2.964466 23 C 1.685121 8.373761 6.586203 4.421195 4.343518 24 C 2.555758 8.514422 6.054425 4.884880 4.846670 25 C 3.984066 9.734890 7.056297 6.340606 6.278204 26 C 4.669519 10.803770 8.406159 7.283019 7.187342 27 C 6.044477 11.975341 9.418767 8.619476 8.515879 28 C 6.747294 12.183395 9.274122 9.108669 9.022126 29 C 6.300292 11.252820 8.073988 8.381676 8.323723 30 C 4.995343 10.001202 6.874160 7.001873 6.960207 31 C 8.169615 13.489638 10.517249 10.531445 10.437390 32 H 8.280940 5.347732 5.182919 5.584500 6.052029 33 H 5.068598 5.662885 5.460776 2.690621 3.348769 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024672 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415969 9.137260 7.649908 5.191853 5.069030 38 H 4.378090 10.835360 8.786187 7.124110 7.015230 39 H 6.728629 12.826700 10.440969 9.400147 9.280519 40 H 7.132650 11.610357 8.207750 9.011881 8.966825 41 H 4.947327 9.335861 5.936799 6.572644 6.563650 42 H 4.910454 6.217477 2.327217 3.293051 4.056673 43 H 3.949814 6.633475 3.888323 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033138 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441607 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010648 16 C 4.125922 3.704904 3.434648 5.553262 12.861413 17 C 4.734511 4.266388 4.385355 6.594225 13.649163 18 C 5.438494 4.452884 4.868294 6.833472 13.621772 19 C 5.489443 3.987368 4.445073 6.121518 12.858650 20 C 4.917707 3.302698 3.456259 5.022378 12.071721 21 C 5.696988 4.538540 3.751297 2.372850 9.903988 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487393 7.959846 6.845619 2.299155 7.750713 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299959 10.457692 9.470571 3.707681 4.818551 27 C 12.611919 11.669997 10.732545 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127143 10.815408 10.104212 4.203850 3.501968 30 C 10.759375 9.499825 8.756136 2.822589 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581974 5.760326 13.091451 35 H 6.242831 5.345091 5.871981 7.749685 14.279352 36 H 6.176486 4.662788 4.143224 2.547910 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686683 38 H 11.165206 10.529783 9.450570 4.062805 5.616180 39 H 13.422021 12.580603 11.592813 5.805942 3.478751 40 H 12.606880 11.147329 10.546469 4.840096 3.483368 41 H 10.142601 8.740610 8.105173 2.458454 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964196 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652163 4.681713 3.823938 2.389019 18 C 4.824326 5.420014 5.066139 4.350311 2.790081 19 C 4.698574 5.305138 4.397917 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813089 7.231809 5.651257 4.719029 5.815513 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002074 26 C 11.461010 10.047422 8.136069 7.274068 8.207303 27 C 12.716320 11.365990 9.369631 8.529812 9.398740 28 C 12.955045 11.788191 9.628092 8.811058 9.549137 29 C 11.975865 10.968646 8.711502 7.909242 8.541218 30 C 10.638026 9.598367 7.372887 6.539485 7.214839 31 C 14.323208 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075989 2.843494 3.317130 3.999215 34 H 4.266344 3.489342 3.786314 2.786846 2.173320 35 H 5.591685 6.363423 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184689 2.662629 37 H 9.656445 7.964419 6.560900 5.662737 6.774210 38 H 11.453040 9.893895 8.174735 7.318421 8.343822 39 H 13.594593 12.159157 10.247229 9.414889 10.327643 40 H 12.347307 11.495630 9.162490 8.401533 8.912028 41 H 9.913346 9.037564 6.737300 5.927982 6.480449 42 H 3.737488 3.331877 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406801 7.599113 8.193988 7.753768 6.631123 24 C 6.516883 7.602628 7.966541 7.359497 6.275646 25 C 7.817181 8.813710 9.057127 8.390306 7.384470 26 C 8.932681 9.965321 10.302336 9.705126 8.691415 27 C 10.153929 11.123612 11.369505 10.729141 9.772009 28 C 10.391219 11.259808 11.335116 10.601960 9.725824 29 C 9.455912 10.260503 10.221278 9.417128 8.582262 30 C 8.134835 8.996852 9.025958 8.239252 7.335584 31 C 11.748574 12.569062 12.582931 11.830866 11.007344 32 H 4.706572 4.813955 5.007571 4.962009 4.780689 33 H 4.037976 5.137484 6.063687 6.005123 5.065727 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259832 8.457344 9.130675 8.761679 7.655358 38 H 8.973290 10.074127 10.549227 10.039863 8.983858 39 H 11.031495 12.025091 12.331245 11.733317 10.765460 40 H 9.872059 10.579127 10.399863 9.532363 8.788155 41 H 7.472524 8.266575 8.182501 7.322504 6.456858 42 H 4.063707 5.012011 5.101030 4.183377 2.937909 43 H 4.395573 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011415 4.719849 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202868 4.253500 2.785637 29 C 6.454685 5.534326 4.955937 3.747019 2.414340 30 C 5.092269 4.153500 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319031 6.721280 7.304545 8.753985 34 H 3.869497 4.581444 6.217315 6.556873 7.921770 35 H 5.999228 7.050547 9.126264 8.866189 9.894420 36 H 1.080597 2.085192 4.450154 3.861634 4.914792 37 H 4.829346 3.479496 1.077151 2.227080 2.930858 38 H 6.192244 4.832317 2.704943 2.735573 2.158525 39 H 8.138345 6.859896 5.045625 4.640086 3.394282 40 H 6.933623 6.173887 5.897974 4.612335 3.394990 41 H 4.460960 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089349 5.901560 7.094181 43 H 2.826470 3.561694 5.291479 5.482146 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434497 13.670147 13.854998 12.829418 11.508826 33 H 9.625377 10.974695 11.514453 10.804053 9.431874 34 H 8.922467 10.199187 10.576859 9.754739 8.413746 35 H 11.135119 12.155751 12.068020 10.938082 9.798277 36 H 6.238320 7.306448 7.293367 6.203424 4.908000 37 H 2.876397 4.206576 5.251154 5.289076 4.302198 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292293 9.440333 9.551289 8.536399 7.252269 43 H 7.806095 9.058925 9.422073 8.615458 7.289873 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961156 4.989875 3.570840 0.000000 35 H 13.271840 5.609246 7.027142 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506866 5.821173 37 H 6.581521 10.688773 7.349305 6.961829 10.046826 38 H 4.567918 12.460973 9.366752 8.833842 11.410864 39 H 2.664446 14.569354 11.702451 11.008855 13.118420 40 H 2.667201 13.146636 11.418666 10.270999 11.058521 41 H 4.585073 10.736515 8.980973 7.865107 8.942079 42 H 10.873265 4.576695 3.828176 4.524068 6.135251 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590577 2.205556 0.000000 39 H 8.304423 4.648919 2.447808 0.000000 40 H 6.525620 6.310322 4.944784 4.290253 0.000000 41 H 4.099293 4.782057 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459108 10.369266 8.874962 43 H 3.380085 6.114651 7.755311 9.875839 9.147314 41 42 43 41 H 0.000000 42 H 6.515690 0.000000 43 H 6.775988 1.779837 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): 0.3357449 0.0584791 0.0557241 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 2822.9051987732 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 = 2822.8699811002 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1754. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2055 1761. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1754. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3254 2765. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000526 -0.000000154 -0.000000328 2 9 -0.000001623 0.000001470 0.000000666 3 9 0.000000217 -0.000000052 0.000000034 4 8 -0.000001102 -0.000000009 -0.000000382 5 1 -0.000001143 0.000000342 -0.000000137 6 7 -0.000002018 -0.000000263 -0.000000904 7 7 -0.000001053 -0.000000345 -0.000000679 8 7 -0.000001105 -0.000000438 -0.000000743 9 7 0.000000562 -0.000000156 0.000000095 10 7 0.000003098 -0.000000308 0.000000873 11 6 -0.000001536 -0.000000237 -0.000000771 12 6 -0.000001685 -0.000000359 -0.000000962 13 6 -0.000000608 -0.000000511 -0.000000686 14 6 -0.000000552 -0.000000109 -0.000000220 15 6 -0.000000646 0.000000464 0.000000065 16 6 -0.000001151 0.000000715 0.000000203 17 6 -0.000001185 0.000001011 0.000000481 18 6 -0.000000688 0.000001135 0.000000692 19 6 -0.000000148 0.000000693 0.000000615 20 6 -0.000000194 0.000000404 0.000000219 21 6 -0.000000048 -0.000000111 -0.000000088 22 6 0.000000060 -0.000000079 -0.000000096 23 6 0.000000015 -0.000000143 -0.000000113 24 6 0.000000542 -0.000000178 0.000000041 25 6 0.000001106 -0.000000216 0.000000229 26 6 0.000001117 -0.000000263 0.000000172 27 6 0.000001640 -0.000000295 0.000000335 28 6 0.000002137 -0.000000252 0.000000552 29 6 0.000002125 -0.000000210 0.000000588 30 6 0.000001607 -0.000000169 0.000000454 31 6 0.000002684 -0.000000303 0.000000697 32 1 -0.000001664 -0.000000162 -0.000000741 33 1 -0.000001858 -0.000000389 -0.000001007 34 1 -0.000001489 0.000000743 0.000000097 35 1 -0.000000734 0.000001428 0.000000936 36 1 0.000000361 -0.000000131 0.000000014 37 1 -0.000000113 -0.000000190 -0.000000198 38 1 0.000000731 -0.000000297 0.000000007 39 1 0.000001640 -0.000000343 0.000000299 40 1 0.000002527 -0.000000183 0.000000766 41 1 0.000001599 -0.000000130 0.000000470 42 1 -0.000000223 -0.000000637 -0.000000622 43 1 -0.000000674 -0.000000785 -0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003098 RMS 0.000000888 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 0.000000016 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 72 DE= -1.77D-11 DEPred=-1.77D-12 R= 1.00D+01 Trust test= 1.00D+01 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00101 0.00502 0.00594 0.00755 0.01138 Eigenvalues --- 0.01207 0.01287 0.01530 0.01627 0.01842 Eigenvalues --- 0.01864 0.01889 0.01931 0.02077 0.02119 Eigenvalues --- 0.02121 0.02151 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02237 0.02254 0.02260 0.02292 Eigenvalues --- 0.02318 0.02361 0.02458 0.02495 0.02523 Eigenvalues --- 0.02615 0.03458 0.03780 0.04742 0.05346 Eigenvalues --- 0.05573 0.06443 0.06888 0.07033 0.07594 Eigenvalues --- 0.07903 0.08207 0.09289 0.12262 0.12826 Eigenvalues --- 0.15457 0.15816 0.15917 0.15971 0.15999 Eigenvalues --- 0.16003 0.16005 0.16017 0.16136 0.16158 Eigenvalues --- 0.16309 0.17674 0.19756 0.21701 0.22059 Eigenvalues --- 0.22652 0.23002 0.23465 0.23616 0.23720 Eigenvalues --- 0.23968 0.24383 0.24773 0.24899 0.24984 Eigenvalues --- 0.25310 0.25509 0.25851 0.26147 0.26842 Eigenvalues --- 0.28177 0.29593 0.32845 0.33759 0.34849 Eigenvalues --- 0.34904 0.35426 0.35505 0.35804 0.35866 Eigenvalues --- 0.35878 0.35920 0.35955 0.36119 0.36236 Eigenvalues --- 0.36344 0.36458 0.36933 0.38528 0.40842 Eigenvalues --- 0.41134 0.41470 0.42204 0.42478 0.42983 Eigenvalues --- 0.43763 0.45116 0.45271 0.46228 0.46558 Eigenvalues --- 0.46758 0.47253 0.47375 0.47972 0.49875 Eigenvalues --- 0.50428 0.52234 0.52427 0.52733 0.53666 Eigenvalues --- 0.53780 0.54707 0.55665 0.56621 0.57043 Eigenvalues --- 0.60905 0.67184 1.28869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-5.08372600D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00933512D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 -0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 -0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 -0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00001 0.00001 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07508 0.00000 0.00000 0.00005 0.00005 -3.07504 D80 0.06706 0.00000 0.00000 0.00005 0.00005 0.06710 D81 0.07810 0.00000 0.00000 0.00005 0.00005 0.07815 D82 -3.06294 0.00000 0.00000 0.00005 0.00005 -3.06289 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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 0.000029 0.000004 NO Predicted change in Energy=-5.136213D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233474 5.334818 7.763215 2 9 0 -0.209881 7.357460 1.458846 3 9 0 3.035393 10.100012 4.839443 4 8 0 2.786677 5.893093 5.091416 5 1 0 1.841217 5.708169 5.039600 6 7 0 4.846988 6.242489 1.499958 7 7 0 4.806164 8.242549 2.548195 8 7 0 4.711675 7.233159 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159767 9.190522 15.909507 11 6 0 4.889052 7.595865 1.403998 12 6 0 4.725130 6.052919 2.797279 13 6 0 4.466993 7.506989 4.832559 14 6 0 2.978496 7.285975 5.179772 15 6 0 2.077014 8.054426 4.163793 16 6 0 1.283489 7.344928 3.263291 17 6 0 0.549885 8.050022 2.326601 18 6 0 0.525046 9.443461 2.307308 19 6 0 1.348619 10.127438 3.174048 20 6 0 2.124192 9.440049 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252295 7.097362 7.625952 23 6 0 1.777281 5.495467 9.377437 24 6 0 1.657973 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068386 6.441364 12.147565 27 6 0 0.700302 6.918352 13.391491 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732258 9.179787 12.523070 30 6 0 1.099799 8.692672 11.283590 31 6 0 0.149370 8.788416 14.867563 32 1 0 4.989784 8.118157 0.467343 33 1 0 4.646973 5.111125 3.311736 34 1 0 1.269194 6.266404 3.229062 35 1 0 -0.182935 9.937133 1.649702 36 1 0 2.643805 8.886337 6.628801 37 1 0 1.608236 4.622606 9.985543 38 1 0 1.201740 5.377084 12.017789 39 1 0 0.545697 6.235932 14.214094 40 1 0 0.599902 10.240733 12.676272 41 1 0 1.258068 9.368507 10.456533 42 1 0 4.749551 8.536198 5.018570 43 1 0 5.061617 6.838370 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178491 5.414289 4.155181 4.674315 7 N 6.501543 5.208720 3.440292 4.008272 4.628292 8 N 5.331054 5.307459 3.603093 2.867535 3.621907 9 N 2.596334 7.620941 4.733369 4.191210 4.231712 10 N 9.325027 14.566544 11.557791 11.686986 11.588166 11 C 7.252866 5.104798 4.637789 4.573452 5.105908 12 C 5.602190 5.277079 4.837831 3.007692 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776588 2.478974 17 C 6.305836 1.345320 4.085901 4.159301 3.809485 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807577 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964467 23 C 1.685121 8.373763 6.586203 4.421195 4.343520 24 C 2.555758 8.514423 6.054426 4.884879 4.846671 25 C 3.984066 9.734891 7.056298 6.340606 6.278205 26 C 4.669519 10.803791 8.406157 7.283019 7.187351 27 C 6.044476 11.975361 9.418766 8.619476 8.515887 28 C 6.747293 12.183396 9.274124 9.108668 9.022127 29 C 6.300291 11.252802 8.073994 8.381675 8.323717 30 C 4.995342 10.001182 6.874166 7.001872 6.960199 31 C 8.169614 13.489639 10.517253 10.531444 10.437391 32 H 8.280940 5.347734 5.182919 5.584500 6.052029 33 H 5.068597 5.662884 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024672 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642865 37 H 2.415970 9.137261 7.649909 5.191853 5.069032 38 H 4.378089 10.835397 8.786182 7.124109 7.015246 39 H 6.728628 12.826732 10.440967 9.400148 9.280531 40 H 7.132649 11.610325 8.207759 9.011880 8.966814 41 H 4.947326 9.335821 5.936808 6.572642 6.563635 42 H 4.910454 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248752 3.177075 2.852587 4.620137 12.010650 16 C 4.125923 3.704905 3.434648 5.553262 12.861414 17 C 4.734512 4.266389 4.385356 6.594225 13.649164 18 C 5.438494 4.452885 4.868294 6.833473 13.621775 19 C 5.489444 3.987369 4.445072 6.121518 12.858653 20 C 4.917707 3.302699 3.456259 5.022378 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299952 10.457684 9.470560 3.707680 4.818551 27 C 12.611913 11.669990 10.732537 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127148 10.815417 10.104221 4.203852 3.501967 30 C 10.759381 9.499835 8.756146 2.822591 4.820111 31 C 14.395910 13.181446 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973787 4.108392 3.581974 5.760326 13.091451 35 H 6.242831 5.345092 5.871981 7.749685 14.279355 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686679 38 H 11.165193 10.529766 9.450551 4.062802 5.616180 39 H 13.422012 12.580591 11.592798 5.805941 3.478751 40 H 12.606890 11.147345 10.546485 4.840098 3.483368 41 H 10.142612 8.740628 8.105192 2.458458 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064484 3.705583 3.552965 2.559184 1.394264 17 C 4.459352 4.652163 4.681713 3.823938 2.389019 18 C 4.824327 5.420014 5.066139 4.350311 2.790081 19 C 4.698575 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417961 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020493 6.142932 7.002075 26 C 11.461003 10.047414 8.136056 7.274066 8.207309 27 C 12.716314 11.365982 9.369620 8.529810 9.398746 28 C 12.955046 11.788191 9.628093 8.811059 9.549138 29 C 11.975872 10.968653 8.711514 7.909244 8.541214 30 C 10.638033 9.598374 7.372899 6.539487 7.214833 31 C 14.323210 13.195161 10.999329 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075989 2.843494 3.317129 3.999214 34 H 4.266345 3.489342 3.786314 2.786846 2.173320 35 H 5.591687 6.363423 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656446 7.964419 6.560900 5.662737 6.774210 38 H 11.453027 9.893879 8.174712 7.318416 8.343832 39 H 13.594584 12.159145 10.247212 9.414886 10.327653 40 H 12.347319 11.495642 9.162510 8.401536 8.912020 41 H 9.913360 9.037578 6.737325 5.927987 6.480437 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647024 6.064284 5.460535 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516883 7.602629 7.966542 7.359498 6.275647 25 C 7.817182 8.813711 9.057129 8.390308 7.384471 26 C 8.932694 9.965338 10.302352 9.705137 8.691420 27 C 10.153941 11.123628 11.369521 10.729152 9.772015 28 C 10.391219 11.259809 11.335118 10.601963 9.725826 29 C 9.455902 10.260488 10.221265 9.417121 8.582260 30 C 8.134823 8.996836 9.025943 8.239243 7.335581 31 C 11.748574 12.569064 12.582933 11.830869 11.007347 32 H 4.706574 4.813957 5.007573 4.962010 4.780690 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857247 4.845082 3.892705 2.680177 37 H 7.259832 8.457345 9.130675 8.761680 7.655359 38 H 8.973312 10.074157 10.549255 10.039880 8.983866 39 H 11.031513 12.025117 12.331270 11.733334 10.765469 40 H 9.872040 10.579102 10.399839 9.532349 8.788150 41 H 7.472500 8.266543 8.182470 7.322484 6.456848 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395573 5.620641 6.103747 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500890 1.397179 27 C 7.205672 5.973455 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153501 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753983 34 H 3.869496 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126266 8.866190 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192238 4.832314 2.704944 2.735571 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933628 6.173889 5.897972 4.612335 3.394989 41 H 4.460966 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482144 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709090 32 H 12.434492 13.670143 13.854999 12.829425 11.508833 33 H 9.625367 10.974686 11.514451 10.804059 9.431881 34 H 8.922480 10.199199 10.576859 9.754727 8.413732 35 H 11.135139 12.155770 12.068022 10.938066 9.798259 36 H 6.238317 7.306446 7.293368 6.203430 4.908006 37 H 2.876397 4.206575 5.251150 5.289072 4.302194 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292278 9.440321 9.551290 8.536414 7.252285 43 H 7.806076 9.058910 9.422072 8.615473 7.289890 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989877 3.570840 0.000000 35 H 13.271843 5.609249 7.027142 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821172 37 H 6.581517 10.688774 7.349304 6.961829 10.046827 38 H 4.567918 12.460962 9.366735 8.833865 11.410898 39 H 2.664446 14.569346 11.702438 11.008874 13.118450 40 H 2.667201 13.146647 11.418677 10.270979 11.058492 41 H 4.585073 10.736527 8.980986 7.865082 8.942041 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432927 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590570 2.205561 0.000000 39 H 8.304419 4.648919 2.447808 0.000000 40 H 6.525629 6.310317 4.944784 4.290253 0.000000 41 H 4.099304 4.782052 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459080 10.369246 8.874988 43 H 3.380085 6.114650 7.755276 9.875814 9.147341 41 42 43 41 H 0.000000 42 H 6.515722 0.000000 43 H 6.776022 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051649454 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 = 2822.8699472731 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000042 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1143. Iteration 1 A*A^-1 deviation from orthogonality is 4.02D-15 for 2126 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1143. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2962 851. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000488 -0.000000120 -0.000000276 2 9 -0.000001645 0.000001444 0.000000648 3 9 0.000000276 -0.000000027 0.000000081 4 8 -0.000001074 0.000000057 -0.000000391 5 1 -0.000001183 0.000000323 -0.000000130 6 7 -0.000001997 -0.000000233 -0.000000928 7 7 -0.000001013 -0.000000345 -0.000000666 8 7 -0.000001104 -0.000000405 -0.000000780 9 7 0.000000568 -0.000000145 0.000000110 10 7 0.000003102 -0.000000321 0.000000842 11 6 -0.000001583 -0.000000269 -0.000000766 12 6 -0.000001680 -0.000000369 -0.000000928 13 6 -0.000000616 -0.000000508 -0.000000686 14 6 -0.000000623 -0.000000073 -0.000000309 15 6 -0.000000633 0.000000322 0.000000070 16 6 -0.000001089 0.000000733 0.000000257 17 6 -0.000001131 0.000001152 0.000000535 18 6 -0.000000710 0.000001078 0.000000690 19 6 -0.000000269 0.000000769 0.000000478 20 6 -0.000000205 0.000000290 0.000000254 21 6 -0.000000041 -0.000000078 -0.000000082 22 6 0.000000015 -0.000000145 -0.000000092 23 6 -0.000000008 -0.000000185 -0.000000146 24 6 0.000000600 -0.000000168 0.000000030 25 6 0.000001088 -0.000000215 0.000000214 26 6 0.000001111 -0.000000269 0.000000183 27 6 0.000001614 -0.000000323 0.000000321 28 6 0.000002132 -0.000000259 0.000000564 29 6 0.000002152 -0.000000197 0.000000593 30 6 0.000001618 -0.000000167 0.000000430 31 6 0.000002681 -0.000000276 0.000000749 32 1 -0.000001664 -0.000000163 -0.000000739 33 1 -0.000001847 -0.000000395 -0.000001018 34 1 -0.000001489 0.000000744 0.000000091 35 1 -0.000000697 0.000001417 0.000000966 36 1 0.000000347 -0.000000130 0.000000018 37 1 -0.000000112 -0.000000175 -0.000000210 38 1 0.000000709 -0.000000292 0.000000010 39 1 0.000001628 -0.000000346 0.000000299 40 1 0.000002537 -0.000000168 0.000000771 41 1 0.000001618 -0.000000128 0.000000480 42 1 -0.000000229 -0.000000637 -0.000000624 43 1 -0.000000664 -0.000000798 -0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003102 RMS 0.000000888 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 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 73 DE= 2.05D-11 DEPred=-5.14D-12 R=-3.98D+00 Trust test=-3.98D+00 RLast= 9.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00505 0.00598 0.00749 0.01139 Eigenvalues --- 0.01209 0.01290 0.01528 0.01627 0.01842 Eigenvalues --- 0.01858 0.01885 0.01935 0.02075 0.02119 Eigenvalues --- 0.02120 0.02148 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02237 0.02254 0.02260 0.02289 Eigenvalues --- 0.02318 0.02362 0.02458 0.02495 0.02523 Eigenvalues --- 0.02615 0.03459 0.03781 0.04723 0.05346 Eigenvalues --- 0.05574 0.06441 0.06886 0.07026 0.07595 Eigenvalues --- 0.07898 0.08202 0.09289 0.12258 0.12826 Eigenvalues --- 0.15456 0.15808 0.15916 0.15972 0.15999 Eigenvalues --- 0.16003 0.16005 0.16017 0.16136 0.16157 Eigenvalues --- 0.16310 0.17664 0.19760 0.21704 0.22060 Eigenvalues --- 0.22639 0.23002 0.23472 0.23614 0.23710 Eigenvalues --- 0.23968 0.24382 0.24766 0.24896 0.24986 Eigenvalues --- 0.25312 0.25506 0.25850 0.26153 0.26842 Eigenvalues --- 0.28182 0.29608 0.32837 0.33736 0.34842 Eigenvalues --- 0.34906 0.35428 0.35503 0.35803 0.35866 Eigenvalues --- 0.35878 0.35921 0.35955 0.36119 0.36236 Eigenvalues --- 0.36346 0.36457 0.36941 0.38508 0.40838 Eigenvalues --- 0.41153 0.41483 0.42203 0.42478 0.42983 Eigenvalues --- 0.43763 0.45122 0.45279 0.46228 0.46573 Eigenvalues --- 0.46758 0.47253 0.47375 0.47970 0.49883 Eigenvalues --- 0.50436 0.52242 0.52418 0.52735 0.53651 Eigenvalues --- 0.53784 0.54712 0.55677 0.56632 0.57043 Eigenvalues --- 0.60908 0.67166 1.28870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-4.74442631D-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= 9.99928062D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 -0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 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0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 0.00000 0.00000 -2.93627 D33 -2.99295 -0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 -0.00000 0.00000 0.00000 0.00000 -0.89022 D37 -2.98596 0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 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-0.00000 -0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07504 -0.00000 0.00000 -0.00005 -0.00005 -3.07508 D80 0.06710 -0.00000 0.00000 -0.00005 -0.00005 0.06706 D81 0.07815 -0.00000 0.00000 -0.00005 -0.00005 0.07810 D82 -3.06289 -0.00000 0.00000 -0.00005 -0.00005 -3.06294 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14052 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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=-4.921681D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233489 5.334818 7.763218 2 9 0 -0.209882 7.357437 1.458849 3 9 0 3.035377 10.100014 4.839440 4 8 0 2.786687 5.893094 5.091418 5 1 0 1.841228 5.708164 5.039603 6 7 0 4.846993 6.242499 1.499958 7 7 0 4.806156 8.242560 2.548193 8 7 0 4.711676 7.233170 3.441761 9 7 0 1.918375 7.707936 8.768187 10 7 0 -0.159770 9.190525 15.909505 11 6 0 4.889048 7.595876 1.403996 12 6 0 4.725138 6.052930 2.797279 13 6 0 4.466993 7.506999 4.832557 14 6 0 2.978498 7.285977 5.179772 15 6 0 2.077010 8.054421 4.163793 16 6 0 1.283489 7.344917 3.263292 17 6 0 0.549881 8.050005 2.326602 18 6 0 0.525032 9.443444 2.307308 19 6 0 1.348601 10.127427 3.174046 20 6 0 2.124179 9.440045 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252300 7.097362 7.625953 23 6 0 1.777293 5.495467 9.377440 24 6 0 1.657977 6.836583 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068338 6.441360 12.147553 27 6 0 0.700252 6.918349 13.391479 28 6 0 0.530012 8.292026 13.583791 29 6 0 0.732308 9.179792 12.523082 30 6 0 1.099849 8.692676 11.283602 31 6 0 0.149368 8.788418 14.867561 32 1 0 4.989775 8.118168 0.467341 33 1 0 4.646989 5.111135 3.311737 34 1 0 1.269201 6.266392 3.229064 35 1 0 -0.182952 9.937111 1.649702 36 1 0 2.643798 8.886339 6.628800 37 1 0 1.608257 4.622605 9.985547 38 1 0 1.201649 5.377076 12.017768 39 1 0 0.545607 6.235926 14.214071 40 1 0 0.599990 10.240741 12.676292 41 1 0 1.258157 9.368514 10.456555 42 1 0 4.749544 8.536211 5.018568 43 1 0 5.061622 6.838385 5.451945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776928 4.443980 4.555700 0.964768 0.000000 6 N 6.847096 5.178490 5.414288 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008272 4.628292 8 N 5.331055 5.307459 3.603093 2.867535 3.621908 9 N 2.596334 7.620941 4.733368 4.191211 4.231711 10 N 9.325028 14.566543 11.557788 11.686987 11.588166 11 C 7.252867 5.104797 4.637788 4.573452 5.105908 12 C 5.602191 5.277079 4.837831 3.007692 3.669308 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305836 1.345320 4.085900 4.159300 3.809485 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170585 2.856519 2.964466 23 C 1.685121 8.373761 6.586203 4.421195 4.343518 24 C 2.555758 8.514422 6.054425 4.884880 4.846670 25 C 3.984066 9.734890 7.056297 6.340606 6.278204 26 C 4.669519 10.803770 8.406159 7.283019 7.187343 27 C 6.044477 11.975341 9.418767 8.619476 8.515879 28 C 6.747294 12.183395 9.274122 9.108669 9.022126 29 C 6.300292 11.252820 8.073988 8.381676 8.323723 30 C 4.995343 10.001201 6.874161 7.001873 6.960206 31 C 8.169615 13.489638 10.517250 10.531445 10.437390 32 H 8.280940 5.347732 5.182918 5.584500 6.052029 33 H 5.068599 5.662884 5.460776 2.690621 3.348769 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024672 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368008 3.642864 37 H 2.415969 9.137260 7.649908 5.191853 5.069030 38 H 4.378090 10.835360 8.786187 7.124110 7.015231 39 H 6.728629 12.826701 10.440969 9.400147 9.280519 40 H 7.132650 11.610356 8.207750 9.011881 8.966825 41 H 4.947327 9.335860 5.936799 6.572644 6.563650 42 H 4.910454 6.217477 2.327216 3.293051 4.056673 43 H 3.949814 6.633475 3.888323 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033138 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441607 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010648 16 C 4.125922 3.704904 3.434648 5.553262 12.861413 17 C 4.734511 4.266388 4.385355 6.594225 13.649162 18 C 5.438493 4.452884 4.868293 6.833472 13.621772 19 C 5.489443 3.987368 4.445072 6.121518 12.858649 20 C 4.917706 3.302698 3.456259 5.022378 12.071721 21 C 5.696988 4.538539 3.751297 2.372850 9.903988 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487393 7.959846 6.845619 2.299155 7.750713 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299959 10.457692 9.470571 3.707681 4.818551 27 C 12.611919 11.669997 10.732545 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127143 10.815408 10.104212 4.203850 3.501968 30 C 10.759375 9.499825 8.756136 2.822589 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087232 34 H 3.973786 4.108391 3.581974 5.760326 13.091451 35 H 6.242830 5.345091 5.871981 7.749685 14.279352 36 H 6.176486 4.662788 4.143224 2.547910 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686683 38 H 11.165206 10.529783 9.450570 4.062805 5.616180 39 H 13.422021 12.580603 11.592813 5.805942 3.478751 40 H 12.606880 11.147329 10.546469 4.840096 3.483368 41 H 10.142601 8.740610 8.105173 2.458454 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964196 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652163 4.681713 3.823938 2.389019 18 C 4.824325 5.420014 5.066139 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813089 7.231810 5.651257 4.719029 5.815513 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063666 7.020493 6.142932 7.002074 26 C 11.461010 10.047423 8.136069 7.274068 8.207303 27 C 12.716320 11.365990 9.369631 8.529812 9.398740 28 C 12.955045 11.788192 9.628092 8.811058 9.549137 29 C 11.975865 10.968647 8.711503 7.909242 8.541218 30 C 10.638026 9.598367 7.372887 6.539485 7.214839 31 C 14.323208 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075989 2.843494 3.317130 3.999215 34 H 4.266344 3.489342 3.786314 2.786846 2.173320 35 H 5.591685 6.363422 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184689 2.662629 37 H 9.656445 7.964419 6.560900 5.662737 6.774209 38 H 11.453040 9.893896 8.174735 7.318421 8.343822 39 H 13.594593 12.159158 10.247229 9.414889 10.327643 40 H 12.347307 11.495630 9.162490 8.401532 8.912027 41 H 9.913346 9.037564 6.737300 5.927982 6.480449 42 H 3.737488 3.331877 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647025 6.064284 5.460535 4.269864 23 C 6.406801 7.599113 8.193988 7.753768 6.631123 24 C 6.516883 7.602628 7.966541 7.359497 6.275646 25 C 7.817181 8.813710 9.057127 8.390306 7.384470 26 C 8.932681 9.965321 10.302336 9.705126 8.691415 27 C 10.153929 11.123612 11.369505 10.729141 9.772009 28 C 10.391219 11.259807 11.335116 10.601960 9.725824 29 C 9.455912 10.260502 10.221278 9.417128 8.582262 30 C 8.134835 8.996851 9.025958 8.239252 7.335584 31 C 11.748573 12.569062 12.582930 11.830866 11.007344 32 H 4.706572 4.813955 5.007571 4.962008 4.780688 33 H 4.037976 5.137484 6.063687 6.005123 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259832 8.457344 9.130674 8.761679 7.655358 38 H 8.973290 10.074128 10.549227 10.039863 8.983858 39 H 11.031495 12.025091 12.331245 11.733317 10.765460 40 H 9.872058 10.579127 10.399862 9.532362 8.788155 41 H 7.472524 8.266575 8.182501 7.322504 6.456857 42 H 4.063707 5.012011 5.101030 4.183377 2.937909 43 H 4.395573 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011415 4.719849 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202868 4.253500 2.785637 29 C 6.454685 5.534326 4.955937 3.747019 2.414340 30 C 5.092269 4.153500 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319031 6.721280 7.304545 8.753985 34 H 3.869497 4.581444 6.217315 6.556873 7.921770 35 H 5.999228 7.050547 9.126264 8.866189 9.894419 36 H 1.080597 2.085192 4.450154 3.861634 4.914792 37 H 4.829346 3.479496 1.077151 2.227080 2.930858 38 H 6.192244 4.832317 2.704943 2.735573 2.158525 39 H 8.138345 6.859896 5.045625 4.640086 3.394282 40 H 6.933623 6.173887 5.897974 4.612335 3.394990 41 H 4.460960 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089349 5.901560 7.094181 43 H 2.826470 3.561694 5.291479 5.482146 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434497 13.670147 13.854998 12.829418 11.508826 33 H 9.625377 10.974695 11.514453 10.804053 9.431874 34 H 8.922467 10.199187 10.576859 9.754739 8.413745 35 H 11.135119 12.155751 12.068019 10.938081 9.798276 36 H 6.238320 7.306448 7.293367 6.203424 4.908000 37 H 2.876397 4.206577 5.251154 5.289076 4.302198 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292293 9.440333 9.551289 8.536399 7.252269 43 H 7.806095 9.058925 9.422073 8.615458 7.289873 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933989 4.153353 0.000000 34 H 11.961156 4.989876 3.570841 0.000000 35 H 13.271840 5.609246 7.027142 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506866 5.821172 37 H 6.581521 10.688773 7.349305 6.961828 10.046826 38 H 4.567918 12.460973 9.366753 8.833842 11.410865 39 H 2.664446 14.569353 11.702451 11.008855 13.118420 40 H 2.667201 13.146635 11.418666 10.270999 11.058521 41 H 4.585073 10.736514 8.980973 7.865107 8.942078 42 H 10.873265 4.576695 3.828176 4.524068 6.135251 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590577 2.205556 0.000000 39 H 8.304423 4.648919 2.447808 0.000000 40 H 6.525620 6.310322 4.944784 4.290253 0.000000 41 H 4.099293 4.782057 4.286275 4.943659 2.474105 42 H 2.673874 7.060799 8.459107 10.369266 8.874963 43 H 3.380085 6.114651 7.755310 9.875839 9.147315 41 42 43 41 H 0.000000 42 H 6.515690 0.000000 43 H 6.775988 1.779837 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): 0.3357449 0.0584791 0.0557241 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 2822.9052118029 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 = 2822.8699941295 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000042 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3048 2922. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2648. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2475 2417. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000538 -0.000000158 -0.000000335 2 9 -0.000001621 0.000001475 0.000000671 3 9 0.000000223 -0.000000037 0.000000043 4 8 -0.000001104 -0.000000015 -0.000000380 5 1 -0.000001139 0.000000341 -0.000000136 6 7 -0.000002024 -0.000000266 -0.000000902 7 7 -0.000001074 -0.000000343 -0.000000680 8 7 -0.000001096 -0.000000439 -0.000000731 9 7 0.000000561 -0.000000154 0.000000078 10 7 0.000003097 -0.000000308 0.000000874 11 6 -0.000001518 -0.000000242 -0.000000765 12 6 -0.000001690 -0.000000355 -0.000000974 13 6 -0.000000604 -0.000000516 -0.000000684 14 6 -0.000000540 -0.000000097 -0.000000231 15 6 -0.000000653 0.000000448 0.000000064 16 6 -0.000001159 0.000000717 0.000000203 17 6 -0.000001181 0.000001013 0.000000476 18 6 -0.000000684 0.000001138 0.000000694 19 6 -0.000000157 0.000000686 0.000000609 20 6 -0.000000202 0.000000406 0.000000204 21 6 -0.000000049 -0.000000118 -0.000000081 22 6 0.000000076 -0.000000065 -0.000000094 23 6 0.000000019 -0.000000143 -0.000000102 24 6 0.000000526 -0.000000185 0.000000030 25 6 0.000001113 -0.000000217 0.000000239 26 6 0.000001115 -0.000000259 0.000000174 27 6 0.000001645 -0.000000288 0.000000339 28 6 0.000002134 -0.000000251 0.000000557 29 6 0.000002119 -0.000000215 0.000000592 30 6 0.000001609 -0.000000165 0.000000459 31 6 0.000002689 -0.000000308 0.000000684 32 1 -0.000001665 -0.000000162 -0.000000739 33 1 -0.000001859 -0.000000389 -0.000001006 34 1 -0.000001487 0.000000749 0.000000099 35 1 -0.000000732 0.000001425 0.000000940 36 1 0.000000361 -0.000000131 0.000000013 37 1 -0.000000111 -0.000000192 -0.000000193 38 1 0.000000734 -0.000000301 0.000000005 39 1 0.000001640 -0.000000341 0.000000297 40 1 0.000002526 -0.000000185 0.000000765 41 1 0.000001596 -0.000000131 0.000000469 42 1 -0.000000222 -0.000000638 -0.000000622 43 1 -0.000000675 -0.000000782 -0.000000924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003097 RMS 0.000000888 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 0.000000019 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 74 DE= -3.27D-11 DEPred=-4.92D-12 R= 6.65D+00 Trust test= 6.65D+00 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00101 0.00502 0.00595 0.00754 0.01137 Eigenvalues --- 0.01206 0.01285 0.01530 0.01627 0.01842 Eigenvalues --- 0.01864 0.01890 0.01929 0.02077 0.02119 Eigenvalues --- 0.02121 0.02151 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02237 0.02254 0.02260 0.02293 Eigenvalues --- 0.02319 0.02361 0.02458 0.02495 0.02523 Eigenvalues --- 0.02616 0.03460 0.03780 0.04743 0.05347 Eigenvalues --- 0.05574 0.06442 0.06890 0.07033 0.07591 Eigenvalues --- 0.07903 0.08206 0.09290 0.12262 0.12826 Eigenvalues --- 0.15460 0.15813 0.15916 0.15971 0.15999 Eigenvalues --- 0.16003 0.16005 0.16017 0.16137 0.16158 Eigenvalues --- 0.16311 0.17670 0.19753 0.21696 0.22060 Eigenvalues --- 0.22653 0.23002 0.23466 0.23618 0.23721 Eigenvalues --- 0.23967 0.24382 0.24777 0.24898 0.24984 Eigenvalues --- 0.25312 0.25512 0.25851 0.26151 0.26855 Eigenvalues --- 0.28196 0.29602 0.32845 0.33755 0.34847 Eigenvalues --- 0.34904 0.35425 0.35506 0.35804 0.35866 Eigenvalues --- 0.35878 0.35920 0.35955 0.36118 0.36238 Eigenvalues --- 0.36345 0.36459 0.36936 0.38522 0.40845 Eigenvalues --- 0.41148 0.41470 0.42205 0.42480 0.42982 Eigenvalues --- 0.43763 0.45120 0.45269 0.46229 0.46563 Eigenvalues --- 0.46759 0.47253 0.47378 0.47984 0.49889 Eigenvalues --- 0.50441 0.52232 0.52434 0.52736 0.53651 Eigenvalues --- 0.53787 0.54710 0.55663 0.56647 0.57043 Eigenvalues --- 0.60913 0.67179 1.28868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-7.43291860D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00826939D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 -0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00001 0.00001 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07508 0.00000 0.00000 0.00006 0.00006 -3.07503 D80 0.06706 0.00000 0.00000 0.00006 0.00006 0.06711 D81 0.07810 0.00000 0.00000 0.00006 0.00006 0.07816 D82 -3.06294 0.00000 0.00000 0.00006 0.00006 -3.06288 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00001 0.00001 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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=-7.424628D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233470 5.334818 7.763214 2 9 0 -0.209881 7.357465 1.458846 3 9 0 3.035397 10.100011 4.839443 4 8 0 2.786675 5.893093 5.091416 5 1 0 1.841214 5.708170 5.039599 6 7 0 4.846987 6.242487 1.499958 7 7 0 4.806165 8.242547 2.548196 8 7 0 4.711675 7.233157 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159766 9.190522 15.909507 11 6 0 4.889053 7.595863 1.403998 12 6 0 4.725128 6.052917 2.797279 13 6 0 4.466993 7.506986 4.832559 14 6 0 2.978496 7.285975 5.179772 15 6 0 2.077014 8.054427 4.163793 16 6 0 1.283489 7.344930 3.263291 17 6 0 0.549886 8.050025 2.326601 18 6 0 0.525049 9.443465 2.307309 19 6 0 1.348623 10.127440 3.174049 20 6 0 2.124195 9.440050 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252294 7.097362 7.625952 23 6 0 1.777278 5.495467 9.377436 24 6 0 1.657971 6.836585 9.749516 25 6 0 1.270648 7.320233 11.080424 26 6 0 1.068396 6.441365 12.147568 27 6 0 0.700312 6.918352 13.391494 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732248 9.179786 12.523068 30 6 0 1.099788 8.692672 11.283587 31 6 0 0.149370 8.788415 14.867563 32 1 0 4.989787 8.118155 0.467343 33 1 0 4.646970 5.111122 3.311736 34 1 0 1.269192 6.266406 3.229061 35 1 0 -0.182932 9.937138 1.649703 36 1 0 2.643806 8.886337 6.628801 37 1 0 1.608231 4.622607 9.985543 38 1 0 1.201759 5.377085 12.017794 39 1 0 0.545716 6.235933 14.214098 40 1 0 0.599884 10.240731 12.676267 41 1 0 1.258049 9.368506 10.456529 42 1 0 4.749552 8.536196 5.018571 43 1 0 5.061616 6.838367 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221791 0.000000 5 H 2.776930 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178492 5.414288 4.155181 4.674315 7 N 6.501543 5.208721 3.440292 4.008272 4.628292 8 N 5.331054 5.307459 3.603093 2.867535 3.621907 9 N 2.596334 7.620941 4.733369 4.191211 4.231712 10 N 9.325027 14.566544 11.557792 11.686986 11.588167 11 C 7.252867 5.104799 4.637789 4.573453 5.105908 12 C 5.602190 5.277079 4.837830 3.007692 3.669306 13 C 4.277345 5.768661 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515464 16 C 5.019196 2.342292 3.625453 2.776588 2.478974 17 C 6.305836 1.345320 4.085901 4.159301 3.809485 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807577 2.859252 2.390011 2.682773 22 C 1.767981 6.645536 4.170586 2.856519 2.964467 23 C 1.685121 8.373763 6.586203 4.421195 4.343520 24 C 2.555758 8.514423 6.054426 4.884879 4.846671 25 C 3.984066 9.734891 7.056298 6.340606 6.278205 26 C 4.669518 10.803796 8.406157 7.283019 7.187353 27 C 6.044476 11.975364 9.418766 8.619476 8.515888 28 C 6.747293 12.183396 9.274125 9.108668 9.022127 29 C 6.300291 11.252798 8.073995 8.381675 8.323716 30 C 4.995342 10.001177 6.874167 7.001872 6.960198 31 C 8.169613 13.489639 10.517253 10.531444 10.437391 32 H 8.280940 5.347735 5.182919 5.584501 6.052029 33 H 5.068597 5.662884 5.460776 2.690620 3.348766 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024672 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642865 37 H 2.415970 9.137261 7.649909 5.191853 5.069032 38 H 4.378089 10.835405 8.786181 7.124109 7.015250 39 H 6.728628 12.826739 10.440966 9.400148 9.280533 40 H 7.132649 11.610317 8.207761 9.011880 8.966812 41 H 4.947326 9.335812 5.936810 6.572642 6.563632 42 H 4.910454 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633476 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584632 2.423717 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248752 3.177075 2.852587 4.620137 12.010650 16 C 4.125924 3.704906 3.434648 5.553262 12.861414 17 C 4.734513 4.266390 4.385356 6.594225 13.649164 18 C 5.438495 4.452885 4.868294 6.833472 13.621775 19 C 5.489444 3.987369 4.445072 6.121518 12.858653 20 C 4.917707 3.302699 3.456259 5.022378 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299951 10.457682 9.470558 3.707679 4.818551 27 C 12.611912 11.669989 10.732535 4.845832 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127150 10.815419 10.104223 4.203852 3.501967 30 C 10.759382 9.499837 8.756148 2.822592 4.820111 31 C 14.395910 13.181446 12.400903 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313439 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973787 4.108393 3.581974 5.760326 13.091451 35 H 6.242832 5.345093 5.871981 7.749685 14.279355 36 H 6.176486 4.662789 4.143224 2.547911 9.699694 37 H 9.225979 8.868195 7.698532 3.331277 7.686678 38 H 11.165190 10.529762 9.450547 4.062801 5.616180 39 H 13.422010 12.580589 11.592795 5.805941 3.478751 40 H 12.606892 11.147348 10.546489 4.840099 3.483368 41 H 10.142614 8.740632 8.105196 2.458458 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964199 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242962 3.201160 1.544353 0.000000 15 C 3.966650 3.589695 2.541444 1.560577 0.000000 16 C 4.064485 3.705583 3.552966 2.559184 1.394264 17 C 4.459353 4.652163 4.681714 3.823938 2.389019 18 C 4.824328 5.420014 5.066139 4.350311 2.790081 19 C 4.698575 5.305138 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417961 22 C 6.775966 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461002 10.047412 8.136053 7.274066 8.207311 27 C 12.716313 11.365981 9.369618 8.529810 9.398747 28 C 12.955047 11.788191 9.628093 8.811059 9.549138 29 C 11.975874 10.968654 8.711516 7.909245 8.541213 30 C 10.638035 9.598376 7.372902 6.539488 7.214832 31 C 14.323210 13.195161 10.999329 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075989 2.843494 3.317129 3.999214 34 H 4.266346 3.489342 3.786314 2.786846 2.173320 35 H 5.591688 6.363423 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656446 7.964419 6.560900 5.662737 6.774210 38 H 11.453024 9.893875 8.174707 7.318415 8.343834 39 H 13.594582 12.159143 10.247208 9.414886 10.327654 40 H 12.347321 11.495644 9.162514 8.401537 8.912018 41 H 9.913363 9.037581 6.737330 5.927988 6.480435 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647024 6.064284 5.460535 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516883 7.602629 7.966542 7.359497 6.275647 25 C 7.817182 8.813711 9.057129 8.390308 7.384472 26 C 8.932697 9.965342 10.302355 9.705139 8.691421 27 C 10.153943 11.123631 11.369524 10.729154 9.772016 28 C 10.391219 11.259809 11.335118 10.601963 9.725826 29 C 9.455899 10.260485 10.221262 9.417119 8.582259 30 C 8.134820 8.996832 9.025940 8.239241 7.335579 31 C 11.748574 12.569064 12.582933 11.830869 11.007347 32 H 4.706575 4.813958 5.007574 4.962011 4.780690 33 H 4.037976 5.137483 6.063687 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857246 4.845082 3.892705 2.680177 37 H 7.259832 8.457345 9.130675 8.761680 7.655359 38 H 8.973316 10.074163 10.549260 10.039884 8.983868 39 H 11.031517 12.025122 12.331274 11.733337 10.765471 40 H 9.872036 10.579096 10.399833 9.532345 8.788148 41 H 7.472494 8.266535 8.182462 7.322479 6.456846 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395574 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500890 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397390 6.315799 5.202866 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153502 3.783453 2.471842 1.397876 31 C 8.775264 7.728058 6.605685 5.681542 4.213698 32 H 6.491697 7.731854 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753983 34 H 3.869496 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050546 9.126265 8.866190 9.894421 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192237 4.832313 2.704944 2.735571 2.158525 39 H 8.138341 6.859894 5.045625 4.640085 3.394282 40 H 6.933629 6.173890 5.897972 4.612335 3.394989 41 H 4.460968 3.762816 4.053944 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561695 5.291477 5.482144 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709090 32 H 12.434491 13.670142 13.855000 12.829427 11.508835 33 H 9.625365 10.974685 11.514451 10.804060 9.431882 34 H 8.922482 10.199201 10.576859 9.754725 8.413730 35 H 11.135143 12.155774 12.068022 10.938062 9.798254 36 H 6.238316 7.306446 7.293368 6.203431 4.908007 37 H 2.876397 4.206575 5.251150 5.289071 4.302193 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292275 9.440318 9.551290 8.536417 7.252289 43 H 7.806072 9.058906 9.422072 8.615476 7.289894 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989878 3.570840 0.000000 35 H 13.271842 5.609250 7.027142 4.251741 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821172 37 H 6.581516 10.688774 7.349304 6.961829 10.046826 38 H 4.567918 12.460960 9.366731 8.833870 11.410905 39 H 2.664446 14.569344 11.702435 11.008878 13.118455 40 H 2.667201 13.146649 11.418679 10.270975 11.058484 41 H 4.585073 10.736529 8.980989 7.865077 8.942032 42 H 10.873267 4.576695 3.828176 4.524068 6.135251 43 H 10.797531 5.146774 2.781332 4.432927 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590568 2.205562 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525630 6.310316 4.944784 4.290253 0.000000 41 H 4.099306 4.782051 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459074 10.369242 8.874993 43 H 3.380085 6.114651 7.755268 9.875808 9.147346 41 42 43 41 H 0.000000 42 H 6.515729 0.000000 43 H 6.776029 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051532978 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 = 2822.8699356261 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000051 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1879 1792. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1879 1792. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000485 -0.000000123 -0.000000284 2 9 -0.000001649 0.000001443 0.000000649 3 9 0.000000285 -0.000000019 0.000000089 4 8 -0.000001071 0.000000068 -0.000000394 5 1 -0.000001188 0.000000322 -0.000000126 6 7 -0.000002010 -0.000000234 -0.000000919 7 7 -0.000001017 -0.000000337 -0.000000662 8 7 -0.000001101 -0.000000394 -0.000000780 9 7 0.000000561 -0.000000147 0.000000127 10 7 0.000003099 -0.000000323 0.000000840 11 6 -0.000001575 -0.000000282 -0.000000759 12 6 -0.000001672 -0.000000377 -0.000000944 13 6 -0.000000608 -0.000000502 -0.000000698 14 6 -0.000000631 -0.000000082 -0.000000321 15 6 -0.000000636 0.000000324 0.000000062 16 6 -0.000001083 0.000000727 0.000000266 17 6 -0.000001127 0.000001161 0.000000538 18 6 -0.000000714 0.000001076 0.000000686 19 6 -0.000000274 0.000000773 0.000000471 20 6 -0.000000215 0.000000271 0.000000255 21 6 -0.000000044 -0.000000066 -0.000000065 22 6 0.000000013 -0.000000151 -0.000000099 23 6 -0.000000006 -0.000000184 -0.000000134 24 6 0.000000614 -0.000000166 0.000000014 25 6 0.000001082 -0.000000221 0.000000213 26 6 0.000001109 -0.000000269 0.000000189 27 6 0.000001612 -0.000000339 0.000000311 28 6 0.000002127 -0.000000254 0.000000570 29 6 0.000002160 -0.000000195 0.000000585 30 6 0.000001618 -0.000000160 0.000000431 31 6 0.000002686 -0.000000272 0.000000757 32 1 -0.000001665 -0.000000162 -0.000000736 33 1 -0.000001844 -0.000000396 -0.000001021 34 1 -0.000001485 0.000000743 0.000000090 35 1 -0.000000692 0.000001416 0.000000968 36 1 0.000000346 -0.000000133 0.000000016 37 1 -0.000000113 -0.000000170 -0.000000214 38 1 0.000000706 -0.000000288 0.000000011 39 1 0.000001627 -0.000000346 0.000000301 40 1 0.000002538 -0.000000165 0.000000772 41 1 0.000001621 -0.000000129 0.000000481 42 1 -0.000000232 -0.000000639 -0.000000624 43 1 -0.000000665 -0.000000800 -0.000000912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003099 RMS 0.000000888 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 0.000000020 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 75 DE= 2.55D-11 DEPred=-7.42D-12 R=-3.43D+00 Trust test=-3.43D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00505 0.00599 0.00747 0.01139 Eigenvalues --- 0.01209 0.01290 0.01528 0.01627 0.01842 Eigenvalues --- 0.01857 0.01884 0.01936 0.02075 0.02119 Eigenvalues --- 0.02120 0.02147 0.02183 0.02188 0.02223 Eigenvalues --- 0.02229 0.02237 0.02254 0.02260 0.02289 Eigenvalues --- 0.02318 0.02362 0.02458 0.02495 0.02523 Eigenvalues --- 0.02616 0.03461 0.03781 0.04721 0.05347 Eigenvalues --- 0.05574 0.06440 0.06887 0.07025 0.07591 Eigenvalues --- 0.07898 0.08202 0.09290 0.12257 0.12826 Eigenvalues --- 0.15458 0.15802 0.15914 0.15972 0.15999 Eigenvalues --- 0.16003 0.16005 0.16017 0.16137 0.16157 Eigenvalues --- 0.16311 0.17656 0.19761 0.21699 0.22060 Eigenvalues --- 0.22637 0.23002 0.23475 0.23616 0.23708 Eigenvalues --- 0.23967 0.24381 0.24767 0.24894 0.24985 Eigenvalues --- 0.25313 0.25508 0.25850 0.26156 0.26854 Eigenvalues --- 0.28198 0.29619 0.32836 0.33737 0.34840 Eigenvalues --- 0.34906 0.35428 0.35503 0.35803 0.35866 Eigenvalues --- 0.35878 0.35920 0.35955 0.36118 0.36238 Eigenvalues --- 0.36347 0.36458 0.36944 0.38496 0.40837 Eigenvalues --- 0.41159 0.41487 0.42202 0.42480 0.42983 Eigenvalues --- 0.43763 0.45125 0.45280 0.46229 0.46576 Eigenvalues --- 0.46759 0.47254 0.47377 0.47980 0.49897 Eigenvalues --- 0.50446 0.52241 0.52423 0.52737 0.53628 Eigenvalues --- 0.53792 0.54717 0.55676 0.56658 0.57042 Eigenvalues --- 0.60916 0.67158 1.28868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-8.02581254D-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= 9.99086990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 -0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00001 0.00001 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 -0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 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0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 0.00000 0.00000 -2.93627 D33 -2.99295 -0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 -0.00000 0.00000 0.00000 0.00000 -0.89022 D37 -2.98596 0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 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D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-8.591581D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233491 5.334818 7.763218 2 9 0 -0.209882 7.357435 1.458849 3 9 0 3.035375 10.100014 4.839440 4 8 0 2.786688 5.893094 5.091418 5 1 0 1.841229 5.708163 5.039603 6 7 0 4.846994 6.242500 1.499958 7 7 0 4.806156 8.242562 2.548193 8 7 0 4.711676 7.233172 3.441760 9 7 0 1.918375 7.707936 8.768187 10 7 0 -0.159770 9.190526 15.909504 11 6 0 4.889047 7.595877 1.403996 12 6 0 4.725139 6.052931 2.797279 13 6 0 4.466993 7.507001 4.832557 14 6 0 2.978498 7.285977 5.179772 15 6 0 2.077010 8.054421 4.163793 16 6 0 1.283489 7.344915 3.263293 17 6 0 0.549880 8.050003 2.326602 18 6 0 0.525031 9.443442 2.307308 19 6 0 1.348599 10.127426 3.174046 20 6 0 2.124178 9.440044 4.058438 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252301 7.097362 7.625953 23 6 0 1.777295 5.495466 9.377440 24 6 0 1.657978 6.836583 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068333 6.441360 12.147552 27 6 0 0.700247 6.918348 13.391477 28 6 0 0.530012 8.292026 13.583790 29 6 0 0.732313 9.179793 12.523083 30 6 0 1.099855 8.692677 11.283603 31 6 0 0.149368 8.788419 14.867561 32 1 0 4.989774 8.118169 0.467341 33 1 0 4.646990 5.111137 3.311737 34 1 0 1.269202 6.266391 3.229064 35 1 0 -0.182954 9.937109 1.649702 36 1 0 2.643797 8.886339 6.628799 37 1 0 1.608259 4.622605 9.985547 38 1 0 1.201639 5.377075 12.017766 39 1 0 0.545597 6.235925 14.214069 40 1 0 0.600000 10.240742 12.676294 41 1 0 1.258166 9.368515 10.456557 42 1 0 4.749544 8.536212 5.018568 43 1 0 5.061622 6.838386 5.451945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847096 5.178491 5.414288 4.155181 4.674316 7 N 6.501543 5.208719 3.440291 4.008272 4.628292 8 N 5.331055 5.307459 3.603093 2.867535 3.621908 9 N 2.596334 7.620941 4.733368 4.191211 4.231711 10 N 9.325029 14.566543 11.557788 11.686987 11.588166 11 C 7.252867 5.104797 4.637787 4.573452 5.105908 12 C 5.602192 5.277079 4.837830 3.007692 3.669308 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835112 1.408801 1.950006 15 C 4.514044 3.610039 2.357841 2.456719 2.515464 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305836 1.345320 4.085900 4.159300 3.809485 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753241 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170585 2.856519 2.964466 23 C 1.685121 8.373761 6.586203 4.421195 4.343518 24 C 2.555758 8.514422 6.054425 4.884880 4.846670 25 C 3.984066 9.734889 7.056297 6.340606 6.278204 26 C 4.669520 10.803768 8.406159 7.283019 7.187342 27 C 6.044477 11.975339 9.418767 8.619476 8.515878 28 C 6.747294 12.183395 9.274122 9.108669 9.022126 29 C 6.300292 11.252822 8.073988 8.381676 8.323724 30 C 4.995343 10.001203 6.874160 7.001873 6.960207 31 C 8.169615 13.489638 10.517249 10.531445 10.437390 32 H 8.280940 5.347732 5.182918 5.584500 6.052029 33 H 5.068599 5.662885 5.460776 2.690622 3.348769 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024672 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368008 3.642864 37 H 2.415969 9.137259 7.649908 5.191853 5.069030 38 H 4.378090 10.835356 8.786188 7.124110 7.015229 39 H 6.728629 12.826697 10.440969 9.400147 9.280518 40 H 7.132650 11.610359 8.207749 9.011881 8.966826 41 H 4.947327 9.335864 5.936798 6.572644 6.563652 42 H 4.910454 6.217477 2.327216 3.293051 4.056673 43 H 3.949814 6.633475 3.888323 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033138 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441607 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423717 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010648 16 C 4.125922 3.704904 3.434648 5.553262 12.861413 17 C 4.734511 4.266388 4.385355 6.594225 13.649162 18 C 5.438493 4.452884 4.868294 6.833472 13.621772 19 C 5.489443 3.987368 4.445072 6.121518 12.858649 20 C 4.917706 3.302697 3.456259 5.022378 12.071721 21 C 5.696988 4.538539 3.751297 2.372850 9.903988 22 C 6.707536 5.798044 4.855352 1.337537 8.877873 23 C 8.487393 7.959846 6.845619 2.299155 7.750713 24 C 8.864423 7.984164 7.019271 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299960 10.457693 9.470572 3.707681 4.818551 27 C 12.611920 11.669998 10.732546 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127142 10.815407 10.104211 4.203850 3.501968 30 C 10.759374 9.499824 8.756135 2.822589 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630351 14.087232 34 H 3.973786 4.108391 3.581974 5.760326 13.091451 35 H 6.242830 5.345091 5.871981 7.749685 14.279351 36 H 6.176486 4.662788 4.143224 2.547910 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686684 38 H 11.165207 10.529784 9.450572 4.062805 5.616180 39 H 13.422022 12.580604 11.592814 5.805942 3.478751 40 H 12.606879 11.147327 10.546468 4.840096 3.483368 41 H 10.142600 8.740608 8.105171 2.458453 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964196 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652163 4.681713 3.823938 2.389019 18 C 4.824325 5.420014 5.066139 4.350311 2.790081 19 C 4.698573 5.305138 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524660 3.588276 2.558660 3.596282 23 C 8.813089 7.231810 5.651257 4.719029 5.815513 24 C 8.981318 7.639059 5.702326 4.777898 5.732281 25 C 10.334507 9.063666 7.020493 6.142932 7.002074 26 C 11.461011 10.047424 8.136070 7.274069 8.207302 27 C 12.716320 11.365991 9.369632 8.529812 9.398739 28 C 12.955045 11.788192 9.628092 8.811058 9.549137 29 C 11.975864 10.968646 8.711501 7.909242 8.541218 30 C 10.638025 9.598367 7.372885 6.539485 7.214839 31 C 14.323208 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075989 2.843494 3.317130 3.999215 34 H 4.266344 3.489342 3.786314 2.786846 2.173320 35 H 5.591685 6.363423 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184689 2.662629 37 H 9.656445 7.964419 6.560900 5.662736 6.774209 38 H 11.453042 9.893897 8.174738 7.318422 8.343821 39 H 13.594594 12.159159 10.247230 9.414889 10.327642 40 H 12.347305 11.495629 9.162488 8.401532 8.912028 41 H 9.913345 9.037563 6.737298 5.927982 6.480450 42 H 3.737488 3.331877 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647025 6.064284 5.460535 4.269864 23 C 6.406801 7.599113 8.193988 7.753768 6.631123 24 C 6.516883 7.602628 7.966541 7.359496 6.275646 25 C 7.817181 8.813710 9.057126 8.390305 7.384470 26 C 8.932680 9.965319 10.302334 9.705124 8.691414 27 C 10.153928 11.123611 11.369503 10.729139 9.772008 28 C 10.391218 11.259807 11.335115 10.601960 9.725823 29 C 9.455913 10.260503 10.221279 9.417128 8.582262 30 C 8.134836 8.996853 9.025959 8.239253 7.335584 31 C 11.748573 12.569062 12.582930 11.830865 11.007344 32 H 4.706572 4.813955 5.007571 4.962008 4.780688 33 H 4.037976 5.137484 6.063687 6.005123 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259832 8.457344 9.130674 8.761679 7.655358 38 H 8.973288 10.074124 10.549224 10.039861 8.983857 39 H 11.031493 12.025089 12.331242 11.733315 10.765460 40 H 9.872060 10.579129 10.399865 9.532364 8.788155 41 H 7.472527 8.266578 8.182504 7.322506 6.456858 42 H 4.063707 5.012011 5.101030 4.183377 2.937909 43 H 4.395573 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011415 4.719849 3.011788 2.500890 1.397179 27 C 7.205673 5.973457 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202869 4.253500 2.785637 29 C 6.454685 5.534326 4.955938 3.747019 2.414340 30 C 5.092269 4.153500 3.783456 2.471842 1.397876 31 C 8.775262 7.728058 6.605688 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319031 6.721280 7.304545 8.753986 34 H 3.869497 4.581444 6.217315 6.556873 7.921770 35 H 5.999228 7.050547 9.126263 8.866188 9.894419 36 H 1.080597 2.085192 4.450154 3.861634 4.914792 37 H 4.829346 3.479496 1.077151 2.227080 2.930858 38 H 6.192244 4.832317 2.704943 2.735573 2.158525 39 H 8.138345 6.859896 5.045625 4.640086 3.394282 40 H 6.933622 6.173887 5.897975 4.612335 3.394990 41 H 4.460959 3.762812 4.053947 2.659028 2.141221 42 H 2.691026 3.886512 6.089349 5.901560 7.094181 43 H 2.826470 3.561694 5.291479 5.482146 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434498 13.670147 13.854998 12.829417 11.508825 33 H 9.625378 10.974696 11.514453 10.804053 9.431874 34 H 8.922466 10.199186 10.576859 9.754740 8.413747 35 H 11.135117 12.155749 12.068019 10.938083 9.798278 36 H 6.238320 7.306448 7.293366 6.203424 4.907999 37 H 2.876397 4.206577 5.251155 5.289077 4.302198 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292294 9.440334 9.551288 8.536398 7.252267 43 H 7.806097 9.058927 9.422073 8.615456 7.289871 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933989 4.153353 0.000000 34 H 11.961156 4.989876 3.570841 0.000000 35 H 13.271839 5.609246 7.027142 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506866 5.821172 37 H 6.581522 10.688773 7.349305 6.961828 10.046825 38 H 4.567918 12.460974 9.366755 8.833840 11.410861 39 H 2.664446 14.569354 11.702453 11.008854 13.118416 40 H 2.667201 13.146634 11.418665 10.271001 11.058523 41 H 4.585073 10.736513 8.980972 7.865110 8.942082 42 H 10.873265 4.576695 3.828176 4.524068 6.135251 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590577 2.205556 0.000000 39 H 8.304423 4.648919 2.447808 0.000000 40 H 6.525619 6.310323 4.944784 4.290253 0.000000 41 H 4.099292 4.782058 4.286275 4.943659 2.474105 42 H 2.673874 7.060799 8.459110 10.369268 8.874960 43 H 3.380085 6.114651 7.755314 9.875842 9.147312 41 42 43 41 H 0.000000 42 H 6.515687 0.000000 43 H 6.775985 1.779838 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): 0.3357449 0.0584791 0.0557241 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 2822.9052189682 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 = 2822.8700012948 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2524. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2296 1626. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2154. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1691 219. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000547 -0.000000172 -0.000000351 2 9 -0.000001617 0.000001483 0.000000680 3 9 0.000000226 -0.000000026 0.000000050 4 8 -0.000001111 -0.000000017 -0.000000380 5 1 -0.000001132 0.000000340 -0.000000134 6 7 -0.000002036 -0.000000274 -0.000000890 7 7 -0.000001094 -0.000000340 -0.000000681 8 7 -0.000001088 -0.000000437 -0.000000713 9 7 0.000000557 -0.000000158 0.000000075 10 7 0.000003094 -0.000000308 0.000000876 11 6 -0.000001496 -0.000000245 -0.000000760 12 6 -0.000001692 -0.000000356 -0.000001001 13 6 -0.000000597 -0.000000513 -0.000000692 14 6 -0.000000519 -0.000000109 -0.000000224 15 6 -0.000000666 0.000000469 0.000000055 16 6 -0.000001168 0.000000711 0.000000202 17 6 -0.000001184 0.000000996 0.000000464 18 6 -0.000000683 0.000001147 0.000000697 19 6 -0.000000145 0.000000675 0.000000621 20 6 -0.000000216 0.000000408 0.000000186 21 6 -0.000000053 -0.000000121 -0.000000066 22 6 0.000000087 -0.000000044 -0.000000095 23 6 0.000000023 -0.000000138 -0.000000083 24 6 0.000000517 -0.000000186 0.000000013 25 6 0.000001115 -0.000000222 0.000000247 26 6 0.000001116 -0.000000257 0.000000176 27 6 0.000001649 -0.000000292 0.000000338 28 6 0.000002131 -0.000000247 0.000000560 29 6 0.000002116 -0.000000217 0.000000585 30 6 0.000001606 -0.000000158 0.000000464 31 6 0.000002696 -0.000000311 0.000000679 32 1 -0.000001666 -0.000000162 -0.000000737 33 1 -0.000001860 -0.000000388 -0.000001006 34 1 -0.000001484 0.000000751 0.000000100 35 1 -0.000000732 0.000001425 0.000000938 36 1 0.000000364 -0.000000134 0.000000010 37 1 -0.000000110 -0.000000192 -0.000000190 38 1 0.000000737 -0.000000302 0.000000005 39 1 0.000001641 -0.000000339 0.000000297 40 1 0.000002525 -0.000000186 0.000000765 41 1 0.000001593 -0.000000133 0.000000467 42 1 -0.000000222 -0.000000641 -0.000000621 43 1 -0.000000677 -0.000000779 -0.000000926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003094 RMS 0.000000888 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 0.000000024 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 76 DE= -2.23D-11 DEPred=-8.59D-12 R= 2.59D+00 Trust test= 2.59D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00101 0.00502 0.00595 0.00752 0.01136 Eigenvalues --- 0.01206 0.01285 0.01530 0.01627 0.01842 Eigenvalues --- 0.01865 0.01891 0.01928 0.02077 0.02119 Eigenvalues --- 0.02121 0.02152 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02237 0.02254 0.02260 0.02294 Eigenvalues --- 0.02319 0.02361 0.02458 0.02495 0.02523 Eigenvalues --- 0.02617 0.03462 0.03779 0.04745 0.05348 Eigenvalues --- 0.05574 0.06442 0.06893 0.07034 0.07588 Eigenvalues --- 0.07904 0.08206 0.09292 0.12263 0.12826 Eigenvalues --- 0.15462 0.15810 0.15915 0.15972 0.15999 Eigenvalues --- 0.16003 0.16005 0.16017 0.16138 0.16158 Eigenvalues --- 0.16312 0.17665 0.19751 0.21691 0.22060 Eigenvalues --- 0.22654 0.23002 0.23467 0.23619 0.23722 Eigenvalues --- 0.23967 0.24382 0.24781 0.24896 0.24983 Eigenvalues --- 0.25312 0.25515 0.25851 0.26154 0.26868 Eigenvalues --- 0.28212 0.29611 0.32844 0.33761 0.34847 Eigenvalues --- 0.34904 0.35424 0.35507 0.35804 0.35866 Eigenvalues --- 0.35878 0.35919 0.35955 0.36117 0.36239 Eigenvalues --- 0.36346 0.36460 0.36939 0.38511 0.40846 Eigenvalues --- 0.41148 0.41468 0.42204 0.42483 0.42982 Eigenvalues --- 0.43762 0.45122 0.45269 0.46230 0.46564 Eigenvalues --- 0.46761 0.47254 0.47381 0.47995 0.49903 Eigenvalues --- 0.50452 0.52231 0.52437 0.52738 0.53633 Eigenvalues --- 0.53794 0.54713 0.55660 0.56673 0.57043 Eigenvalues --- 0.60923 0.67185 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=-1.16109165D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01228636D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 -0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00001 0.00001 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07509 0.00000 0.00000 0.00007 0.00007 -3.07502 D80 0.06705 0.00000 0.00000 0.00007 0.00007 0.06712 D81 0.07810 0.00000 0.00000 0.00007 0.00007 0.07817 D82 -3.06295 0.00000 0.00000 0.00007 0.00007 -3.06288 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00894 0.00000 0.00000 0.00001 0.00001 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00001 0.00001 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00001 -0.00001 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.129741D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233468 5.334817 7.763214 2 9 0 -0.209881 7.357469 1.458846 3 9 0 3.035400 10.100011 4.839444 4 8 0 2.786673 5.893093 5.091415 5 1 0 1.841213 5.708171 5.039598 6 7 0 4.846986 6.242485 1.499958 7 7 0 4.806167 8.242545 2.548196 8 7 0 4.711675 7.233155 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159765 9.190521 15.909508 11 6 0 4.889055 7.595862 1.403999 12 6 0 4.725127 6.052915 2.797279 13 6 0 4.466993 7.506984 4.832559 14 6 0 2.978496 7.285974 5.179771 15 6 0 2.077015 8.054428 4.163793 16 6 0 1.283488 7.344932 3.263291 17 6 0 0.549887 8.050028 2.326601 18 6 0 0.525051 9.443468 2.307309 19 6 0 1.348625 10.127442 3.174049 20 6 0 2.124197 9.440051 4.058441 21 6 0 2.626816 7.812875 6.505994 22 6 0 2.252293 7.097361 7.625952 23 6 0 1.777275 5.495467 9.377436 24 6 0 1.657971 6.836585 9.749516 25 6 0 1.270648 7.320233 11.080423 26 6 0 1.068404 6.441366 12.147570 27 6 0 0.700321 6.918353 13.391496 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732239 9.179786 12.523066 30 6 0 1.099780 8.692671 11.283585 31 6 0 0.149371 8.788415 14.867563 32 1 0 4.989789 8.118154 0.467344 33 1 0 4.646967 5.111121 3.311736 34 1 0 1.269190 6.266408 3.229061 35 1 0 -0.182929 9.937142 1.649704 36 1 0 2.643807 8.886337 6.628801 37 1 0 1.608227 4.622607 9.985542 38 1 0 1.201774 5.377087 12.017797 39 1 0 0.545731 6.235934 14.214102 40 1 0 0.599869 10.240730 12.676263 41 1 0 1.258034 9.368505 10.456525 42 1 0 4.749553 8.536193 5.018571 43 1 0 5.061615 6.838364 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221791 0.000000 5 H 2.776930 4.443979 4.555700 0.964768 0.000000 6 N 6.847095 5.178493 5.414288 4.155181 4.674315 7 N 6.501543 5.208722 3.440292 4.008272 4.628292 8 N 5.331054 5.307460 3.603093 2.867535 3.621907 9 N 2.596334 7.620941 4.733369 4.191211 4.231712 10 N 9.325027 14.566544 11.557793 11.686987 11.588167 11 C 7.252867 5.104800 4.637788 4.573453 5.105908 12 C 5.602190 5.277080 4.837830 3.007692 3.669306 13 C 4.277345 5.768661 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515464 16 C 5.019196 2.342292 3.625453 2.776588 2.478973 17 C 6.305836 1.345320 4.085901 4.159301 3.809484 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807577 2.859252 2.390011 2.682773 22 C 1.767981 6.645536 4.170586 2.856519 2.964467 23 C 1.685121 8.373763 6.586203 4.421195 4.343521 24 C 2.555758 8.514423 6.054426 4.884879 4.846672 25 C 3.984066 9.734891 7.056298 6.340606 6.278206 26 C 4.669518 10.803799 8.406156 7.283019 7.187355 27 C 6.044476 11.975368 9.418765 8.619476 8.515890 28 C 6.747292 12.183396 9.274125 9.108668 9.022128 29 C 6.300291 11.252795 8.073996 8.381675 8.323715 30 C 4.995342 10.001173 6.874168 7.001872 6.960197 31 C 8.169613 13.489639 10.517254 10.531444 10.437391 32 H 8.280941 5.347736 5.182919 5.584501 6.052029 33 H 5.068597 5.662884 5.460775 2.690620 3.348766 34 H 4.728238 2.551809 4.517670 2.431149 1.979112 35 H 8.024672 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642865 37 H 2.415970 9.137261 7.649909 5.191853 5.069033 38 H 4.378089 10.835411 8.786180 7.124109 7.015252 39 H 6.728628 12.826744 10.440966 9.400148 9.280536 40 H 7.132649 11.610312 8.207762 9.011880 8.966810 41 H 4.947326 9.335805 5.936812 6.572642 6.563630 42 H 4.910454 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633476 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536847 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441610 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584632 2.423717 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248752 3.177075 2.852587 4.620136 12.010650 16 C 4.125924 3.704906 3.434649 5.553262 12.861414 17 C 4.734513 4.266390 4.385356 6.594225 13.649164 18 C 5.438496 4.452886 4.868294 6.833472 13.621775 19 C 5.489445 3.987370 4.445073 6.121518 12.858653 20 C 4.917707 3.302699 3.456259 5.022378 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299156 7.750710 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299950 10.457681 9.470556 3.707679 4.818551 27 C 12.611911 11.669987 10.732533 4.845832 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127151 10.815421 10.104225 4.203852 3.501967 30 C 10.759383 9.499838 8.756150 2.822592 4.820111 31 C 14.395910 13.181446 12.400903 6.441988 1.158837 32 H 2.145884 2.092639 3.115724 8.860353 16.313439 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973788 4.108393 3.581975 5.760326 13.091451 35 H 6.242833 5.345093 5.871982 7.749684 14.279355 36 H 6.176486 4.662789 4.143224 2.547911 9.699694 37 H 9.225980 8.868195 7.698532 3.331277 7.686677 38 H 11.165188 10.529760 9.450543 4.062801 5.616181 39 H 13.422008 12.580587 11.592793 5.805940 3.478751 40 H 12.606894 11.147351 10.546491 4.840099 3.483368 41 H 10.142616 8.740634 8.105199 2.458459 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964199 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242962 3.201160 1.544353 0.000000 15 C 3.966650 3.589695 2.541444 1.560577 0.000000 16 C 4.064485 3.705584 3.552966 2.559184 1.394264 17 C 4.459354 4.652164 4.681714 3.823938 2.389019 18 C 4.824329 5.420014 5.066139 4.350311 2.790081 19 C 4.698576 5.305138 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506033 1.469752 2.417961 22 C 6.775966 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231808 5.651255 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461001 10.047410 8.136051 7.274065 8.207312 27 C 12.716312 11.365979 9.369616 8.529809 9.398748 28 C 12.955047 11.788191 9.628093 8.811059 9.549138 29 C 11.975875 10.968656 8.711518 7.909245 8.541212 30 C 10.638036 9.598377 7.372904 6.539488 7.214831 31 C 14.323210 13.195161 10.999329 10.203655 10.900700 32 H 1.077153 3.124717 4.438687 5.190837 4.706596 33 H 3.141975 1.075989 2.843494 3.317128 3.999214 34 H 4.266347 3.489342 3.786315 2.786846 2.173320 35 H 5.591689 6.363424 6.136612 5.429979 3.869444 36 H 5.831382 5.200070 2.907422 2.184688 2.662629 37 H 9.656446 7.964419 6.560900 5.662737 6.774210 38 H 11.453022 9.893873 8.174703 7.318414 8.343835 39 H 13.594580 12.159141 10.247205 9.414885 10.327656 40 H 12.347323 11.495646 9.162517 8.401538 8.912016 41 H 9.913365 9.037584 6.737334 5.927989 6.480433 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673029 4.970433 4.253569 2.981752 22 C 4.475789 5.647024 6.064284 5.460535 4.269864 23 C 6.406802 7.599114 8.193989 7.753769 6.631124 24 C 6.516883 7.602629 7.966542 7.359497 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384472 26 C 8.932699 9.965344 10.302358 9.705140 8.691422 27 C 10.153945 11.123634 11.369526 10.729155 9.772017 28 C 10.391219 11.259809 11.335118 10.601963 9.725826 29 C 9.455897 10.260482 10.221259 9.417117 8.582259 30 C 8.134818 8.996829 9.025936 8.239239 7.335579 31 C 11.748574 12.569064 12.582933 11.830869 11.007347 32 H 4.706575 4.813960 5.007576 4.962012 4.780691 33 H 4.037976 5.137483 6.063687 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857246 4.845082 3.892705 2.680177 37 H 7.259832 8.457345 9.130675 8.761680 7.655359 38 H 8.973320 10.074168 10.549265 10.039886 8.983869 39 H 11.031520 12.025125 12.331278 11.733339 10.765472 40 H 9.872033 10.579092 10.399829 9.532342 8.788147 41 H 7.472490 8.266530 8.182457 7.322475 6.456844 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395574 5.620642 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011411 4.719847 3.011787 2.500889 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397390 6.315799 5.202866 4.253500 2.785636 29 C 6.454690 5.534327 4.955935 3.747019 2.414340 30 C 5.092274 4.153502 3.783453 2.471842 1.397876 31 C 8.775264 7.728058 6.605685 5.681542 4.213698 32 H 6.491697 7.731854 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753983 34 H 3.869496 4.581444 6.217316 6.556873 7.921770 35 H 5.999227 7.050546 9.126265 8.866190 9.894421 36 H 1.080597 2.085192 4.450153 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192236 4.832312 2.704944 2.735571 2.158525 39 H 8.138341 6.859894 5.045625 4.640085 3.394282 40 H 6.933630 6.173890 5.897971 4.612335 3.394989 41 H 4.460969 3.762816 4.053944 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901558 7.094180 43 H 2.826470 3.561695 5.291477 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434490 13.670141 13.855000 12.829428 11.508836 33 H 9.625364 10.974683 11.514451 10.804061 9.431883 34 H 8.922484 10.199203 10.576859 9.754723 8.413727 35 H 11.135146 12.155776 12.068021 10.938058 9.798250 36 H 6.238316 7.306445 7.293369 6.203431 4.908008 37 H 2.876397 4.206574 5.251149 5.289070 4.302192 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292272 9.440316 9.551290 8.536420 7.252291 43 H 7.806069 9.058903 9.422072 8.615479 7.289897 31 32 33 34 35 31 C 0.000000 32 H 15.206749 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989879 3.570840 0.000000 35 H 13.271842 5.609252 7.027142 4.251741 0.000000 36 H 8.608659 6.637566 5.409975 4.506865 5.821171 37 H 6.581516 10.688774 7.349304 6.961829 10.046826 38 H 4.567919 12.460958 9.366728 8.833874 11.410910 39 H 2.664446 14.569343 11.702433 11.008881 13.118460 40 H 2.667201 13.146651 11.418681 10.270972 11.058479 41 H 4.585073 10.736531 8.980991 7.865073 8.942025 42 H 10.873267 4.576695 3.828176 4.524069 6.135251 43 H 10.797531 5.146774 2.781332 4.432927 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590567 2.205562 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525631 6.310315 4.944784 4.290253 0.000000 41 H 4.099308 4.782050 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459069 10.369238 8.874997 43 H 3.380085 6.114651 7.755262 9.875804 9.147351 41 42 43 41 H 0.000000 42 H 6.515734 0.000000 43 H 6.776035 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051380625 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 = 2822.8699203915 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2322 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2779 1225. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 Conv=0.88D-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 -0.000000482 -0.000000127 -0.000000294 2 9 -0.000001652 0.000001443 0.000000654 3 9 0.000000299 -0.000000007 0.000000104 4 8 -0.000001070 0.000000085 -0.000000398 5 1 -0.000001193 0.000000318 -0.000000122 6 7 -0.000002024 -0.000000238 -0.000000908 7 7 -0.000001022 -0.000000327 -0.000000657 8 7 -0.000001097 -0.000000379 -0.000000777 9 7 0.000000555 -0.000000150 0.000000139 10 7 0.000003095 -0.000000325 0.000000836 11 6 -0.000001565 -0.000000296 -0.000000747 12 6 -0.000001664 -0.000000385 -0.000000967 13 6 -0.000000601 -0.000000495 -0.000000714 14 6 -0.000000635 -0.000000097 -0.000000330 15 6 -0.000000643 0.000000327 0.000000049 16 6 -0.000001075 0.000000720 0.000000281 17 6 -0.000001120 0.000001174 0.000000538 18 6 -0.000000718 0.000001073 0.000000684 19 6 -0.000000284 0.000000781 0.000000457 20 6 -0.000000230 0.000000243 0.000000252 21 6 -0.000000046 -0.000000055 -0.000000045 22 6 0.000000011 -0.000000152 -0.000000107 23 6 -0.000000006 -0.000000187 -0.000000119 24 6 0.000000629 -0.000000162 -0.000000008 25 6 0.000001076 -0.000000229 0.000000215 26 6 0.000001107 -0.000000268 0.000000198 27 6 0.000001609 -0.000000351 0.000000302 28 6 0.000002119 -0.000000248 0.000000581 29 6 0.000002167 -0.000000196 0.000000579 30 6 0.000001617 -0.000000149 0.000000434 31 6 0.000002696 -0.000000270 0.000000759 32 1 -0.000001667 -0.000000161 -0.000000733 33 1 -0.000001841 -0.000000396 -0.000001025 34 1 -0.000001481 0.000000743 0.000000088 35 1 -0.000000685 0.000001415 0.000000971 36 1 0.000000345 -0.000000137 0.000000013 37 1 -0.000000114 -0.000000165 -0.000000216 38 1 0.000000702 -0.000000286 0.000000012 39 1 0.000001625 -0.000000346 0.000000300 40 1 0.000002539 -0.000000163 0.000000774 41 1 0.000001625 -0.000000130 0.000000483 42 1 -0.000000236 -0.000000643 -0.000000623 43 1 -0.000000666 -0.000000802 -0.000000911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003095 RMS 0.000000889 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 0.000000025 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 77 DE= 2.55D-11 DEPred=-1.13D-11 R=-2.25D+00 Trust test=-2.25D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00505 0.00599 0.00744 0.01139 Eigenvalues --- 0.01210 0.01291 0.01527 0.01627 0.01842 Eigenvalues --- 0.01856 0.01884 0.01936 0.02075 0.02119 Eigenvalues --- 0.02120 0.02146 0.02183 0.02188 0.02223 Eigenvalues --- 0.02229 0.02237 0.02254 0.02261 0.02289 Eigenvalues --- 0.02318 0.02362 0.02459 0.02495 0.02523 Eigenvalues --- 0.02617 0.03463 0.03781 0.04718 0.05347 Eigenvalues --- 0.05574 0.06439 0.06889 0.07024 0.07589 Eigenvalues --- 0.07897 0.08202 0.09291 0.12258 0.12826 Eigenvalues --- 0.15459 0.15797 0.15914 0.15973 0.15999 Eigenvalues --- 0.16003 0.16005 0.16017 0.16138 0.16157 Eigenvalues --- 0.16311 0.17647 0.19759 0.21696 0.22060 Eigenvalues --- 0.22632 0.23003 0.23477 0.23615 0.23705 Eigenvalues --- 0.23967 0.24380 0.24768 0.24892 0.24985 Eigenvalues --- 0.25312 0.25509 0.25851 0.26159 0.26864 Eigenvalues --- 0.28210 0.29629 0.32832 0.33735 0.34839 Eigenvalues --- 0.34906 0.35427 0.35503 0.35803 0.35867 Eigenvalues --- 0.35878 0.35920 0.35955 0.36117 0.36240 Eigenvalues --- 0.36348 0.36458 0.36949 0.38478 0.40836 Eigenvalues --- 0.41158 0.41492 0.42201 0.42483 0.42982 Eigenvalues --- 0.43762 0.45126 0.45282 0.46230 0.46579 Eigenvalues --- 0.46761 0.47254 0.47380 0.47989 0.49911 Eigenvalues --- 0.50456 0.52242 0.52425 0.52740 0.53609 Eigenvalues --- 0.53800 0.54721 0.55678 0.56683 0.57041 Eigenvalues --- 0.60924 0.67157 1.28865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.27510861D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48332 0.51668 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 -0.00000 0.00000 -0.00000 3.34100 R2 3.18442 0.00000 -0.00000 0.00000 0.00000 3.18442 R3 2.54229 0.00000 0.00000 -0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 -0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 -0.00000 0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 -0.00000 0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 -0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 -0.00000 0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 -0.00000 -0.00000 0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 -0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 -0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 -0.00000 0.00000 2.05648 R21 2.94906 -0.00000 -0.00000 0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 -0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 -0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 -0.00000 0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 -0.00000 0.00000 0.00000 2.60298 R29 2.05050 -0.00000 -0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 -0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 -0.00000 0.00000 2.60928 R32 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 0.00000 2.63972 R34 2.03552 -0.00000 -0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 -0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 -0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 -0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 -0.00000 0.00000 2.04079 R42 2.64167 0.00000 -0.00000 0.00000 0.00000 2.64167 R43 2.69865 0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 -0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 -0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 0.00000 1.55301 A2 1.90320 0.00000 -0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 -0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 0.00000 1.91553 A6 2.10484 -0.00000 -0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 0.00000 -0.00000 0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 -0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 -0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 -0.00000 0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 -0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 -0.00000 -0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 -0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 -0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 -0.00000 0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 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0.00000 3.13502 D94 -0.00474 0.00000 0.00000 -0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D97 3.13874 0.00000 0.00000 -0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 -0.00000 0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 -0.00000 0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.606871D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233480 5.334818 7.763216 2 9 0 -0.209881 7.357451 1.458847 3 9 0 3.035386 10.100013 4.839442 4 8 0 2.786681 5.893094 5.091417 5 1 0 1.841221 5.708167 5.039601 6 7 0 4.846989 6.242492 1.499958 7 7 0 4.806161 8.242553 2.548194 8 7 0 4.711676 7.233163 3.441761 9 7 0 1.918374 7.707937 8.768186 10 7 0 -0.159768 9.190523 15.909506 11 6 0 4.889050 7.595869 1.403997 12 6 0 4.725132 6.052923 2.797279 13 6 0 4.466993 7.506993 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077012 8.054425 4.163792 16 6 0 1.283489 7.344924 3.263291 17 6 0 0.549884 8.050015 2.326601 18 6 0 0.525042 9.443455 2.307307 19 6 0 1.348613 10.127434 3.174047 20 6 0 2.124187 9.440048 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252297 7.097362 7.625953 23 6 0 1.777286 5.495467 9.377438 24 6 0 1.657975 6.836584 9.749517 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068368 6.441363 12.147561 27 6 0 0.700283 6.918350 13.391487 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732277 9.179789 12.523075 30 6 0 1.099818 8.692674 11.283594 31 6 0 0.149369 8.788416 14.867562 32 1 0 4.989780 8.118161 0.467342 33 1 0 4.646978 5.111129 3.311737 34 1 0 1.269197 6.266400 3.229062 35 1 0 -0.182940 9.937125 1.649701 36 1 0 2.643802 8.886338 6.628800 37 1 0 1.608244 4.622606 9.985545 38 1 0 1.201705 5.377080 12.017781 39 1 0 0.545663 6.235929 14.214085 40 1 0 0.599936 10.240736 12.676280 41 1 0 1.258102 9.368510 10.456542 42 1 0 4.749548 8.536203 5.018569 43 1 0 5.061619 6.838376 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325028 14.566545 11.557790 11.686987 11.588166 11 C 7.252866 5.104796 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054426 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803784 8.406158 7.283019 7.187348 27 C 6.044477 11.975354 9.418766 8.619476 8.515883 28 C 6.747293 12.183397 9.274123 9.108668 9.022126 29 C 6.300291 11.252810 8.073991 8.381675 8.323719 30 C 4.995343 10.001190 6.874164 7.001872 6.960202 31 C 8.169614 13.489640 10.517251 10.531444 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348768 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835384 8.786184 7.124110 7.015240 39 H 6.728629 12.826721 10.440967 9.400147 9.280526 40 H 7.132650 11.610338 8.207755 9.011880 8.966818 41 H 4.947326 9.335837 5.936804 6.572643 6.563641 42 H 4.910454 6.217476 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033138 0.000000 10 N 15.536846 14.285788 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256894 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434648 5.553263 12.861414 17 C 4.734510 4.266388 4.385355 6.594226 13.649164 18 C 5.438493 4.452883 4.868293 6.833473 13.621775 19 C 5.489443 3.987368 4.445072 6.121519 12.858652 20 C 4.917707 3.302698 3.456259 5.022379 12.071723 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750712 24 C 8.864422 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378389 2.432345 5.372534 26 C 11.299955 10.457687 9.470564 3.707680 4.818551 27 C 12.611915 11.669993 10.732540 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127146 10.815414 10.104218 4.203851 3.501968 30 C 10.759378 9.499831 8.756142 2.822591 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313437 33 H 2.145351 3.227097 2.126999 6.630350 14.087230 34 H 3.973785 4.108391 3.581973 5.760326 13.091451 35 H 6.242829 5.345090 5.871980 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686680 38 H 11.165197 10.529772 9.450558 4.062803 5.616180 39 H 13.422015 12.580596 11.592804 5.805941 3.478751 40 H 12.606886 11.147339 10.546479 4.840097 3.483368 41 H 10.142608 8.740621 8.105185 2.458456 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705582 3.552965 2.559184 1.394264 17 C 4.459350 4.652162 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596283 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461006 10.047417 8.136061 7.274067 8.207307 27 C 12.716316 11.365985 9.369624 8.529811 9.398744 28 C 12.955046 11.788191 9.628093 8.811058 9.549138 29 C 11.975869 10.968650 8.711509 7.909244 8.541216 30 C 10.638031 9.598372 7.372894 6.539486 7.214835 31 C 14.323209 13.195161 10.999328 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964418 6.560899 5.662737 6.774210 38 H 11.453032 9.893885 8.174721 7.318418 8.343828 39 H 13.594587 12.159150 10.247218 9.414887 10.327649 40 H 12.347314 11.495637 9.162502 8.401535 8.912023 41 H 9.913355 9.037573 6.737315 5.927985 6.480442 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384471 26 C 8.932690 9.965332 10.302347 9.705133 8.691418 27 C 10.153937 11.123623 11.369516 10.729148 9.772013 28 C 10.391220 11.259809 11.335118 10.601963 9.725825 29 C 9.455906 10.260494 10.221271 9.417124 8.582261 30 C 8.134828 8.996842 9.025950 8.239247 7.335582 31 C 11.748574 12.569064 12.582933 11.830869 11.007346 32 H 4.706572 4.813955 5.007571 4.962009 4.780689 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973304 10.074147 10.549245 10.039874 8.983863 39 H 11.031507 12.025108 12.331261 11.733328 10.765466 40 H 9.872048 10.579112 10.399849 9.532355 8.788152 41 H 7.472509 8.266556 8.182483 7.322492 6.456852 42 H 4.063707 5.012010 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011413 4.719848 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454687 5.534326 4.955936 3.747019 2.414340 30 C 5.092271 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645835 5.319030 6.721278 7.304543 8.753984 34 H 3.869497 4.581444 6.217316 6.556874 7.921771 35 H 5.999229 7.050547 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930856 38 H 6.192240 4.832315 2.704943 2.735572 2.158525 39 H 8.138343 6.859895 5.045625 4.640085 3.394282 40 H 6.933626 6.173888 5.897973 4.612335 3.394989 41 H 4.460964 3.762814 4.053946 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434494 13.670144 13.854999 12.829422 11.508831 33 H 9.625371 10.974690 11.514452 10.804056 9.431878 34 H 8.922475 10.199195 10.576860 9.754732 8.413738 35 H 11.135133 12.155765 12.068023 10.938073 9.798267 36 H 6.238318 7.306447 7.293368 6.203427 4.908003 37 H 2.876397 4.206576 5.251152 5.289073 4.302195 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292284 9.440325 9.551289 8.536409 7.252279 43 H 7.806083 9.058915 9.422072 8.615467 7.289884 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961157 4.989876 3.570840 0.000000 35 H 13.271843 5.609246 7.027141 4.251742 0.000000 36 H 8.608657 6.637566 5.409975 4.506865 5.821173 37 H 6.581519 10.688773 7.349304 6.961829 10.046828 38 H 4.567918 12.460966 9.366741 8.833857 11.410887 39 H 2.664446 14.569349 11.702443 11.008867 13.118440 40 H 2.667201 13.146643 11.418673 10.270987 11.058504 41 H 4.585073 10.736522 8.980981 7.865092 8.942056 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590572 2.205559 0.000000 39 H 8.304421 4.648919 2.447808 0.000000 40 H 6.525625 6.310319 4.944784 4.290253 0.000000 41 H 4.099300 4.782054 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459091 10.369254 8.874978 43 H 3.380085 6.114650 7.755289 9.875823 9.147331 41 42 43 41 H 0.000000 42 H 6.515710 0.000000 43 H 6.776009 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051903392 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 = 2822.8699726655 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2909 548. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1920 1795. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000505 -0.000000124 -0.000000304 2 9 -0.000001633 0.000001456 0.000000651 3 9 0.000000219 -0.000000064 0.000000030 4 8 -0.000001088 0.000000008 -0.000000385 5 1 -0.000001159 0.000000337 -0.000000135 6 7 -0.000001992 -0.000000242 -0.000000931 7 7 -0.000001025 -0.000000353 -0.000000674 8 7 -0.000001110 -0.000000439 -0.000000771 9 7 0.000000574 -0.000000142 0.000000081 10 7 0.000003102 -0.000000310 0.000000869 11 6 -0.000001572 -0.000000241 -0.000000781 12 6 -0.000001690 -0.000000352 -0.000000910 13 6 -0.000000615 -0.000000519 -0.000000667 14 6 -0.000000591 -0.000000075 -0.000000256 15 6 -0.000000631 0.000000394 0.000000080 16 6 -0.000001134 0.000000730 0.000000210 17 6 -0.000001159 0.000001060 0.000000515 18 6 -0.000000692 0.000001114 0.000000690 19 6 -0.000000191 0.000000709 0.000000573 20 6 -0.000000176 0.000000394 0.000000245 21 6 -0.000000043 -0.000000101 -0.000000103 22 6 0.000000043 -0.000000115 -0.000000096 23 6 0.000000002 -0.000000171 -0.000000141 24 6 0.000000557 -0.000000170 0.000000064 25 6 0.000001103 -0.000000203 0.000000221 26 6 0.000001113 -0.000000266 0.000000185 27 6 0.000001629 -0.000000268 0.000000344 28 6 0.000002140 -0.000000259 0.000000554 29 6 0.000002125 -0.000000221 0.000000619 30 6 0.000001609 -0.000000170 0.000000449 31 6 0.000002686 -0.000000309 0.000000675 32 1 -0.000001663 -0.000000163 -0.000000744 33 1 -0.000001855 -0.000000392 -0.000001011 34 1 -0.000001492 0.000000744 0.000000096 35 1 -0.000000728 0.000001426 0.000000946 36 1 0.000000354 -0.000000130 0.000000019 37 1 -0.000000114 -0.000000195 -0.000000195 38 1 0.000000726 -0.000000303 0.000000006 39 1 0.000001640 -0.000000344 0.000000294 40 1 0.000002530 -0.000000183 0.000000763 41 1 0.000001603 -0.000000128 0.000000471 42 1 -0.000000225 -0.000000634 -0.000000624 43 1 -0.000000670 -0.000000789 -0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003102 RMS 0.000000888 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 0.000000009 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 78 DE= -2.05D-11 DEPred=-9.61D-12 R= 2.13D+00 Trust test= 2.13D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00101 0.00501 0.00593 0.00750 0.01137 Eigenvalues --- 0.01206 0.01286 0.01530 0.01627 0.01842 Eigenvalues --- 0.01863 0.01890 0.01930 0.02076 0.02119 Eigenvalues --- 0.02121 0.02152 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02237 0.02254 0.02261 0.02292 Eigenvalues --- 0.02319 0.02362 0.02459 0.02495 0.02523 Eigenvalues --- 0.02617 0.03464 0.03779 0.04737 0.05348 Eigenvalues --- 0.05574 0.06446 0.06892 0.07038 0.07587 Eigenvalues --- 0.07903 0.08207 0.09294 0.12264 0.12827 Eigenvalues --- 0.15462 0.15809 0.15915 0.15972 0.15999 Eigenvalues --- 0.16003 0.16005 0.16016 0.16138 0.16158 Eigenvalues --- 0.16311 0.17654 0.19747 0.21691 0.22060 Eigenvalues --- 0.22654 0.23003 0.23468 0.23625 0.23719 Eigenvalues --- 0.23967 0.24384 0.24780 0.24894 0.24982 Eigenvalues --- 0.25316 0.25515 0.25852 0.26159 0.26876 Eigenvalues --- 0.28224 0.29625 0.32845 0.33766 0.34852 Eigenvalues --- 0.34904 0.35424 0.35508 0.35804 0.35866 Eigenvalues --- 0.35878 0.35919 0.35955 0.36117 0.36241 Eigenvalues --- 0.36348 0.36461 0.36949 0.38518 0.40847 Eigenvalues --- 0.41144 0.41477 0.42204 0.42486 0.42982 Eigenvalues --- 0.43761 0.45120 0.45272 0.46231 0.46561 Eigenvalues --- 0.46764 0.47254 0.47384 0.48000 0.49915 Eigenvalues --- 0.50463 0.52231 0.52438 0.52741 0.53598 Eigenvalues --- 0.53802 0.54715 0.55659 0.56695 0.57044 Eigenvalues --- 0.60937 0.67213 1.28861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.32855950D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00626679D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 -0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 -0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 -0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 -0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 -0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 -0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 -0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 -0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 -0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13363 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 -0.00000 -0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 0.00000 0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02373 0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 0.00000 0.00000 0.00000 0.00000 -0.12026 D20 1.74902 0.00000 0.00000 0.00000 0.00000 1.74902 D21 -0.35856 0.00000 0.00000 0.00000 0.00000 -0.35856 D22 -2.45076 -0.00000 0.00000 0.00000 0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D27 -3.08262 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0.00000 0.00000 0.09162 D46 -3.03115 0.00000 0.00000 0.00000 0.00000 -3.03115 D47 -1.97014 0.00000 0.00000 0.00000 0.00000 -1.97014 D48 1.19028 0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21914 0.00000 0.00000 0.00000 0.00000 2.21914 D50 -0.90362 0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 -0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00153 0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07505 0.00000 0.00000 0.00002 0.00002 -3.07503 D80 0.06709 0.00000 0.00000 0.00002 0.00002 0.06711 D81 0.07813 0.00000 0.00000 0.00003 0.00003 0.07816 D82 -3.06291 0.00000 0.00000 0.00003 0.00003 -3.06289 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.413980D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233472 5.334818 7.763214 2 9 0 -0.209881 7.357464 1.458846 3 9 0 3.035396 10.100012 4.839443 4 8 0 2.786675 5.893093 5.091416 5 1 0 1.841215 5.708170 5.039599 6 7 0 4.846986 6.242487 1.499958 7 7 0 4.806164 8.242548 2.548196 8 7 0 4.711675 7.233157 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159767 9.190522 15.909507 11 6 0 4.889053 7.595864 1.403998 12 6 0 4.725128 6.052917 2.797279 13 6 0 4.466993 7.506987 4.832559 14 6 0 2.978496 7.285975 5.179772 15 6 0 2.077014 8.054427 4.163792 16 6 0 1.283489 7.344929 3.263291 17 6 0 0.549886 8.050024 2.326600 18 6 0 0.525049 9.443464 2.307308 19 6 0 1.348622 10.127439 3.174048 20 6 0 2.124194 9.440050 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252294 7.097362 7.625952 23 6 0 1.777279 5.495467 9.377437 24 6 0 1.657972 6.836584 9.749517 25 6 0 1.270648 7.320232 11.080424 26 6 0 1.068393 6.441365 12.147567 27 6 0 0.700309 6.918352 13.391493 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732251 9.179787 12.523069 30 6 0 1.099791 8.692672 11.283588 31 6 0 0.149370 8.788415 14.867563 32 1 0 4.989785 8.118156 0.467343 33 1 0 4.646970 5.111123 3.311736 34 1 0 1.269193 6.266405 3.229061 35 1 0 -0.182931 9.937137 1.649702 36 1 0 2.643805 8.886337 6.628801 37 1 0 1.608233 4.622607 9.985543 38 1 0 1.201753 5.377085 12.017793 39 1 0 0.545710 6.235933 14.214097 40 1 0 0.599889 10.240732 12.676268 41 1 0 1.258055 9.368506 10.456530 42 1 0 4.749551 8.536196 5.018571 43 1 0 5.061616 6.838368 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178491 5.414288 4.155181 4.674315 7 N 6.501543 5.208720 3.440292 4.008272 4.628292 8 N 5.331054 5.307459 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231712 10 N 9.325027 14.566545 11.557791 11.686986 11.588166 11 C 7.252866 5.104798 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776588 2.478974 17 C 6.305837 1.345320 4.085901 4.159301 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807577 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964467 23 C 1.685121 8.373764 6.586203 4.421195 4.343520 24 C 2.555758 8.514424 6.054426 4.884879 4.846671 25 C 3.984066 9.734892 7.056298 6.340606 6.278205 26 C 4.669519 10.803795 8.406157 7.283019 7.187353 27 C 6.044476 11.975364 9.418765 8.619476 8.515888 28 C 6.747293 12.183397 9.274124 9.108668 9.022127 29 C 6.300291 11.252800 8.073994 8.381675 8.323715 30 C 4.995342 10.001179 6.874166 7.001872 6.960198 31 C 8.169613 13.489640 10.517253 10.531444 10.437390 32 H 8.280940 5.347733 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137262 7.649908 5.191853 5.069032 38 H 4.378089 10.835404 8.786181 7.124109 7.015248 39 H 6.728628 12.826737 10.440966 9.400148 9.280532 40 H 7.132649 11.610320 8.207760 9.011880 8.966812 41 H 4.947326 9.335816 5.936809 6.572642 6.563633 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177075 2.852587 4.620137 12.010650 16 C 4.125923 3.704905 3.434648 5.553263 12.861415 17 C 4.734511 4.266389 4.385355 6.594225 13.649165 18 C 5.438493 4.452884 4.868293 6.833473 13.621776 19 C 5.489443 3.987369 4.445072 6.121519 12.858654 20 C 4.917707 3.302698 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378389 2.432346 5.372533 26 C 11.299951 10.457683 9.470559 3.707679 4.818551 27 C 12.611913 11.669989 10.732535 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127149 10.815419 10.104223 4.203852 3.501967 30 C 10.759381 9.499836 8.756147 2.822592 4.820111 31 C 14.395909 13.181446 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973786 4.108392 3.581974 5.760326 13.091451 35 H 6.242830 5.345091 5.871981 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686678 38 H 11.165191 10.529764 9.450548 4.062802 5.616180 39 H 13.422010 12.580589 11.592796 5.805941 3.478751 40 H 12.606891 11.147347 10.546487 4.840099 3.483368 41 H 10.142614 8.740630 8.105195 2.458458 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064484 3.705583 3.552965 2.559184 1.394264 17 C 4.459352 4.652163 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596282 23 C 8.813088 7.231808 5.651255 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461002 10.047412 8.136054 7.274066 8.207310 27 C 12.716314 11.365981 9.369619 8.529810 9.398747 28 C 12.955046 11.788191 9.628093 8.811059 9.549138 29 C 11.975873 10.968654 8.711515 7.909245 8.541213 30 C 10.638034 9.598375 7.372901 6.539488 7.214832 31 C 14.323210 13.195161 10.999329 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266345 3.489341 3.786314 2.786846 2.173320 35 H 5.591686 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656446 7.964419 6.560899 5.662737 6.774210 38 H 11.453025 9.893876 8.174708 7.318416 8.343834 39 H 13.594582 12.159143 10.247209 9.414886 10.327654 40 H 12.347320 11.495644 9.162512 8.401537 8.912018 41 H 9.913362 9.037580 6.737328 5.927987 6.480436 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406803 7.599115 8.193991 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817183 8.813712 9.057129 8.390308 7.384472 26 C 8.932696 9.965341 10.302355 9.705139 8.691421 27 C 10.153943 11.123631 11.369524 10.729154 9.772016 28 C 10.391220 11.259809 11.335119 10.601964 9.725826 29 C 9.455900 10.260487 10.221263 9.417120 8.582260 30 C 8.134821 8.996834 9.025941 8.239242 7.335580 31 C 11.748575 12.569064 12.582934 11.830870 11.007347 32 H 4.706573 4.813957 5.007572 4.962010 4.780690 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857247 4.845082 3.892705 2.680177 37 H 7.259833 8.457346 9.130676 8.761681 7.655359 38 H 8.973316 10.074162 10.549260 10.039883 8.983867 39 H 11.031516 12.025121 12.331274 11.733336 10.765470 40 H 9.872038 10.579099 10.399836 9.532346 8.788149 41 H 7.472496 8.266538 8.182465 7.322481 6.456847 42 H 4.063707 5.012011 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103747 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500890 1.397179 27 C 7.205671 5.973455 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153502 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753983 34 H 3.869496 4.581444 6.217316 6.556874 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894423 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192237 4.832313 2.704944 2.735571 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933628 6.173890 5.897972 4.612335 3.394989 41 H 4.460967 3.762816 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901558 7.094181 43 H 2.826470 3.561694 5.291477 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434491 13.670142 13.854999 12.829426 11.508834 33 H 9.625366 10.974685 11.514451 10.804059 9.431882 34 H 8.922482 10.199201 10.576860 9.754726 8.413731 35 H 11.135143 12.155774 12.068023 10.938064 9.798256 36 H 6.238317 7.306446 7.293368 6.203430 4.908006 37 H 2.876397 4.206575 5.251150 5.289071 4.302193 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292276 9.440319 9.551290 8.536416 7.252287 43 H 7.806073 9.058907 9.422072 8.615475 7.289893 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989877 3.570839 0.000000 35 H 13.271844 5.609248 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821172 37 H 6.581517 10.688774 7.349304 6.961830 10.046828 38 H 4.567918 12.460960 9.366732 8.833869 11.410904 39 H 2.664446 14.569345 11.702436 11.008877 13.118455 40 H 2.667201 13.146648 11.418678 10.270977 11.058488 41 H 4.585073 10.736528 8.980988 7.865079 8.942036 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432927 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590569 2.205561 0.000000 39 H 8.304419 4.648919 2.447809 0.000000 40 H 6.525629 6.310316 4.944784 4.290253 0.000000 41 H 4.099305 4.782052 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459076 10.369243 8.874991 43 H 3.380085 6.114650 7.755270 9.875810 9.147345 41 42 43 41 H 0.000000 42 H 6.515726 0.000000 43 H 6.776026 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051749390 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 = 2822.8699572660 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000022 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3043. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2344 1488. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3043. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2148 1814. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000499 -0.000000119 -0.000000281 2 9 -0.000001645 0.000001443 0.000000645 3 9 0.000000282 -0.000000016 0.000000087 4 8 -0.000001076 0.000000038 -0.000000389 5 1 -0.000001175 0.000000327 -0.000000130 6 7 -0.000001998 -0.000000236 -0.000000929 7 7 -0.000001025 -0.000000350 -0.000000668 8 7 -0.000001103 -0.000000409 -0.000000780 9 7 0.000000567 -0.000000140 0.000000097 10 7 0.000003103 -0.000000320 0.000000844 11 6 -0.000001573 -0.000000261 -0.000000767 12 6 -0.000001684 -0.000000365 -0.000000925 13 6 -0.000000615 -0.000000513 -0.000000676 14 6 -0.000000623 -0.000000052 -0.000000307 15 6 -0.000000628 0.000000311 0.000000074 16 6 -0.000001095 0.000000738 0.000000253 17 6 -0.000001134 0.000001157 0.000000533 18 6 -0.000000705 0.000001084 0.000000691 19 6 -0.000000270 0.000000756 0.000000481 20 6 -0.000000216 0.000000294 0.000000238 21 6 -0.000000039 -0.000000088 -0.000000089 22 6 0.000000030 -0.000000139 -0.000000087 23 6 0.000000001 -0.000000185 -0.000000144 24 6 0.000000584 -0.000000173 0.000000033 25 6 0.000001094 -0.000000215 0.000000220 26 6 0.000001111 -0.000000276 0.000000181 27 6 0.000001619 -0.000000320 0.000000324 28 6 0.000002132 -0.000000258 0.000000569 29 6 0.000002148 -0.000000194 0.000000595 30 6 0.000001622 -0.000000163 0.000000427 31 6 0.000002677 -0.000000280 0.000000745 32 1 -0.000001664 -0.000000163 -0.000000741 33 1 -0.000001850 -0.000000395 -0.000001015 34 1 -0.000001490 0.000000745 0.000000093 35 1 -0.000000699 0.000001414 0.000000968 36 1 0.000000347 -0.000000130 0.000000020 37 1 -0.000000111 -0.000000178 -0.000000206 38 1 0.000000711 -0.000000292 0.000000007 39 1 0.000001629 -0.000000347 0.000000299 40 1 0.000002536 -0.000000169 0.000000769 41 1 0.000001616 -0.000000128 0.000000478 42 1 -0.000000227 -0.000000638 -0.000000624 43 1 -0.000000664 -0.000000797 -0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000014 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 DE= 1.14D-11 DEPred=-1.41D-12 R=-8.04D+00 Trust test=-8.04D+00 RLast= 5.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00099 0.00505 0.00598 0.00746 0.01138 Eigenvalues --- 0.01209 0.01289 0.01528 0.01627 0.01842 Eigenvalues --- 0.01859 0.01886 0.01933 0.02075 0.02119 Eigenvalues --- 0.02120 0.02149 0.02183 0.02188 0.02223 Eigenvalues --- 0.02229 0.02237 0.02254 0.02260 0.02290 Eigenvalues --- 0.02318 0.02362 0.02459 0.02495 0.02523 Eigenvalues --- 0.02618 0.03465 0.03780 0.04723 0.05348 Eigenvalues --- 0.05575 0.06439 0.06892 0.07028 0.07588 Eigenvalues --- 0.07899 0.08202 0.09293 0.12259 0.12827 Eigenvalues --- 0.15462 0.15798 0.15914 0.15972 0.15999 Eigenvalues --- 0.16003 0.16005 0.16017 0.16139 0.16157 Eigenvalues --- 0.16310 0.17643 0.19755 0.21691 0.22060 Eigenvalues --- 0.22644 0.23003 0.23477 0.23619 0.23707 Eigenvalues --- 0.23967 0.24381 0.24774 0.24892 0.24984 Eigenvalues --- 0.25313 0.25510 0.25851 0.26164 0.26877 Eigenvalues --- 0.28226 0.29636 0.32839 0.33736 0.34846 Eigenvalues --- 0.34906 0.35425 0.35505 0.35804 0.35866 Eigenvalues --- 0.35878 0.35920 0.35955 0.36117 0.36242 Eigenvalues --- 0.36349 0.36459 0.36956 0.38491 0.40846 Eigenvalues --- 0.41163 0.41493 0.42201 0.42484 0.42982 Eigenvalues --- 0.43761 0.45128 0.45276 0.46231 0.46577 Eigenvalues --- 0.46765 0.47254 0.47382 0.47998 0.49923 Eigenvalues --- 0.50469 0.52241 0.52429 0.52742 0.53597 Eigenvalues --- 0.53808 0.54721 0.55669 0.56706 0.57041 Eigenvalues --- 0.60937 0.67182 1.28862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.53686189D-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= 9.89009719D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19255 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 -0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 -0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 -0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 0.00000 0.00000 -2.93628 D33 -2.99295 -0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 -0.00000 0.00000 0.00000 0.00000 -0.89022 D37 -2.98596 0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 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-0.00000 -0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10669 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07503 -0.00000 0.00000 -0.00004 -0.00004 -3.07507 D80 0.06711 -0.00000 0.00000 -0.00004 -0.00004 0.06707 D81 0.07816 -0.00000 0.00000 -0.00004 -0.00004 0.07811 D82 -3.06289 -0.00000 0.00000 -0.00004 -0.00004 -3.06293 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.882477D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233485 5.334818 7.763217 2 9 0 -0.209881 7.357443 1.458847 3 9 0 3.035380 10.100013 4.839441 4 8 0 2.786684 5.893094 5.091418 5 1 0 1.841225 5.708165 5.039603 6 7 0 4.846991 6.242496 1.499958 7 7 0 4.806158 8.242557 2.548194 8 7 0 4.711676 7.233167 3.441761 9 7 0 1.918374 7.707936 8.768187 10 7 0 -0.159769 9.190524 15.909505 11 6 0 4.889049 7.595873 1.403997 12 6 0 4.725135 6.052927 2.797279 13 6 0 4.466993 7.506997 4.832558 14 6 0 2.978497 7.285977 5.179772 15 6 0 2.077011 8.054423 4.163792 16 6 0 1.283489 7.344920 3.263292 17 6 0 0.549883 8.050009 2.326601 18 6 0 0.525037 9.443448 2.307307 19 6 0 1.348606 10.127430 3.174046 20 6 0 2.124182 9.440046 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252299 7.097362 7.625953 23 6 0 1.777290 5.495467 9.377439 24 6 0 1.657976 6.836584 9.749518 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068350 6.441361 12.147557 27 6 0 0.700265 6.918349 13.391482 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732295 9.179791 12.523079 30 6 0 1.099836 8.692675 11.283599 31 6 0 0.149369 8.788417 14.867562 32 1 0 4.989777 8.118165 0.467342 33 1 0 4.646984 5.111133 3.311737 34 1 0 1.269199 6.266395 3.229063 35 1 0 -0.182946 9.937117 1.649701 36 1 0 2.643799 8.886339 6.628800 37 1 0 1.608252 4.622605 9.985546 38 1 0 1.201673 5.377078 12.017774 39 1 0 0.545630 6.235927 14.214077 40 1 0 0.599968 10.240739 12.676287 41 1 0 1.258134 9.368512 10.456550 42 1 0 4.749546 8.536208 5.018569 43 1 0 5.061620 6.838381 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178489 5.414288 4.155181 4.674315 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331054 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191210 4.231711 10 N 9.325028 14.566545 11.557788 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085900 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645538 4.170585 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054425 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803777 8.406158 7.283019 7.187345 27 C 6.044477 11.975348 9.418766 8.619476 8.515881 28 C 6.747294 12.183397 9.274122 9.108668 9.022126 29 C 6.300292 11.252817 8.073989 8.381675 8.323721 30 C 4.995343 10.001197 6.874162 7.001872 6.960204 31 C 8.169614 13.489640 10.517250 10.531444 10.437390 32 H 8.280940 5.347730 5.182918 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348769 34 H 4.728239 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835371 8.786186 7.124110 7.015235 39 H 6.728629 12.826710 10.440968 9.400147 9.280522 40 H 7.132650 11.610349 8.207752 9.011880 8.966822 41 H 4.947326 9.335851 5.936801 6.572643 6.563646 42 H 4.910453 6.217477 2.327217 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033137 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256894 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125921 3.704904 3.434647 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594226 13.649164 18 C 5.438492 4.452883 4.868293 6.833473 13.621774 19 C 5.489442 3.987368 4.445072 6.121519 12.858651 20 C 4.917706 3.302698 3.456259 5.022379 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299957 10.457690 9.470568 3.707681 4.818551 27 C 12.611917 11.669995 10.732543 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127144 10.815410 10.104214 4.203850 3.501968 30 C 10.759376 9.499828 8.756139 2.822590 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973785 4.108391 3.581973 5.760327 13.091452 35 H 6.242829 5.345090 5.871980 7.749686 14.279355 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686682 38 H 11.165202 10.529778 9.450565 4.062804 5.616180 39 H 13.422018 12.580600 11.592809 5.805942 3.478751 40 H 12.606882 11.147333 10.546473 4.840096 3.483368 41 H 10.142604 8.740614 8.105178 2.458455 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651190 11.922920 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705582 3.552965 2.559184 1.394264 17 C 4.459350 4.652162 4.681713 3.823938 2.389019 18 C 4.824324 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981317 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461008 10.047420 8.136065 7.274068 8.207305 27 C 12.716318 11.365988 9.369628 8.529811 9.398742 28 C 12.955045 11.788191 9.628092 8.811058 9.549138 29 C 11.975867 10.968648 8.711505 7.909243 8.541217 30 C 10.638028 9.598369 7.372890 6.539486 7.214837 31 C 14.323208 13.195161 10.999328 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075989 2.843494 3.317130 3.999215 34 H 4.266343 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662629 37 H 9.656445 7.964418 6.560899 5.662737 6.774210 38 H 11.453037 9.893891 8.174729 7.318420 8.343825 39 H 13.594590 12.159154 10.247224 9.414888 10.327646 40 H 12.347310 11.495633 9.162495 8.401533 8.912026 41 H 9.913350 9.037568 6.737306 5.927984 6.480446 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475790 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516884 7.602629 7.966542 7.359498 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384471 26 C 8.932685 9.965327 10.302341 9.705129 8.691416 27 C 10.153933 11.123618 11.369511 10.729145 9.772011 28 C 10.391220 11.259809 11.335118 10.601962 9.725825 29 C 9.455910 10.260500 10.221276 9.417127 8.582262 30 C 8.134833 8.996848 9.025955 8.239251 7.335584 31 C 11.748574 12.569063 12.582932 11.830868 11.007345 32 H 4.706571 4.813954 5.007570 4.962008 4.780688 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973297 10.074136 10.549236 10.039868 8.983860 39 H 11.031501 12.025099 12.331253 11.733322 10.765463 40 H 9.872054 10.579121 10.399857 9.532360 8.788154 41 H 7.472518 8.266567 8.182494 7.322500 6.456855 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719848 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092270 4.153500 3.783455 2.471842 1.397876 31 C 8.775263 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944955 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753985 34 H 3.869497 4.581445 6.217316 6.556874 7.921771 35 H 5.999228 7.050548 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192242 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640086 3.394282 40 H 6.933624 6.173888 5.897974 4.612335 3.394990 41 H 4.460962 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434496 13.670146 13.854998 12.829420 11.508828 33 H 9.625374 10.974693 11.514453 10.804054 9.431876 34 H 8.922471 10.199191 10.576860 9.754736 8.413743 35 H 11.135126 12.155758 12.068022 10.938079 9.798273 36 H 6.238319 7.306448 7.293367 6.203425 4.908001 37 H 2.876397 4.206576 5.251153 5.289075 4.302197 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292289 9.440329 9.551289 8.536403 7.252273 43 H 7.806089 9.058921 9.422072 8.615462 7.289877 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961157 4.989875 3.570840 0.000000 35 H 13.271842 5.609245 7.027141 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506866 5.821173 37 H 6.581520 10.688773 7.349304 6.961829 10.046828 38 H 4.567918 12.460970 9.366748 8.833849 11.410875 39 H 2.664446 14.569351 11.702448 11.008861 13.118429 40 H 2.667201 13.146638 11.418669 10.270994 11.058515 41 H 4.585073 10.736517 8.980976 7.865101 8.942070 42 H 10.873265 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590575 2.205558 0.000000 39 H 8.304422 4.648919 2.447808 0.000000 40 H 6.525622 6.310321 4.944784 4.290253 0.000000 41 H 4.099296 4.782056 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459100 10.369261 8.874969 43 H 3.380085 6.114650 7.755301 9.875832 9.147321 41 42 43 41 H 0.000000 42 H 6.515698 0.000000 43 H 6.775996 1.779838 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): 0.3357450 0.0584791 0.0557241 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 2822.9052120985 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 = 2822.8699944243 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000037 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2465 2432. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2480 1690. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000533 -0.000000149 -0.000000326 2 9 -0.000001623 0.000001468 0.000000665 3 9 0.000000235 -0.000000035 0.000000049 4 8 -0.000001099 -0.000000012 -0.000000382 5 1 -0.000001145 0.000000339 -0.000000135 6 7 -0.000002016 -0.000000256 -0.000000914 7 7 -0.000001061 -0.000000351 -0.000000680 8 7 -0.000001104 -0.000000439 -0.000000745 9 7 0.000000565 -0.000000148 0.000000073 10 7 0.000003101 -0.000000310 0.000000867 11 6 -0.000001530 -0.000000238 -0.000000772 12 6 -0.000001686 -0.000000355 -0.000000951 13 6 -0.000000612 -0.000000518 -0.000000673 14 6 -0.000000550 -0.000000078 -0.000000240 15 6 -0.000000645 0.000000414 0.000000073 16 6 -0.000001154 0.000000726 0.000000201 17 6 -0.000001171 0.000001037 0.000000492 18 6 -0.000000685 0.000001133 0.000000696 19 6 -0.000000176 0.000000684 0.000000589 20 6 -0.000000207 0.000000401 0.000000207 21 6 -0.000000046 -0.000000121 -0.000000097 22 6 0.000000067 -0.000000077 -0.000000081 23 6 0.000000019 -0.000000152 -0.000000113 24 6 0.000000531 -0.000000183 0.000000040 25 6 0.000001109 -0.000000210 0.000000235 26 6 0.000001114 -0.000000264 0.000000172 27 6 0.000001640 -0.000000293 0.000000339 28 6 0.000002139 -0.000000259 0.000000548 29 6 0.000002124 -0.000000208 0.000000591 30 6 0.000001613 -0.000000171 0.000000450 31 6 0.000002679 -0.000000299 0.000000708 32 1 -0.000001664 -0.000000163 -0.000000740 33 1 -0.000001859 -0.000000391 -0.000001006 34 1 -0.000001489 0.000000748 0.000000099 35 1 -0.000000729 0.000001423 0.000000945 36 1 0.000000359 -0.000000127 0.000000016 37 1 -0.000000112 -0.000000191 -0.000000194 38 1 0.000000731 -0.000000301 0.000000005 39 1 0.000001638 -0.000000342 0.000000299 40 1 0.000002528 -0.000000181 0.000000767 41 1 0.000001599 -0.000000130 0.000000470 42 1 -0.000000221 -0.000000636 -0.000000623 43 1 -0.000000672 -0.000000784 -0.000000923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003101 RMS 0.000000888 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 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 80 DE= -4.09D-12 DEPred=-3.88D-12 R= 1.05D+00 Trust test= 1.05D+00 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00503 0.00595 0.00748 0.01137 Eigenvalues --- 0.01207 0.01286 0.01530 0.01627 0.01842 Eigenvalues --- 0.01864 0.01890 0.01929 0.02076 0.02119 Eigenvalues --- 0.02121 0.02152 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02237 0.02254 0.02260 0.02292 Eigenvalues --- 0.02320 0.02362 0.02459 0.02495 0.02523 Eigenvalues --- 0.02618 0.03466 0.03779 0.04741 0.05349 Eigenvalues --- 0.05575 0.06442 0.06896 0.07038 0.07584 Eigenvalues --- 0.07903 0.08205 0.09294 0.12263 0.12827 Eigenvalues --- 0.15465 0.15803 0.15914 0.15972 0.15999 Eigenvalues --- 0.16003 0.16005 0.16016 0.16139 0.16158 Eigenvalues --- 0.16310 0.17646 0.19753 0.21687 0.22060 Eigenvalues --- 0.22653 0.23003 0.23471 0.23621 0.23715 Eigenvalues --- 0.23967 0.24382 0.24782 0.24893 0.24982 Eigenvalues --- 0.25313 0.25514 0.25852 0.26161 0.26888 Eigenvalues --- 0.28238 0.29631 0.32840 0.33761 0.34852 Eigenvalues --- 0.34904 0.35424 0.35507 0.35804 0.35866 Eigenvalues --- 0.35878 0.35919 0.35955 0.36117 0.36243 Eigenvalues --- 0.36349 0.36461 0.36952 0.38500 0.40850 Eigenvalues --- 0.41160 0.41478 0.42202 0.42485 0.42982 Eigenvalues --- 0.43762 0.45127 0.45271 0.46232 0.46566 Eigenvalues --- 0.46767 0.47255 0.47384 0.48009 0.49928 Eigenvalues --- 0.50474 0.52233 0.52440 0.52742 0.53604 Eigenvalues --- 0.53811 0.54718 0.55661 0.56720 0.57042 Eigenvalues --- 0.60943 0.67203 1.28860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-3.73334625D-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= 9.99807831D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.09162 D46 -3.03115 0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97014 0.00000 0.00000 -0.00000 -0.00000 -1.97014 D48 1.19028 0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21914 0.00000 0.00000 -0.00000 -0.00000 2.21914 D50 -0.90362 0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D54 3.04243 0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 -0.00000 0.00000 -0.00000 -0.00000 0.04918 D56 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 -0.00000 -0.00000 -3.00152 D58 0.08644 -0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07507 0.00000 0.00000 0.00004 0.00004 -3.07503 D80 0.06707 0.00000 0.00000 0.00004 0.00004 0.06711 D81 0.07811 0.00000 0.00000 0.00004 0.00004 0.07816 D82 -3.06293 0.00000 0.00000 0.00004 0.00004 -3.06289 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.833504D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233472 5.334818 7.763214 2 9 0 -0.209881 7.357463 1.458846 3 9 0 3.035395 10.100012 4.839443 4 8 0 2.786675 5.893093 5.091416 5 1 0 1.841215 5.708170 5.039599 6 7 0 4.846987 6.242487 1.499958 7 7 0 4.806165 8.242548 2.548196 8 7 0 4.711675 7.233158 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159766 9.190522 15.909507 11 6 0 4.889053 7.595864 1.403998 12 6 0 4.725128 6.052917 2.797279 13 6 0 4.466993 7.506987 4.832559 14 6 0 2.978496 7.285975 5.179772 15 6 0 2.077014 8.054427 4.163792 16 6 0 1.283489 7.344929 3.263291 17 6 0 0.549886 8.050024 2.326600 18 6 0 0.525048 9.443463 2.307308 19 6 0 1.348621 10.127439 3.174048 20 6 0 2.124194 9.440050 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252294 7.097362 7.625952 23 6 0 1.777279 5.495467 9.377437 24 6 0 1.657972 6.836584 9.749516 25 6 0 1.270648 7.320232 11.080424 26 6 0 1.068393 6.441365 12.147567 27 6 0 0.700308 6.918352 13.391493 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732252 9.179787 12.523069 30 6 0 1.099792 8.692672 11.283588 31 6 0 0.149370 8.788415 14.867563 32 1 0 4.989786 8.118156 0.467343 33 1 0 4.646971 5.111123 3.311736 34 1 0 1.269193 6.266405 3.229061 35 1 0 -0.182932 9.937136 1.649702 36 1 0 2.643805 8.886337 6.628801 37 1 0 1.608233 4.622607 9.985543 38 1 0 1.201752 5.377085 12.017792 39 1 0 0.545709 6.235932 14.214097 40 1 0 0.599891 10.240732 12.676269 41 1 0 1.258056 9.368506 10.456530 42 1 0 4.749551 8.536197 5.018571 43 1 0 5.061616 6.838368 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178491 5.414289 4.155181 4.674315 7 N 6.501543 5.208720 3.440292 4.008272 4.628292 8 N 5.331054 5.307459 3.603093 2.867535 3.621907 9 N 2.596334 7.620942 4.733369 4.191211 4.231712 10 N 9.325027 14.566545 11.557792 11.686986 11.588166 11 C 7.252866 5.104798 4.637789 4.573453 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776588 2.478974 17 C 6.305837 1.345320 4.085901 4.159301 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807577 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964467 23 C 1.685121 8.373764 6.586203 4.421195 4.343520 24 C 2.555758 8.514424 6.054426 4.884879 4.846671 25 C 3.984066 9.734892 7.056298 6.340606 6.278205 26 C 4.669519 10.803795 8.406157 7.283019 7.187352 27 C 6.044476 11.975364 9.418766 8.619476 8.515888 28 C 6.747293 12.183397 9.274125 9.108668 9.022127 29 C 6.300291 11.252800 8.073994 8.381675 8.323716 30 C 4.995342 10.001179 6.874166 7.001872 6.960198 31 C 8.169613 13.489640 10.517253 10.531444 10.437391 32 H 8.280940 5.347734 5.182919 5.584500 6.052029 33 H 5.068597 5.662884 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069032 38 H 4.378089 10.835403 8.786181 7.124109 7.015248 39 H 6.728628 12.826737 10.440966 9.400148 9.280532 40 H 7.132649 11.610321 8.207760 9.011880 8.966813 41 H 4.947326 9.335816 5.936809 6.572642 6.563633 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584632 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177075 2.852587 4.620137 12.010650 16 C 4.125923 3.704905 3.434648 5.553263 12.861415 17 C 4.734512 4.266389 4.385356 6.594225 13.649165 18 C 5.438494 4.452885 4.868294 6.833473 13.621776 19 C 5.489444 3.987369 4.445072 6.121519 12.858654 20 C 4.917707 3.302699 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299951 10.457683 9.470559 3.707679 4.818551 27 C 12.611913 11.669989 10.732535 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127149 10.815419 10.104222 4.203852 3.501967 30 C 10.759381 9.499836 8.756147 2.822592 4.820111 31 C 14.395909 13.181446 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973787 4.108392 3.581974 5.760326 13.091451 35 H 6.242831 5.345092 5.871981 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686678 38 H 11.165191 10.529764 9.450548 4.062802 5.616180 39 H 13.422010 12.580590 11.592797 5.805941 3.478751 40 H 12.606891 11.147347 10.546487 4.840099 3.483368 41 H 10.142613 8.740630 8.105194 2.458458 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064484 3.705583 3.552965 2.559184 1.394264 17 C 4.459352 4.652163 4.681713 3.823938 2.389019 18 C 4.824327 5.420014 5.066138 4.350311 2.790081 19 C 4.698575 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417961 22 C 6.775965 5.524659 3.588276 2.558660 3.596282 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461003 10.047412 8.136054 7.274066 8.207310 27 C 12.716314 11.365981 9.369619 8.529810 9.398747 28 C 12.955046 11.788191 9.628093 8.811059 9.549139 29 C 11.975873 10.968654 8.711515 7.909245 8.541213 30 C 10.638034 9.598375 7.372901 6.539488 7.214832 31 C 14.323210 13.195161 10.999329 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266345 3.489342 3.786314 2.786846 2.173320 35 H 5.591686 6.363422 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656446 7.964419 6.560899 5.662737 6.774210 38 H 11.453025 9.893877 8.174708 7.318416 8.343833 39 H 13.594582 12.159144 10.247209 9.414886 10.327654 40 H 12.347320 11.495643 9.162512 8.401537 8.912019 41 H 9.913361 9.037580 6.737328 5.927987 6.480436 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406803 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817183 8.813712 9.057129 8.390308 7.384472 26 C 8.932696 9.965341 10.302355 9.705139 8.691421 27 C 10.153943 11.123631 11.369523 10.729154 9.772016 28 C 10.391220 11.259809 11.335119 10.601963 9.725826 29 C 9.455901 10.260487 10.221264 9.417120 8.582260 30 C 8.134821 8.996834 9.025942 8.239242 7.335580 31 C 11.748575 12.569064 12.582934 11.830870 11.007347 32 H 4.706574 4.813957 5.007573 4.962010 4.780690 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857247 4.845082 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761681 7.655359 38 H 8.973315 10.074162 10.549259 10.039883 8.983867 39 H 11.031516 12.025120 12.331273 11.733336 10.765470 40 H 9.872038 10.579099 10.399836 9.532347 8.788149 41 H 7.472497 8.266539 8.182466 7.322481 6.456847 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395573 5.620641 6.103747 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500890 1.397179 27 C 7.205671 5.973455 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153502 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753983 34 H 3.869496 4.581444 6.217316 6.556874 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192237 4.832313 2.704944 2.735571 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933628 6.173890 5.897972 4.612335 3.394989 41 H 4.460967 3.762816 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901558 7.094181 43 H 2.826470 3.561694 5.291477 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709090 32 H 12.434491 13.670142 13.854999 12.829426 11.508834 33 H 9.625366 10.974685 11.514451 10.804059 9.431881 34 H 8.922482 10.199200 10.576860 9.754726 8.413731 35 H 11.135142 12.155773 12.068023 10.938064 9.798256 36 H 6.238317 7.306446 7.293368 6.203430 4.908006 37 H 2.876397 4.206575 5.251150 5.289071 4.302193 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292276 9.440319 9.551290 8.536416 7.252287 43 H 7.806073 9.058907 9.422072 8.615475 7.289892 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989877 3.570840 0.000000 35 H 13.271843 5.609248 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821172 37 H 6.581517 10.688774 7.349304 6.961830 10.046827 38 H 4.567918 12.460960 9.366732 8.833869 11.410903 39 H 2.664446 14.569345 11.702436 11.008877 13.118454 40 H 2.667201 13.146648 11.418678 10.270977 11.058488 41 H 4.585073 10.736528 8.980988 7.865079 8.942036 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432927 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590569 2.205561 0.000000 39 H 8.304419 4.648919 2.447809 0.000000 40 H 6.525629 6.310316 4.944784 4.290253 0.000000 41 H 4.099305 4.782052 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459076 10.369243 8.874991 43 H 3.380085 6.114650 7.755271 9.875810 9.147344 41 42 43 41 H 0.000000 42 H 6.515726 0.000000 43 H 6.776026 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051608185 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 = 2822.8699431461 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000037 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1499. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2814 2567. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2480 1690. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000490 -0.000000121 -0.000000287 2 9 -0.000001645 0.000001444 0.000000648 3 9 0.000000283 -0.000000019 0.000000086 4 8 -0.000001075 0.000000051 -0.000000390 5 1 -0.000001180 0.000000325 -0.000000130 6 7 -0.000002001 -0.000000237 -0.000000922 7 7 -0.000001019 -0.000000344 -0.000000666 8 7 -0.000001103 -0.000000403 -0.000000779 9 7 0.000000566 -0.000000144 0.000000106 10 7 0.000003101 -0.000000320 0.000000845 11 6 -0.000001577 -0.000000268 -0.000000763 12 6 -0.000001678 -0.000000371 -0.000000936 13 6 -0.000000616 -0.000000506 -0.000000687 14 6 -0.000000623 -0.000000070 -0.000000303 15 6 -0.000000633 0.000000329 0.000000067 16 6 -0.000001092 0.000000733 0.000000256 17 6 -0.000001133 0.000001152 0.000000533 18 6 -0.000000708 0.000001083 0.000000689 19 6 -0.000000264 0.000000756 0.000000485 20 6 -0.000000218 0.000000287 0.000000243 21 6 -0.000000042 -0.000000083 -0.000000080 22 6 0.000000021 -0.000000138 -0.000000095 23 6 -0.000000002 -0.000000186 -0.000000139 24 6 0.000000598 -0.000000167 0.000000027 25 6 0.000001087 -0.000000216 0.000000218 26 6 0.000001108 -0.000000272 0.000000188 27 6 0.000001614 -0.000000317 0.000000321 28 6 0.000002131 -0.000000256 0.000000569 29 6 0.000002151 -0.000000200 0.000000599 30 6 0.000001619 -0.000000161 0.000000433 31 6 0.000002684 -0.000000282 0.000000734 32 1 -0.000001665 -0.000000162 -0.000000739 33 1 -0.000001848 -0.000000395 -0.000001017 34 1 -0.000001488 0.000000744 0.000000091 35 1 -0.000000698 0.000001416 0.000000966 36 1 0.000000348 -0.000000132 0.000000018 37 1 -0.000000113 -0.000000177 -0.000000208 38 1 0.000000709 -0.000000292 0.000000009 39 1 0.000001628 -0.000000345 0.000000298 40 1 0.000002538 -0.000000170 0.000000770 41 1 0.000001618 -0.000000128 0.000000478 42 1 -0.000000229 -0.000000638 -0.000000624 43 1 -0.000000665 -0.000000798 -0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003101 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000015 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 81 DE= -3.64D-12 DEPred=-3.83D-12 R= 9.49D-01 Trust test= 9.49D-01 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00100 0.00505 0.00597 0.00743 0.01139 Eigenvalues --- 0.01209 0.01290 0.01528 0.01627 0.01842 Eigenvalues --- 0.01858 0.01885 0.01934 0.02075 0.02119 Eigenvalues --- 0.02120 0.02148 0.02183 0.02188 0.02223 Eigenvalues --- 0.02229 0.02237 0.02254 0.02260 0.02289 Eigenvalues --- 0.02319 0.02362 0.02459 0.02495 0.02523 Eigenvalues --- 0.02618 0.03467 0.03780 0.04724 0.05349 Eigenvalues --- 0.05575 0.06440 0.06893 0.07031 0.07585 Eigenvalues --- 0.07898 0.08202 0.09294 0.12260 0.12827 Eigenvalues --- 0.15463 0.15794 0.15914 0.15972 0.15999 Eigenvalues --- 0.16003 0.16005 0.16016 0.16139 0.16158 Eigenvalues --- 0.16310 0.17633 0.19758 0.21689 0.22060 Eigenvalues --- 0.22640 0.23004 0.23476 0.23617 0.23704 Eigenvalues --- 0.23968 0.24381 0.24775 0.24891 0.24983 Eigenvalues --- 0.25312 0.25511 0.25851 0.26164 0.26887 Eigenvalues --- 0.28240 0.29643 0.32830 0.33751 0.34848 Eigenvalues --- 0.34906 0.35426 0.35504 0.35804 0.35867 Eigenvalues --- 0.35878 0.35920 0.35955 0.36116 0.36243 Eigenvalues --- 0.36351 0.36460 0.36961 0.38478 0.40845 Eigenvalues --- 0.41169 0.41493 0.42202 0.42484 0.42982 Eigenvalues --- 0.43762 0.45130 0.45278 0.46232 0.46576 Eigenvalues --- 0.46769 0.47255 0.47383 0.48007 0.49935 Eigenvalues --- 0.50480 0.52241 0.52429 0.52744 0.53595 Eigenvalues --- 0.53815 0.54722 0.55671 0.56730 0.57041 Eigenvalues --- 0.60947 0.67201 1.28860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-5.13125309D-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= 9.96171504D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 -0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35855 -0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 -0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 0.00000 0.00000 -2.93627 D33 -2.99295 -0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 -0.00000 0.00000 0.00000 0.00000 -0.89022 D37 -2.98596 0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 -0.00000 0.00000 -0.00000 -0.00000 1.03035 D45 0.09162 -0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 0.00000 0.00000 -3.03115 D47 -1.97014 -0.00000 0.00000 -0.00000 -0.00000 -1.97014 D48 1.19028 -0.00000 0.00000 0.00000 0.00000 1.19028 D49 2.21914 -0.00000 0.00000 -0.00000 -0.00000 2.21914 D50 -0.90362 -0.00000 0.00000 0.00000 0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 0.00000 0.00000 3.04243 D55 0.04918 0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 -0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 0.00000 0.00000 0.00000 0.00000 -0.06331 D61 0.06371 0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 -0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00001 -0.00001 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07503 -0.00000 0.00000 -0.00005 -0.00005 -3.07508 D80 0.06711 -0.00000 0.00000 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-0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-5.728204D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233488 5.334818 7.763218 2 9 0 -0.209881 7.357439 1.458848 3 9 0 3.035377 10.100014 4.839440 4 8 0 2.786686 5.893094 5.091418 5 1 0 1.841227 5.708164 5.039603 6 7 0 4.846993 6.242499 1.499958 7 7 0 4.806157 8.242560 2.548193 8 7 0 4.711676 7.233170 3.441761 9 7 0 1.918375 7.707936 8.768187 10 7 0 -0.159770 9.190525 15.909505 11 6 0 4.889048 7.595875 1.403997 12 6 0 4.725137 6.052929 2.797279 13 6 0 4.466993 7.506999 4.832558 14 6 0 2.978498 7.285977 5.179772 15 6 0 2.077010 8.054422 4.163792 16 6 0 1.283489 7.344917 3.263292 17 6 0 0.549881 8.050006 2.326601 18 6 0 0.525033 9.443445 2.307307 19 6 0 1.348602 10.127428 3.174046 20 6 0 2.124180 9.440045 4.058438 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252300 7.097362 7.625953 23 6 0 1.777293 5.495467 9.377440 24 6 0 1.657977 6.836583 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068340 6.441361 12.147554 27 6 0 0.700255 6.918349 13.391479 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732306 9.179792 12.523082 30 6 0 1.099847 8.692676 11.283601 31 6 0 0.149368 8.788418 14.867561 32 1 0 4.989775 8.118167 0.467341 33 1 0 4.646987 5.111135 3.311737 34 1 0 1.269201 6.266393 3.229063 35 1 0 -0.182951 9.937112 1.649701 36 1 0 2.643797 8.886339 6.628800 37 1 0 1.608256 4.622605 9.985547 38 1 0 1.201654 5.377076 12.017769 39 1 0 0.545612 6.235926 14.214072 40 1 0 0.599986 10.240741 12.676291 41 1 0 1.258152 9.368513 10.456554 42 1 0 4.749545 8.536210 5.018568 43 1 0 5.061621 6.838384 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414288 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008272 4.628292 8 N 5.331055 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325028 14.566544 11.557788 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669308 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085900 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170585 2.856519 2.964466 23 C 1.685121 8.373762 6.586203 4.421195 4.343518 24 C 2.555758 8.514423 6.054425 4.884880 4.846670 25 C 3.984066 9.734890 7.056297 6.340606 6.278204 26 C 4.669519 10.803772 8.406159 7.283019 7.187343 27 C 6.044477 11.975343 9.418766 8.619476 8.515879 28 C 6.747294 12.183396 9.274122 9.108669 9.022126 29 C 6.300292 11.252820 8.073988 8.381676 8.323723 30 C 4.995343 10.001201 6.874161 7.001873 6.960206 31 C 8.169615 13.489639 10.517250 10.531445 10.437390 32 H 8.280940 5.347731 5.182918 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348769 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368008 3.642864 37 H 2.415969 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835363 8.786187 7.124110 7.015232 39 H 6.728629 12.826703 10.440969 9.400147 9.280519 40 H 7.132650 11.610355 8.207750 9.011881 8.966824 41 H 4.947326 9.335859 5.936799 6.572643 6.563649 42 H 4.910453 6.217477 2.327217 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033137 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441607 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852586 4.620137 12.010648 16 C 4.125922 3.704904 3.434648 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594225 13.649163 18 C 5.438493 4.452883 4.868293 6.833473 13.621773 19 C 5.489443 3.987368 4.445072 6.121518 12.858650 20 C 4.917706 3.302698 3.456259 5.022378 12.071721 21 C 5.696988 4.538539 3.751297 2.372850 9.903988 22 C 6.707536 5.798043 4.855352 1.337537 8.877874 23 C 8.487393 7.959845 6.845619 2.299155 7.750713 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299959 10.457692 9.470570 3.707681 4.818551 27 C 12.611919 11.669996 10.732545 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127143 10.815408 10.104213 4.203850 3.501968 30 C 10.759375 9.499826 8.756137 2.822589 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242830 5.345090 5.871980 7.749686 14.279353 36 H 6.176486 4.662788 4.143224 2.547910 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686683 38 H 11.165205 10.529782 9.450569 4.062805 5.616180 39 H 13.422020 12.580602 11.592812 5.805942 3.478751 40 H 12.606880 11.147330 10.546470 4.840096 3.483368 41 H 10.142601 8.740611 8.105174 2.458454 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964196 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231809 5.651257 4.719029 5.815514 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002074 26 C 11.461010 10.047422 8.136068 7.274068 8.207304 27 C 12.716319 11.365989 9.369630 8.529812 9.398741 28 C 12.955045 11.788191 9.628092 8.811058 9.549137 29 C 11.975865 10.968647 8.711503 7.909242 8.541218 30 C 10.638026 9.598368 7.372887 6.539485 7.214838 31 C 14.323208 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075989 2.843494 3.317130 3.999215 34 H 4.266343 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662629 37 H 9.656445 7.964419 6.560899 5.662737 6.774210 38 H 11.453039 9.893895 8.174734 7.318421 8.343823 39 H 13.594592 12.159157 10.247228 9.414889 10.327644 40 H 12.347307 11.495631 9.162491 8.401533 8.912027 41 H 9.913347 9.037565 6.737301 5.927983 6.480449 42 H 3.737488 3.331877 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599114 8.193989 7.753769 6.631124 24 C 6.516883 7.602628 7.966542 7.359497 6.275647 25 C 7.817182 8.813711 9.057128 8.390306 7.384470 26 C 8.932683 9.965323 10.302337 9.705127 8.691415 27 C 10.153930 11.123614 11.369507 10.729142 9.772009 28 C 10.391219 11.259808 11.335117 10.601961 9.725824 29 C 9.455912 10.260502 10.221278 9.417128 8.582262 30 C 8.134835 8.996851 9.025958 8.239252 7.335584 31 C 11.748574 12.569063 12.582931 11.830867 11.007344 32 H 4.706571 4.813954 5.007570 4.962008 4.780688 33 H 4.037976 5.137483 6.063687 6.005123 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259832 8.457345 9.130675 8.761680 7.655359 38 H 8.973292 10.074130 10.549229 10.039864 8.983858 39 H 11.031497 12.025093 12.331247 11.733318 10.765461 40 H 9.872058 10.579126 10.399862 9.532362 8.788155 41 H 7.472523 8.266574 8.182500 7.322503 6.456857 42 H 4.063707 5.012011 5.101030 4.183377 2.937909 43 H 4.395573 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719849 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202868 4.253500 2.785637 29 C 6.454685 5.534326 4.955937 3.747019 2.414340 30 C 5.092270 4.153500 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319031 6.721280 7.304545 8.753985 34 H 3.869497 4.581445 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126265 8.866190 9.894420 36 H 1.080597 2.085192 4.450154 3.861634 4.914792 37 H 4.829346 3.479496 1.077151 2.227080 2.930858 38 H 6.192243 4.832317 2.704943 2.735573 2.158525 39 H 8.138345 6.859896 5.045625 4.640086 3.394282 40 H 6.933623 6.173887 5.897974 4.612335 3.394990 41 H 4.460960 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482146 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434497 13.670147 13.854998 12.829418 11.508827 33 H 9.625377 10.974695 11.514453 10.804053 9.431875 34 H 8.922468 10.199188 10.576860 9.754738 8.413745 35 H 11.135121 12.155753 12.068020 10.938081 9.798276 36 H 6.238320 7.306448 7.293367 6.203424 4.908000 37 H 2.876397 4.206577 5.251154 5.289076 4.302198 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292292 9.440332 9.551288 8.536400 7.252269 43 H 7.806093 9.058924 9.422073 8.615459 7.289874 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961157 4.989875 3.570840 0.000000 35 H 13.271841 5.609245 7.027142 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506866 5.821173 37 H 6.581521 10.688773 7.349305 6.961829 10.046827 38 H 4.567918 12.460972 9.366752 8.833844 11.410867 39 H 2.664446 14.569353 11.702450 11.008857 13.118422 40 H 2.667201 13.146636 11.418667 10.270998 11.058520 41 H 4.585073 10.736515 8.980973 7.865106 8.942077 42 H 10.873265 4.576695 3.828176 4.524068 6.135251 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590576 2.205557 0.000000 39 H 8.304423 4.648919 2.447808 0.000000 40 H 6.525621 6.310322 4.944784 4.290253 0.000000 41 H 4.099294 4.782057 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459106 10.369265 8.874964 43 H 3.380085 6.114650 7.755308 9.875837 9.147316 41 42 43 41 H 0.000000 42 H 6.515692 0.000000 43 H 6.775990 1.779838 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): 0.3357449 0.0584791 0.0557241 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 2822.9052148235 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 = 2822.8699971496 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3189 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 598. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3432 1155. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000540 -0.000000161 -0.000000336 2 9 -0.000001620 0.000001475 0.000000671 3 9 0.000000230 -0.000000031 0.000000049 4 8 -0.000001105 -0.000000013 -0.000000380 5 1 -0.000001138 0.000000339 -0.000000136 6 7 -0.000002025 -0.000000264 -0.000000902 7 7 -0.000001075 -0.000000347 -0.000000681 8 7 -0.000001098 -0.000000438 -0.000000729 9 7 0.000000561 -0.000000155 0.000000077 10 7 0.000003098 -0.000000309 0.000000870 11 6 -0.000001515 -0.000000241 -0.000000767 12 6 -0.000001688 -0.000000355 -0.000000976 13 6 -0.000000607 -0.000000515 -0.000000683 14 6 -0.000000533 -0.000000096 -0.000000229 15 6 -0.000000654 0.000000446 0.000000065 16 6 -0.000001159 0.000000717 0.000000203 17 6 -0.000001180 0.000001016 0.000000476 18 6 -0.000000684 0.000001141 0.000000697 19 6 -0.000000158 0.000000682 0.000000606 20 6 -0.000000212 0.000000403 0.000000196 21 6 -0.000000049 -0.000000123 -0.000000084 22 6 0.000000075 -0.000000061 -0.000000086 23 6 0.000000021 -0.000000143 -0.000000100 24 6 0.000000524 -0.000000184 0.000000027 25 6 0.000001113 -0.000000217 0.000000240 26 6 0.000001116 -0.000000260 0.000000168 27 6 0.000001646 -0.000000301 0.000000338 28 6 0.000002136 -0.000000254 0.000000551 29 6 0.000002121 -0.000000207 0.000000581 30 6 0.000001611 -0.000000169 0.000000454 31 6 0.000002682 -0.000000300 0.000000707 32 1 -0.000001665 -0.000000163 -0.000000739 33 1 -0.000001860 -0.000000389 -0.000001005 34 1 -0.000001487 0.000000749 0.000000099 35 1 -0.000000731 0.000001424 0.000000941 36 1 0.000000362 -0.000000130 0.000000013 37 1 -0.000000110 -0.000000191 -0.000000193 38 1 0.000000734 -0.000000300 0.000000006 39 1 0.000001639 -0.000000341 0.000000299 40 1 0.000002526 -0.000000182 0.000000767 41 1 0.000001596 -0.000000131 0.000000470 42 1 -0.000000221 -0.000000638 -0.000000622 43 1 -0.000000674 -0.000000782 -0.000000924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003098 RMS 0.000000888 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 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 82 DE= 2.27D-11 DEPred=-5.73D-12 R=-3.97D+00 Trust test=-3.97D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00101 0.00502 0.00594 0.00747 0.01137 Eigenvalues --- 0.01206 0.01286 0.01530 0.01627 0.01842 Eigenvalues --- 0.01864 0.01890 0.01929 0.02076 0.02119 Eigenvalues --- 0.02121 0.02152 0.02183 0.02188 0.02223 Eigenvalues --- 0.02228 0.02237 0.02254 0.02260 0.02292 Eigenvalues --- 0.02320 0.02362 0.02459 0.02495 0.02523 Eigenvalues --- 0.02619 0.03468 0.03778 0.04744 0.05350 Eigenvalues --- 0.05575 0.06442 0.06897 0.07040 0.07583 Eigenvalues --- 0.07903 0.08206 0.09295 0.12265 0.12828 Eigenvalues --- 0.15466 0.15799 0.15915 0.15972 0.15999 Eigenvalues --- 0.16003 0.16004 0.16016 0.16139 0.16160 Eigenvalues --- 0.16311 0.17638 0.19748 0.21683 0.22060 Eigenvalues --- 0.22652 0.23004 0.23468 0.23619 0.23714 Eigenvalues --- 0.23968 0.24382 0.24786 0.24893 0.24982 Eigenvalues --- 0.25312 0.25517 0.25852 0.26163 0.26899 Eigenvalues --- 0.28252 0.29636 0.32835 0.33771 0.34854 Eigenvalues --- 0.34904 0.35423 0.35507 0.35804 0.35867 Eigenvalues --- 0.35878 0.35919 0.35955 0.36116 0.36244 Eigenvalues --- 0.36350 0.36462 0.36958 0.38491 0.40850 Eigenvalues --- 0.41161 0.41477 0.42203 0.42486 0.42982 Eigenvalues --- 0.43763 0.45126 0.45271 0.46233 0.46568 Eigenvalues --- 0.46770 0.47255 0.47386 0.48020 0.49938 Eigenvalues --- 0.50486 0.52231 0.52440 0.52744 0.53602 Eigenvalues --- 0.53817 0.54719 0.55659 0.56745 0.57043 Eigenvalues --- 0.60954 0.67227 1.28857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-7.00269449D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00656850D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00001 0.00001 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07508 0.00000 0.00000 0.00006 0.00006 -3.07503 D80 0.06706 0.00000 0.00000 0.00005 0.00005 0.06711 D81 0.07810 0.00000 0.00000 0.00006 0.00006 0.07816 D82 -3.06294 0.00000 0.00000 0.00006 0.00006 -3.06288 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00001 0.00001 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-6.992064D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233470 5.334818 7.763214 2 9 0 -0.209881 7.357465 1.458846 3 9 0 3.035397 10.100011 4.839443 4 8 0 2.786674 5.893093 5.091416 5 1 0 1.841214 5.708170 5.039599 6 7 0 4.846987 6.242486 1.499958 7 7 0 4.806165 8.242547 2.548196 8 7 0 4.711675 7.233156 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159766 9.190522 15.909507 11 6 0 4.889054 7.595863 1.403999 12 6 0 4.725128 6.052916 2.797279 13 6 0 4.466993 7.506986 4.832559 14 6 0 2.978496 7.285975 5.179771 15 6 0 2.077014 8.054427 4.163792 16 6 0 1.283489 7.344930 3.263291 17 6 0 0.549886 8.050026 2.326601 18 6 0 0.525049 9.443465 2.307308 19 6 0 1.348623 10.127440 3.174048 20 6 0 2.124195 9.440050 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252294 7.097362 7.625952 23 6 0 1.777277 5.495467 9.377436 24 6 0 1.657971 6.836585 9.749516 25 6 0 1.270648 7.320233 11.080424 26 6 0 1.068397 6.441365 12.147568 27 6 0 0.700313 6.918352 13.391494 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732247 9.179786 12.523068 30 6 0 1.099787 8.692672 11.283587 31 6 0 0.149371 8.788415 14.867563 32 1 0 4.989787 8.118155 0.467344 33 1 0 4.646969 5.111122 3.311736 34 1 0 1.269192 6.266406 3.229061 35 1 0 -0.182931 9.937138 1.649703 36 1 0 2.643806 8.886337 6.628801 37 1 0 1.608231 4.622607 9.985543 38 1 0 1.201761 5.377085 12.017794 39 1 0 0.545718 6.235933 14.214099 40 1 0 0.599882 10.240731 12.676267 41 1 0 1.258048 9.368506 10.456528 42 1 0 4.749552 8.536195 5.018571 43 1 0 5.061616 6.838367 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221791 0.000000 5 H 2.776930 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178492 5.414288 4.155181 4.674315 7 N 6.501543 5.208721 3.440292 4.008272 4.628292 8 N 5.331054 5.307459 3.603093 2.867535 3.621907 9 N 2.596334 7.620942 4.733369 4.191211 4.231712 10 N 9.325027 14.566545 11.557792 11.686986 11.588167 11 C 7.252866 5.104799 4.637789 4.573453 5.105908 12 C 5.602190 5.277079 4.837831 3.007692 3.669306 13 C 4.277345 5.768661 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515464 16 C 5.019196 2.342292 3.625453 2.776588 2.478974 17 C 6.305837 1.345320 4.085901 4.159301 3.809485 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807577 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964467 23 C 1.685121 8.373763 6.586203 4.421195 4.343520 24 C 2.555758 8.514423 6.054426 4.884879 4.846671 25 C 3.984066 9.734892 7.056298 6.340606 6.278205 26 C 4.669518 10.803797 8.406156 7.283019 7.187354 27 C 6.044476 11.975365 9.418766 8.619476 8.515888 28 C 6.747293 12.183397 9.274125 9.108668 9.022127 29 C 6.300291 11.252798 8.073995 8.381675 8.323715 30 C 4.995342 10.001177 6.874167 7.001872 6.960198 31 C 8.169613 13.489640 10.517253 10.531444 10.437391 32 H 8.280940 5.347735 5.182919 5.584501 6.052029 33 H 5.068597 5.662884 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642865 37 H 2.415970 9.137261 7.649909 5.191853 5.069032 38 H 4.378089 10.835406 8.786181 7.124109 7.015250 39 H 6.728628 12.826740 10.440966 9.400148 9.280533 40 H 7.132649 11.610317 8.207761 9.011880 8.966812 41 H 4.947326 9.335812 5.936810 6.572642 6.563632 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633476 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584632 2.423717 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248752 3.177075 2.852587 4.620137 12.010650 16 C 4.125924 3.704906 3.434648 5.553262 12.861415 17 C 4.734513 4.266389 4.385356 6.594225 13.649165 18 C 5.438495 4.452885 4.868294 6.833473 13.621775 19 C 5.489444 3.987369 4.445073 6.121518 12.858653 20 C 4.917707 3.302699 3.456259 5.022378 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299156 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299951 10.457682 9.470558 3.707679 4.818551 27 C 12.611912 11.669988 10.732535 4.845832 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127150 10.815419 10.104223 4.203852 3.501967 30 C 10.759382 9.499837 8.756148 2.822592 4.820111 31 C 14.395910 13.181446 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313439 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973787 4.108393 3.581974 5.760326 13.091451 35 H 6.242832 5.345092 5.871981 7.749685 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699694 37 H 9.225979 8.868195 7.698532 3.331277 7.686678 38 H 11.165190 10.529762 9.450546 4.062801 5.616180 39 H 13.422009 12.580588 11.592795 5.805941 3.478751 40 H 12.606892 11.147348 10.546489 4.840099 3.483368 41 H 10.142615 8.740632 8.105196 2.458458 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242962 3.201160 1.544353 0.000000 15 C 3.966650 3.589695 2.541444 1.560577 0.000000 16 C 4.064484 3.705583 3.552966 2.559184 1.394264 17 C 4.459353 4.652163 4.681714 3.823938 2.389019 18 C 4.824328 5.420014 5.066139 4.350311 2.790081 19 C 4.698575 5.305138 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417961 22 C 6.775966 5.524659 3.588276 2.558660 3.596282 23 C 8.813088 7.231808 5.651255 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461002 10.047412 8.136053 7.274066 8.207311 27 C 12.716313 11.365980 9.369618 8.529810 9.398747 28 C 12.955047 11.788191 9.628093 8.811059 9.549139 29 C 11.975874 10.968654 8.711516 7.909245 8.541213 30 C 10.638035 9.598376 7.372902 6.539488 7.214832 31 C 14.323210 13.195161 10.999329 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075989 2.843494 3.317129 3.999214 34 H 4.266346 3.489342 3.786314 2.786846 2.173320 35 H 5.591687 6.363423 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656446 7.964419 6.560900 5.662737 6.774210 38 H 11.453024 9.893875 8.174706 7.318415 8.343834 39 H 13.594582 12.159142 10.247208 9.414886 10.327655 40 H 12.347321 11.495644 9.162514 8.401537 8.912018 41 H 9.913363 9.037581 6.737330 5.927988 6.480435 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647024 6.064284 5.460535 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966542 7.359498 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384472 26 C 8.932697 9.965342 10.302356 9.705139 8.691422 27 C 10.153943 11.123632 11.369524 10.729154 9.772016 28 C 10.391220 11.259809 11.335118 10.601963 9.725826 29 C 9.455899 10.260485 10.221262 9.417119 8.582259 30 C 8.134820 8.996832 9.025940 8.239241 7.335580 31 C 11.748575 12.569064 12.582934 11.830870 11.007347 32 H 4.706574 4.813958 5.007574 4.962011 4.780690 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857246 4.845082 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973317 10.074164 10.549261 10.039884 8.983868 39 H 11.031518 12.025122 12.331275 11.733337 10.765471 40 H 9.872036 10.579096 10.399833 9.532345 8.788148 41 H 7.472494 8.266535 8.182462 7.322479 6.456846 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395574 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011411 4.719847 3.011787 2.500890 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397390 6.315799 5.202866 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153502 3.783453 2.471842 1.397876 31 C 8.775264 7.728058 6.605685 5.681542 4.213698 32 H 6.491697 7.731854 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753983 34 H 3.869496 4.581444 6.217316 6.556874 7.921771 35 H 5.999228 7.050546 9.126266 8.866190 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192237 4.832313 2.704944 2.735571 2.158525 39 H 8.138341 6.859894 5.045625 4.640085 3.394282 40 H 6.933629 6.173890 5.897971 4.612335 3.394989 41 H 4.460968 3.762816 4.053944 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901558 7.094181 43 H 2.826470 3.561694 5.291477 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434491 13.670142 13.855000 12.829427 11.508835 33 H 9.625365 10.974685 11.514451 10.804060 9.431882 34 H 8.922483 10.199201 10.576860 9.754725 8.413730 35 H 11.135144 12.155774 12.068022 10.938062 9.798254 36 H 6.238316 7.306446 7.293368 6.203431 4.908007 37 H 2.876397 4.206575 5.251149 5.289071 4.302193 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292274 9.440318 9.551290 8.536417 7.252289 43 H 7.806071 9.058906 9.422072 8.615476 7.289894 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989878 3.570840 0.000000 35 H 13.271843 5.609250 7.027142 4.251741 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821172 37 H 6.581516 10.688774 7.349304 6.961829 10.046827 38 H 4.567918 12.460959 9.366731 8.833871 11.410906 39 H 2.664446 14.569344 11.702435 11.008879 13.118456 40 H 2.667201 13.146649 11.418679 10.270975 11.058484 41 H 4.585073 10.736529 8.980989 7.865077 8.942032 42 H 10.873267 4.576695 3.828176 4.524068 6.135251 43 H 10.797531 5.146774 2.781332 4.432927 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590568 2.205562 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525630 6.310316 4.944784 4.290253 0.000000 41 H 4.099306 4.782051 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459073 10.369241 8.874993 43 H 3.380085 6.114650 7.755268 9.875808 9.147347 41 42 43 41 H 0.000000 42 H 6.515729 0.000000 43 H 6.776029 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051482228 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 = 2822.8699305511 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3333 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1928 1813. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000485 -0.000000123 -0.000000289 2 9 -0.000001648 0.000001444 0.000000650 3 9 0.000000289 -0.000000015 0.000000093 4 8 -0.000001073 0.000000067 -0.000000393 5 1 -0.000001185 0.000000322 -0.000000127 6 7 -0.000002009 -0.000000237 -0.000000917 7 7 -0.000001018 -0.000000338 -0.000000662 8 7 -0.000001101 -0.000000393 -0.000000779 9 7 0.000000563 -0.000000146 0.000000118 10 7 0.000003099 -0.000000322 0.000000842 11 6 -0.000001574 -0.000000278 -0.000000757 12 6 -0.000001672 -0.000000377 -0.000000947 13 6 -0.000000611 -0.000000502 -0.000000699 14 6 -0.000000629 -0.000000083 -0.000000313 15 6 -0.000000638 0.000000329 0.000000058 16 6 -0.000001083 0.000000729 0.000000267 17 6 -0.000001127 0.000001162 0.000000536 18 6 -0.000000712 0.000001077 0.000000687 19 6 -0.000000273 0.000000767 0.000000472 20 6 -0.000000223 0.000000267 0.000000248 21 6 -0.000000044 -0.000000071 -0.000000067 22 6 0.000000015 -0.000000144 -0.000000101 23 6 -0.000000005 -0.000000188 -0.000000132 24 6 0.000000612 -0.000000165 0.000000015 25 6 0.000001082 -0.000000221 0.000000217 26 6 0.000001107 -0.000000270 0.000000194 27 6 0.000001611 -0.000000325 0.000000315 28 6 0.000002126 -0.000000253 0.000000574 29 6 0.000002157 -0.000000202 0.000000595 30 6 0.000001618 -0.000000155 0.000000435 31 6 0.000002691 -0.000000280 0.000000737 32 1 -0.000001665 -0.000000162 -0.000000737 33 1 -0.000001845 -0.000000395 -0.000001020 34 1 -0.000001486 0.000000743 0.000000090 35 1 -0.000000693 0.000001416 0.000000968 36 1 0.000000347 -0.000000134 0.000000016 37 1 -0.000000114 -0.000000173 -0.000000211 38 1 0.000000706 -0.000000290 0.000000010 39 1 0.000001627 -0.000000345 0.000000298 40 1 0.000002539 -0.000000168 0.000000771 41 1 0.000001622 -0.000000129 0.000000480 42 1 -0.000000232 -0.000000640 -0.000000624 43 1 -0.000000665 -0.000000800 -0.000000913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003099 RMS 0.000000888 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 0.000000020 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 83 DE= -9.09D-13 DEPred=-6.99D-12 R= 1.30D-01 Trust test= 1.30D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00100 0.00505 0.00597 0.00741 0.01139 Eigenvalues --- 0.01209 0.01291 0.01527 0.01627 0.01842 Eigenvalues --- 0.01857 0.01884 0.01936 0.02075 0.02119 Eigenvalues --- 0.02120 0.02147 0.02183 0.02188 0.02223 Eigenvalues --- 0.02229 0.02237 0.02254 0.02260 0.02289 Eigenvalues --- 0.02319 0.02362 0.02459 0.02495 0.02523 Eigenvalues --- 0.02619 0.03469 0.03780 0.04721 0.05349 Eigenvalues --- 0.05575 0.06440 0.06893 0.07032 0.07583 Eigenvalues --- 0.07898 0.08202 0.09295 0.12260 0.12828 Eigenvalues --- 0.15464 0.15788 0.15914 0.15972 0.15999 Eigenvalues --- 0.16003 0.16004 0.16016 0.16139 0.16159 Eigenvalues --- 0.16310 0.17622 0.19755 0.21687 0.22060 Eigenvalues --- 0.22635 0.23004 0.23474 0.23615 0.23701 Eigenvalues --- 0.23968 0.24381 0.24776 0.24890 0.24984 Eigenvalues --- 0.25312 0.25512 0.25851 0.26167 0.26896 Eigenvalues --- 0.28252 0.29651 0.32823 0.33751 0.34847 Eigenvalues --- 0.34906 0.35426 0.35504 0.35804 0.35867 Eigenvalues --- 0.35878 0.35920 0.35955 0.36116 0.36245 Eigenvalues --- 0.36352 0.36461 0.36966 0.38467 0.40844 Eigenvalues --- 0.41169 0.41496 0.42202 0.42485 0.42982 Eigenvalues --- 0.43763 0.45128 0.45280 0.46233 0.46580 Eigenvalues --- 0.46771 0.47255 0.47384 0.48016 0.49942 Eigenvalues --- 0.50492 0.52238 0.52430 0.52745 0.53589 Eigenvalues --- 0.53822 0.54724 0.55671 0.56755 0.57041 Eigenvalues --- 0.60955 0.67204 1.28857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-8.20996253D-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= 9.99450955D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00001 0.00001 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 -0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 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0.06705 D81 0.07816 -0.00000 0.00000 -0.00007 -0.00007 0.07810 D82 -3.06288 -0.00000 0.00000 -0.00006 -0.00006 -3.06295 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00001 -0.00001 0.00894 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00001 -0.00001 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14052 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00001 0.00001 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-8.988802D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233491 5.334818 7.763218 2 9 0 -0.209882 7.357435 1.458849 3 9 0 3.035375 10.100014 4.839440 4 8 0 2.786688 5.893094 5.091418 5 1 0 1.841229 5.708163 5.039604 6 7 0 4.846994 6.242501 1.499958 7 7 0 4.806156 8.242562 2.548193 8 7 0 4.711676 7.233172 3.441761 9 7 0 1.918375 7.707936 8.768187 10 7 0 -0.159770 9.190526 15.909504 11 6 0 4.889047 7.595877 1.403996 12 6 0 4.725139 6.052931 2.797279 13 6 0 4.466993 7.507001 4.832557 14 6 0 2.978498 7.285977 5.179772 15 6 0 2.077009 8.054420 4.163792 16 6 0 1.283489 7.344915 3.263292 17 6 0 0.549880 8.050003 2.326602 18 6 0 0.525030 9.443442 2.307308 19 6 0 1.348599 10.127426 3.174046 20 6 0 2.124178 9.440044 4.058438 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252301 7.097362 7.625953 23 6 0 1.777295 5.495466 9.377440 24 6 0 1.657978 6.836583 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068332 6.441360 12.147552 27 6 0 0.700246 6.918348 13.391477 28 6 0 0.530012 8.292026 13.583790 29 6 0 0.732314 9.179793 12.523083 30 6 0 1.099856 8.692677 11.283603 31 6 0 0.149368 8.788419 14.867561 32 1 0 4.989774 8.118169 0.467341 33 1 0 4.646990 5.111137 3.311737 34 1 0 1.269202 6.266391 3.229064 35 1 0 -0.182955 9.937108 1.649702 36 1 0 2.643796 8.886339 6.628799 37 1 0 1.608260 4.622605 9.985547 38 1 0 1.201638 5.377075 12.017765 39 1 0 0.545596 6.235925 14.214068 40 1 0 0.600001 10.240742 12.676295 41 1 0 1.258168 9.368515 10.456558 42 1 0 4.749544 8.536212 5.018568 43 1 0 5.061622 6.838387 5.451945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847096 5.178490 5.414288 4.155181 4.674316 7 N 6.501543 5.208719 3.440291 4.008272 4.628292 8 N 5.331055 5.307459 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325029 14.566543 11.557787 11.686987 11.588166 11 C 7.252867 5.104796 4.637788 4.573452 5.105908 12 C 5.602192 5.277079 4.837830 3.007692 3.669308 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835112 1.408801 1.950006 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305836 1.345320 4.085900 4.159300 3.809485 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753241 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170585 2.856519 2.964466 23 C 1.685121 8.373762 6.586203 4.421195 4.343518 24 C 2.555758 8.514422 6.054425 4.884880 4.846670 25 C 3.984066 9.734890 7.056297 6.340606 6.278204 26 C 4.669520 10.803768 8.406159 7.283019 7.187342 27 C 6.044477 11.975339 9.418767 8.619476 8.515878 28 C 6.747294 12.183395 9.274122 9.108669 9.022126 29 C 6.300292 11.252822 8.073988 8.381676 8.323724 30 C 4.995343 10.001204 6.874160 7.001873 6.960208 31 C 8.169615 13.489638 10.517249 10.531445 10.437390 32 H 8.280940 5.347731 5.182918 5.584500 6.052029 33 H 5.068599 5.662885 5.460776 2.690622 3.348769 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024672 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368008 3.642864 37 H 2.415969 9.137260 7.649908 5.191853 5.069030 38 H 4.378090 10.835356 8.786188 7.124110 7.015229 39 H 6.728629 12.826697 10.440969 9.400147 9.280517 40 H 7.132650 11.610360 8.207749 9.011881 8.966826 41 H 4.947327 9.335865 5.936798 6.572644 6.563652 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949814 6.633475 3.888323 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033138 0.000000 10 N 15.536846 14.285786 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441607 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423717 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852586 4.620137 12.010648 16 C 4.125922 3.704904 3.434648 5.553263 12.861413 17 C 4.734511 4.266388 4.385355 6.594225 13.649162 18 C 5.438493 4.452884 4.868294 6.833472 13.621772 19 C 5.489443 3.987368 4.445072 6.121518 12.858649 20 C 4.917706 3.302697 3.456259 5.022378 12.071721 21 C 5.696988 4.538539 3.751297 2.372850 9.903988 22 C 6.707536 5.798043 4.855352 1.337537 8.877873 23 C 8.487393 7.959846 6.845619 2.299155 7.750713 24 C 8.864423 7.984164 7.019271 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299960 10.457693 9.470572 3.707681 4.818551 27 C 12.611920 11.669998 10.732546 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127142 10.815407 10.104211 4.203850 3.501968 30 C 10.759374 9.499824 8.756135 2.822589 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860351 16.313435 33 H 2.145351 3.227097 2.126999 6.630351 14.087232 34 H 3.973786 4.108391 3.581974 5.760326 13.091451 35 H 6.242830 5.345091 5.871981 7.749685 14.279352 36 H 6.176486 4.662788 4.143224 2.547910 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686684 38 H 11.165207 10.529784 9.450573 4.062805 5.616180 39 H 13.422022 12.580604 11.592814 5.805942 3.478751 40 H 12.606879 11.147327 10.546467 4.840095 3.483368 41 H 10.142599 8.740608 8.105171 2.458453 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964196 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681713 3.823938 2.389019 18 C 4.824325 5.420014 5.066139 4.350311 2.790081 19 C 4.698573 5.305138 4.397916 3.841007 2.409882 20 C 4.253412 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596282 23 C 8.813089 7.231810 5.651257 4.719029 5.815513 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063666 7.020493 6.142932 7.002074 26 C 11.461011 10.047424 8.136070 7.274069 8.207302 27 C 12.716320 11.365991 9.369632 8.529812 9.398739 28 C 12.955045 11.788192 9.628092 8.811058 9.549137 29 C 11.975864 10.968646 8.711501 7.909242 8.541219 30 C 10.638025 9.598366 7.372885 6.539485 7.214839 31 C 14.323208 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141975 1.075989 2.843494 3.317130 3.999215 34 H 4.266344 3.489342 3.786314 2.786846 2.173320 35 H 5.591685 6.363423 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184689 2.662629 37 H 9.656445 7.964419 6.560899 5.662736 6.774209 38 H 11.453042 9.893898 8.174738 7.318422 8.343821 39 H 13.594594 12.159159 10.247231 9.414889 10.327642 40 H 12.347305 11.495629 9.162488 8.401532 8.912028 41 H 9.913345 9.037563 6.737297 5.927982 6.480451 42 H 3.737488 3.331877 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406801 7.599113 8.193988 7.753768 6.631123 24 C 6.516883 7.602628 7.966541 7.359496 6.275646 25 C 7.817181 8.813710 9.057127 8.390306 7.384470 26 C 8.932680 9.965319 10.302334 9.705124 8.691414 27 C 10.153928 11.123611 11.369503 10.729139 9.772008 28 C 10.391219 11.259807 11.335115 10.601960 9.725823 29 C 9.455913 10.260504 10.221279 9.417129 8.582263 30 C 8.134837 8.996853 9.025960 8.239253 7.335585 31 C 11.748573 12.569062 12.582930 11.830866 11.007344 32 H 4.706572 4.813955 5.007571 4.962008 4.780688 33 H 4.037976 5.137484 6.063687 6.005123 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259832 8.457344 9.130674 8.761679 7.655358 38 H 8.973288 10.074124 10.549224 10.039861 8.983857 39 H 11.031493 12.025089 12.331242 11.733315 10.765459 40 H 9.872061 10.579130 10.399865 9.532364 8.788156 41 H 7.472527 8.266579 8.182504 7.322506 6.456859 42 H 4.063707 5.012011 5.101030 4.183377 2.937909 43 H 4.395573 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011415 4.719849 3.011788 2.500890 1.397179 27 C 7.205674 5.973457 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202869 4.253500 2.785637 29 C 6.454685 5.534326 4.955938 3.747019 2.414340 30 C 5.092269 4.153500 3.783456 2.471842 1.397876 31 C 8.775262 7.728058 6.605688 5.681543 4.213698 32 H 6.491695 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319031 6.721280 7.304545 8.753986 34 H 3.869497 4.581445 6.217315 6.556873 7.921770 35 H 5.999228 7.050547 9.126264 8.866189 9.894419 36 H 1.080597 2.085192 4.450154 3.861634 4.914792 37 H 4.829346 3.479496 1.077151 2.227080 2.930858 38 H 6.192244 4.832317 2.704943 2.735573 2.158525 39 H 8.138345 6.859896 5.045625 4.640086 3.394282 40 H 6.933622 6.173887 5.897975 4.612335 3.394990 41 H 4.460959 3.762812 4.053948 2.659028 2.141221 42 H 2.691026 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291479 5.482146 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434498 13.670147 13.854997 12.829417 11.508825 33 H 9.625379 10.974696 11.514453 10.804052 9.431874 34 H 8.922466 10.199186 10.576860 9.754740 8.413747 35 H 11.135117 12.155749 12.068019 10.938083 9.798278 36 H 6.238320 7.306448 7.293366 6.203424 4.907999 37 H 2.876397 4.206577 5.251155 5.289077 4.302199 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292294 9.440334 9.551288 8.536397 7.252267 43 H 7.806097 9.058927 9.422073 8.615456 7.289871 31 32 33 34 35 31 C 0.000000 32 H 15.206745 0.000000 33 H 12.933989 4.153353 0.000000 34 H 11.961156 4.989875 3.570841 0.000000 35 H 13.271839 5.609246 7.027142 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506866 5.821172 37 H 6.581522 10.688773 7.349305 6.961829 10.046826 38 H 4.567918 12.460974 9.366755 8.833839 11.410860 39 H 2.664446 14.569354 11.702453 11.008854 13.118416 40 H 2.667201 13.146634 11.418665 10.271001 11.058524 41 H 4.585073 10.736513 8.980971 7.865110 8.942082 42 H 10.873265 4.576695 3.828176 4.524068 6.135251 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590577 2.205556 0.000000 39 H 8.304423 4.648919 2.447808 0.000000 40 H 6.525619 6.310323 4.944784 4.290253 0.000000 41 H 4.099292 4.782058 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459110 10.369268 8.874959 43 H 3.380085 6.114650 7.755314 9.875842 9.147312 41 42 43 41 H 0.000000 42 H 6.515686 0.000000 43 H 6.775984 1.779838 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): 0.3357449 0.0584791 0.0557241 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 2822.9052177638 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 = 2822.8700000903 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2137 447. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2110 1790. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000549 -0.000000175 -0.000000352 2 9 -0.000001617 0.000001484 0.000000681 3 9 0.000000225 -0.000000025 0.000000050 4 8 -0.000001112 -0.000000016 -0.000000380 5 1 -0.000001132 0.000000340 -0.000000134 6 7 -0.000002039 -0.000000275 -0.000000888 7 7 -0.000001095 -0.000000340 -0.000000681 8 7 -0.000001089 -0.000000436 -0.000000711 9 7 0.000000555 -0.000000160 0.000000081 10 7 0.000003093 -0.000000308 0.000000875 11 6 -0.000001493 -0.000000246 -0.000000759 12 6 -0.000001690 -0.000000356 -0.000001006 13 6 -0.000000597 -0.000000512 -0.000000695 14 6 -0.000000514 -0.000000114 -0.000000220 15 6 -0.000000667 0.000000478 0.000000054 16 6 -0.000001168 0.000000708 0.000000203 17 6 -0.000001187 0.000000991 0.000000460 18 6 -0.000000684 0.000001150 0.000000697 19 6 -0.000000140 0.000000674 0.000000626 20 6 -0.000000217 0.000000408 0.000000184 21 6 -0.000000053 -0.000000122 -0.000000066 22 6 0.000000087 -0.000000042 -0.000000093 23 6 0.000000024 -0.000000133 -0.000000081 24 6 0.000000517 -0.000000187 0.000000010 25 6 0.000001115 -0.000000224 0.000000246 26 6 0.000001117 -0.000000257 0.000000170 27 6 0.000001651 -0.000000304 0.000000335 28 6 0.000002131 -0.000000247 0.000000558 29 6 0.000002118 -0.000000211 0.000000574 30 6 0.000001607 -0.000000162 0.000000462 31 6 0.000002692 -0.000000305 0.000000696 32 1 -0.000001666 -0.000000162 -0.000000736 33 1 -0.000001860 -0.000000387 -0.000001005 34 1 -0.000001484 0.000000751 0.000000100 35 1 -0.000000733 0.000001425 0.000000937 36 1 0.000000365 -0.000000134 0.000000009 37 1 -0.000000110 -0.000000190 -0.000000192 38 1 0.000000738 -0.000000300 0.000000006 39 1 0.000001641 -0.000000340 0.000000299 40 1 0.000002524 -0.000000185 0.000000767 41 1 0.000001593 -0.000000133 0.000000468 42 1 -0.000000222 -0.000000641 -0.000000621 43 1 -0.000000678 -0.000000779 -0.000000926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003093 RMS 0.000000888 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 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 84 DE= -1.27D-11 DEPred=-8.99D-12 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00101 0.00501 0.00593 0.00745 0.01136 Eigenvalues --- 0.01206 0.01286 0.01530 0.01626 0.01842 Eigenvalues --- 0.01865 0.01891 0.01928 0.02077 0.02119 Eigenvalues --- 0.02121 0.02152 0.02183 0.02188 0.02223 Eigenvalues --- 0.02229 0.02237 0.02254 0.02260 0.02294 Eigenvalues --- 0.02320 0.02362 0.02459 0.02494 0.02523 Eigenvalues --- 0.02619 0.03469 0.03778 0.04746 0.05350 Eigenvalues --- 0.05575 0.06442 0.06899 0.07041 0.07580 Eigenvalues --- 0.07904 0.08207 0.09296 0.12265 0.12828 Eigenvalues --- 0.15467 0.15796 0.15914 0.15972 0.15999 Eigenvalues --- 0.16003 0.16004 0.16016 0.16140 0.16160 Eigenvalues --- 0.16312 0.17629 0.19744 0.21680 0.22060 Eigenvalues --- 0.22652 0.23004 0.23466 0.23619 0.23713 Eigenvalues --- 0.23967 0.24382 0.24790 0.24892 0.24981 Eigenvalues --- 0.25311 0.25519 0.25852 0.26165 0.26910 Eigenvalues --- 0.28266 0.29641 0.32830 0.33775 0.34854 Eigenvalues --- 0.34904 0.35422 0.35508 0.35804 0.35867 Eigenvalues --- 0.35878 0.35918 0.35955 0.36115 0.36245 Eigenvalues --- 0.36352 0.36463 0.36961 0.38485 0.40851 Eigenvalues --- 0.41157 0.41475 0.42204 0.42487 0.42982 Eigenvalues --- 0.43764 0.45123 0.45270 0.46234 0.46570 Eigenvalues --- 0.46772 0.47255 0.47388 0.48031 0.49943 Eigenvalues --- 0.50497 0.52226 0.52444 0.52745 0.53596 Eigenvalues --- 0.53823 0.54719 0.55653 0.56770 0.57042 Eigenvalues --- 0.60962 0.67231 1.28853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.18875016D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01301439D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 -0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00001 -0.00001 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 0.00000 0.00000 -0.77749 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 -0.00000 0.00000 -0.00000 -0.00000 0.00376 D9 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 0.00000 0.00000 0.00000 0.00000 -0.01234 D11 3.13179 0.00000 0.00000 0.00000 0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 -0.00000 0.00000 -0.00000 -0.00000 -3.03366 D14 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02373 0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 0.00000 0.00000 0.00000 0.00000 -0.12026 D20 1.74902 0.00000 0.00000 0.00000 0.00000 1.74902 D21 -0.35856 0.00000 0.00000 0.00000 0.00000 -0.35855 D22 -2.45076 -0.00000 0.00000 0.00000 0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93627 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89022 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 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0.00000 0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00001 0.00001 -3.12824 D78 0.00234 0.00000 0.00000 0.00001 0.00001 0.00234 D79 -3.07509 0.00000 0.00000 0.00007 0.00007 -3.07502 D80 0.06705 0.00000 0.00000 0.00007 0.00007 0.06712 D81 0.07810 0.00000 0.00000 0.00007 0.00007 0.07817 D82 -3.06295 0.00000 0.00000 0.00007 0.00007 -3.06288 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00894 0.00000 0.00000 0.00001 0.00001 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00001 0.00001 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00001 -0.00001 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.147719D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233468 5.334817 7.763214 2 9 0 -0.209881 7.357469 1.458846 3 9 0 3.035400 10.100011 4.839444 4 8 0 2.786673 5.893093 5.091415 5 1 0 1.841213 5.708171 5.039598 6 7 0 4.846987 6.242485 1.499958 7 7 0 4.806167 8.242545 2.548196 8 7 0 4.711675 7.233155 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159765 9.190521 15.909508 11 6 0 4.889055 7.595862 1.403999 12 6 0 4.725127 6.052915 2.797279 13 6 0 4.466993 7.506984 4.832559 14 6 0 2.978496 7.285974 5.179771 15 6 0 2.077015 8.054428 4.163792 16 6 0 1.283488 7.344932 3.263291 17 6 0 0.549887 8.050028 2.326601 18 6 0 0.525051 9.443468 2.307309 19 6 0 1.348625 10.127442 3.174049 20 6 0 2.124197 9.440051 4.058441 21 6 0 2.626816 7.812875 6.505994 22 6 0 2.252293 7.097361 7.625952 23 6 0 1.777275 5.495467 9.377436 24 6 0 1.657971 6.836585 9.749516 25 6 0 1.270648 7.320233 11.080423 26 6 0 1.068404 6.441366 12.147570 27 6 0 0.700321 6.918353 13.391496 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732240 9.179786 12.523066 30 6 0 1.099780 8.692671 11.283585 31 6 0 0.149371 8.788415 14.867563 32 1 0 4.989789 8.118154 0.467344 33 1 0 4.646967 5.111121 3.311736 34 1 0 1.269191 6.266408 3.229061 35 1 0 -0.182929 9.937142 1.649704 36 1 0 2.643807 8.886337 6.628801 37 1 0 1.608228 4.622607 9.985542 38 1 0 1.201774 5.377087 12.017797 39 1 0 0.545731 6.235934 14.214102 40 1 0 0.599869 10.240730 12.676263 41 1 0 1.258035 9.368505 10.456525 42 1 0 4.749553 8.536193 5.018571 43 1 0 5.061615 6.838364 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221791 0.000000 5 H 2.776930 4.443979 4.555700 0.964768 0.000000 6 N 6.847095 5.178493 5.414288 4.155181 4.674315 7 N 6.501543 5.208722 3.440292 4.008272 4.628292 8 N 5.331054 5.307460 3.603093 2.867535 3.621907 9 N 2.596334 7.620941 4.733369 4.191211 4.231712 10 N 9.325027 14.566544 11.557793 11.686987 11.588167 11 C 7.252867 5.104800 4.637788 4.573453 5.105908 12 C 5.602190 5.277080 4.837830 3.007692 3.669306 13 C 4.277345 5.768661 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515464 16 C 5.019196 2.342292 3.625453 2.776588 2.478974 17 C 6.305836 1.345320 4.085901 4.159301 3.809484 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807577 2.859252 2.390011 2.682773 22 C 1.767981 6.645536 4.170586 2.856519 2.964467 23 C 1.685121 8.373763 6.586203 4.421195 4.343521 24 C 2.555758 8.514423 6.054426 4.884879 4.846672 25 C 3.984066 9.734891 7.056298 6.340606 6.278206 26 C 4.669518 10.803799 8.406156 7.283019 7.187355 27 C 6.044476 11.975368 9.418765 8.619476 8.515890 28 C 6.747292 12.183396 9.274125 9.108668 9.022128 29 C 6.300291 11.252795 8.073996 8.381675 8.323715 30 C 4.995342 10.001174 6.874168 7.001872 6.960197 31 C 8.169613 13.489639 10.517254 10.531444 10.437391 32 H 8.280941 5.347736 5.182919 5.584501 6.052029 33 H 5.068597 5.662884 5.460775 2.690620 3.348766 34 H 4.728238 2.551809 4.517670 2.431149 1.979112 35 H 8.024672 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642865 37 H 2.415970 9.137261 7.649909 5.191853 5.069033 38 H 4.378089 10.835411 8.786180 7.124109 7.015252 39 H 6.728628 12.826744 10.440966 9.400148 9.280536 40 H 7.132649 11.610312 8.207762 9.011880 8.966810 41 H 4.947326 9.335806 5.936811 6.572642 6.563630 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633476 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536847 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441610 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584632 2.423717 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248752 3.177075 2.852587 4.620137 12.010650 16 C 4.125924 3.704906 3.434649 5.553262 12.861414 17 C 4.734513 4.266390 4.385356 6.594225 13.649164 18 C 5.438496 4.452886 4.868294 6.833472 13.621775 19 C 5.489445 3.987370 4.445073 6.121518 12.858653 20 C 4.917707 3.302699 3.456259 5.022378 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299156 7.750710 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299950 10.457681 9.470556 3.707679 4.818551 27 C 12.611911 11.669987 10.732533 4.845832 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127151 10.815421 10.104225 4.203852 3.501967 30 C 10.759383 9.499838 8.756150 2.822592 4.820111 31 C 14.395910 13.181446 12.400903 6.441988 1.158837 32 H 2.145884 2.092639 3.115724 8.860353 16.313439 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973788 4.108393 3.581975 5.760326 13.091451 35 H 6.242833 5.345093 5.871982 7.749684 14.279355 36 H 6.176486 4.662789 4.143224 2.547911 9.699694 37 H 9.225980 8.868195 7.698532 3.331277 7.686677 38 H 11.165188 10.529760 9.450543 4.062801 5.616181 39 H 13.422008 12.580587 11.592793 5.805940 3.478751 40 H 12.606894 11.147351 10.546491 4.840099 3.483368 41 H 10.142616 8.740634 8.105199 2.458459 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964199 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242962 3.201160 1.544353 0.000000 15 C 3.966650 3.589695 2.541444 1.560577 0.000000 16 C 4.064485 3.705584 3.552966 2.559184 1.394264 17 C 4.459354 4.652164 4.681714 3.823938 2.389019 18 C 4.824329 5.420014 5.066139 4.350311 2.790081 19 C 4.698576 5.305138 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506033 1.469752 2.417961 22 C 6.775966 5.524659 3.588276 2.558660 3.596282 23 C 8.813088 7.231808 5.651255 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461001 10.047410 8.136051 7.274065 8.207312 27 C 12.716312 11.365979 9.369616 8.529809 9.398748 28 C 12.955047 11.788191 9.628093 8.811059 9.549139 29 C 11.975875 10.968655 8.711518 7.909245 8.541212 30 C 10.638036 9.598377 7.372904 6.539488 7.214831 31 C 14.323210 13.195161 10.999329 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706596 33 H 3.141975 1.075989 2.843494 3.317129 3.999214 34 H 4.266347 3.489342 3.786315 2.786846 2.173320 35 H 5.591689 6.363424 6.136612 5.429979 3.869444 36 H 5.831382 5.200070 2.907422 2.184688 2.662629 37 H 9.656446 7.964419 6.560900 5.662737 6.774210 38 H 11.453022 9.893873 8.174703 7.318414 8.343835 39 H 13.594580 12.159141 10.247205 9.414885 10.327656 40 H 12.347323 11.495646 9.162517 8.401538 8.912016 41 H 9.913365 9.037584 6.737334 5.927989 6.480433 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673029 4.970433 4.253569 2.981752 22 C 4.475789 5.647024 6.064284 5.460535 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516884 7.602629 7.966542 7.359497 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384472 26 C 8.932699 9.965344 10.302358 9.705140 8.691422 27 C 10.153945 11.123634 11.369526 10.729155 9.772017 28 C 10.391219 11.259809 11.335118 10.601963 9.725826 29 C 9.455898 10.260483 10.221259 9.417117 8.582259 30 C 8.134818 8.996829 9.025937 8.239239 7.335579 31 C 11.748574 12.569064 12.582933 11.830870 11.007347 32 H 4.706575 4.813959 5.007576 4.962012 4.780691 33 H 4.037976 5.137483 6.063687 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857246 4.845082 3.892705 2.680177 37 H 7.259833 8.457345 9.130675 8.761680 7.655359 38 H 8.973320 10.074168 10.549265 10.039886 8.983869 39 H 11.031520 12.025126 12.331278 11.733339 10.765472 40 H 9.872033 10.579092 10.399829 9.532342 8.788147 41 H 7.472490 8.266530 8.182457 7.322475 6.456844 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395574 5.620642 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011411 4.719847 3.011787 2.500889 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397390 6.315799 5.202866 4.253500 2.785636 29 C 6.454690 5.534327 4.955935 3.747019 2.414340 30 C 5.092274 4.153502 3.783453 2.471842 1.397876 31 C 8.775264 7.728058 6.605685 5.681542 4.213698 32 H 6.491697 7.731854 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304542 8.753983 34 H 3.869496 4.581444 6.217316 6.556874 7.921771 35 H 5.999227 7.050546 9.126265 8.866190 9.894421 36 H 1.080597 2.085192 4.450153 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192236 4.832312 2.704944 2.735571 2.158525 39 H 8.138341 6.859894 5.045625 4.640085 3.394282 40 H 6.933630 6.173890 5.897971 4.612335 3.394989 41 H 4.460969 3.762816 4.053944 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901558 7.094180 43 H 2.826470 3.561694 5.291477 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434490 13.670141 13.855000 12.829428 11.508836 33 H 9.625364 10.974683 11.514451 10.804061 9.431883 34 H 8.922485 10.199203 10.576859 9.754723 8.413728 35 H 11.135146 12.155776 12.068022 10.938058 9.798250 36 H 6.238316 7.306445 7.293369 6.203431 4.908008 37 H 2.876397 4.206574 5.251149 5.289070 4.302192 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292272 9.440316 9.551290 8.536419 7.252291 43 H 7.806069 9.058903 9.422072 8.615479 7.289897 31 32 33 34 35 31 C 0.000000 32 H 15.206749 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989879 3.570840 0.000000 35 H 13.271842 5.609252 7.027142 4.251741 0.000000 36 H 8.608659 6.637566 5.409975 4.506865 5.821171 37 H 6.581516 10.688774 7.349304 6.961829 10.046826 38 H 4.567919 12.460958 9.366728 8.833874 11.410910 39 H 2.664446 14.569343 11.702433 11.008881 13.118460 40 H 2.667201 13.146651 11.418681 10.270972 11.058479 41 H 4.585073 10.736531 8.980991 7.865073 8.942025 42 H 10.873267 4.576695 3.828176 4.524069 6.135251 43 H 10.797531 5.146774 2.781332 4.432927 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590567 2.205562 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525631 6.310315 4.944784 4.290253 0.000000 41 H 4.099307 4.782050 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459069 10.369238 8.874997 43 H 3.380085 6.114651 7.755263 9.875804 9.147351 41 42 43 41 H 0.000000 42 H 6.515734 0.000000 43 H 6.776034 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051350177 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 = 2822.8699173468 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000063 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 547. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3432 1155. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3254 2765. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000481 -0.000000127 -0.000000294 2 9 -0.000001652 0.000001444 0.000000655 3 9 0.000000302 -0.000000004 0.000000107 4 8 -0.000001070 0.000000086 -0.000000397 5 1 -0.000001192 0.000000318 -0.000000123 6 7 -0.000002023 -0.000000238 -0.000000907 7 7 -0.000001023 -0.000000329 -0.000000658 8 7 -0.000001096 -0.000000379 -0.000000776 9 7 0.000000557 -0.000000149 0.000000132 10 7 0.000003094 -0.000000325 0.000000837 11 6 -0.000001565 -0.000000293 -0.000000747 12 6 -0.000001665 -0.000000385 -0.000000968 13 6 -0.000000603 -0.000000495 -0.000000715 14 6 -0.000000633 -0.000000098 -0.000000326 15 6 -0.000000646 0.000000329 0.000000046 16 6 -0.000001074 0.000000722 0.000000283 17 6 -0.000001119 0.000001176 0.000000538 18 6 -0.000000718 0.000001071 0.000000685 19 6 -0.000000285 0.000000780 0.000000454 20 6 -0.000000234 0.000000238 0.000000250 21 6 -0.000000046 -0.000000057 -0.000000046 22 6 0.000000011 -0.000000148 -0.000000108 23 6 -0.000000006 -0.000000190 -0.000000120 24 6 0.000000628 -0.000000162 -0.000000007 25 6 0.000001075 -0.000000229 0.000000217 26 6 0.000001105 -0.000000268 0.000000202 27 6 0.000001608 -0.000000341 0.000000304 28 6 0.000002119 -0.000000247 0.000000583 29 6 0.000002165 -0.000000202 0.000000587 30 6 0.000001616 -0.000000146 0.000000437 31 6 0.000002700 -0.000000275 0.000000745 32 1 -0.000001667 -0.000000161 -0.000000733 33 1 -0.000001841 -0.000000396 -0.000001024 34 1 -0.000001481 0.000000744 0.000000088 35 1 -0.000000684 0.000001414 0.000000971 36 1 0.000000346 -0.000000138 0.000000013 37 1 -0.000000114 -0.000000168 -0.000000215 38 1 0.000000703 -0.000000287 0.000000012 39 1 0.000001625 -0.000000345 0.000000299 40 1 0.000002540 -0.000000165 0.000000773 41 1 0.000001626 -0.000000130 0.000000482 42 1 -0.000000235 -0.000000643 -0.000000623 43 1 -0.000000666 -0.000000802 -0.000000911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003094 RMS 0.000000889 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 0.000000026 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 85 DE= 1.82D-12 DEPred=-1.15D-11 R=-1.58D-01 Trust test=-1.58D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00505 0.00597 0.00738 0.01138 Eigenvalues --- 0.01210 0.01292 0.01527 0.01627 0.01842 Eigenvalues --- 0.01855 0.01883 0.01937 0.02075 0.02119 Eigenvalues --- 0.02120 0.02146 0.02183 0.02188 0.02223 Eigenvalues --- 0.02229 0.02237 0.02254 0.02261 0.02289 Eigenvalues --- 0.02319 0.02363 0.02459 0.02495 0.02523 Eigenvalues --- 0.02619 0.03470 0.03779 0.04718 0.05350 Eigenvalues --- 0.05575 0.06439 0.06893 0.07032 0.07581 Eigenvalues --- 0.07898 0.08202 0.09295 0.12259 0.12828 Eigenvalues --- 0.15465 0.15783 0.15913 0.15973 0.15999 Eigenvalues --- 0.16003 0.16004 0.16016 0.16140 0.16159 Eigenvalues --- 0.16311 0.17610 0.19754 0.21685 0.22060 Eigenvalues --- 0.22630 0.23004 0.23475 0.23614 0.23698 Eigenvalues --- 0.23967 0.24380 0.24777 0.24889 0.24984 Eigenvalues --- 0.25311 0.25513 0.25852 0.26169 0.26905 Eigenvalues --- 0.28264 0.29659 0.32817 0.33748 0.34845 Eigenvalues --- 0.34906 0.35426 0.35504 0.35804 0.35867 Eigenvalues --- 0.35878 0.35919 0.35955 0.36115 0.36245 Eigenvalues --- 0.36354 0.36461 0.36970 0.38455 0.40842 Eigenvalues --- 0.41166 0.41501 0.42203 0.42487 0.42982 Eigenvalues --- 0.43764 0.45126 0.45282 0.46234 0.46585 Eigenvalues --- 0.46773 0.47255 0.47386 0.48024 0.49948 Eigenvalues --- 0.50503 0.52236 0.52432 0.52746 0.53580 Eigenvalues --- 0.53828 0.54726 0.55668 0.56780 0.57040 Eigenvalues --- 0.60962 0.67197 1.28853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.30553647D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48150 0.51850 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 -0.00000 0.00000 -0.00000 3.34100 R2 3.18442 0.00000 -0.00000 0.00000 0.00000 3.18442 R3 2.54229 0.00000 0.00000 -0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 -0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 -0.00000 0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 -0.00000 0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 -0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 -0.00000 0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 -0.00000 -0.00000 0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 -0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 -0.00000 0.00000 2.05648 R21 2.94906 -0.00000 -0.00000 0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 -0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 -0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 -0.00000 0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 -0.00000 0.00000 0.00000 2.60298 R29 2.05050 -0.00000 -0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 -0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 -0.00000 0.00000 2.60928 R32 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 -0.00000 0.00000 2.63972 R34 2.03552 -0.00000 -0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 -0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 -0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 -0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 -0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 -0.00000 0.00000 2.04079 R42 2.64167 0.00000 -0.00000 0.00000 -0.00000 2.64167 R43 2.69865 0.00000 -0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 -0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 -0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 0.00000 1.55301 A2 1.90320 0.00000 -0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 -0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 0.00000 1.91553 A6 2.10484 -0.00000 -0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 0.00000 -0.00000 0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 -0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 -0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 -0.00000 0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 -0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 -0.00000 -0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 -0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 -0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 -0.00000 0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 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0.00000 3.13502 D94 -0.00474 0.00000 0.00000 -0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D97 3.13874 0.00000 0.00000 -0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 -0.00000 0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 -0.00000 0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.881621D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233480 5.334818 7.763216 2 9 0 -0.209881 7.357451 1.458846 3 9 0 3.035386 10.100013 4.839442 4 8 0 2.786681 5.893094 5.091417 5 1 0 1.841221 5.708167 5.039601 6 7 0 4.846989 6.242492 1.499958 7 7 0 4.806160 8.242553 2.548194 8 7 0 4.711676 7.233163 3.441761 9 7 0 1.918374 7.707937 8.768186 10 7 0 -0.159768 9.190523 15.909506 11 6 0 4.889050 7.595869 1.403997 12 6 0 4.725133 6.052923 2.797279 13 6 0 4.466993 7.506993 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077012 8.054425 4.163792 16 6 0 1.283489 7.344923 3.263291 17 6 0 0.549884 8.050015 2.326601 18 6 0 0.525041 9.443454 2.307307 19 6 0 1.348612 10.127434 3.174047 20 6 0 2.124187 9.440048 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252297 7.097362 7.625953 23 6 0 1.777286 5.495467 9.377438 24 6 0 1.657975 6.836584 9.749517 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068367 6.441363 12.147561 27 6 0 0.700282 6.918350 13.391486 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732278 9.179789 12.523075 30 6 0 1.099819 8.692674 11.283595 31 6 0 0.149369 8.788416 14.867562 32 1 0 4.989780 8.118161 0.467342 33 1 0 4.646979 5.111129 3.311737 34 1 0 1.269197 6.266399 3.229062 35 1 0 -0.182940 9.937124 1.649701 36 1 0 2.643801 8.886338 6.628800 37 1 0 1.608245 4.622606 9.985545 38 1 0 1.201704 5.377080 12.017781 39 1 0 0.545661 6.235929 14.214085 40 1 0 0.599937 10.240736 12.676280 41 1 0 1.258103 9.368510 10.456542 42 1 0 4.749548 8.536204 5.018569 43 1 0 5.061619 6.838376 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325028 14.566545 11.557790 11.686987 11.588166 11 C 7.252866 5.104796 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514424 6.054426 4.884880 4.846670 25 C 3.984066 9.734892 7.056297 6.340606 6.278204 26 C 4.669519 10.803784 8.406158 7.283019 7.187348 27 C 6.044477 11.975354 9.418766 8.619476 8.515883 28 C 6.747293 12.183397 9.274123 9.108668 9.022126 29 C 6.300291 11.252810 8.073991 8.381675 8.323719 30 C 4.995343 10.001190 6.874164 7.001872 6.960202 31 C 8.169614 13.489640 10.517251 10.531444 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348768 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835384 8.786184 7.124110 7.015240 39 H 6.728629 12.826721 10.440967 9.400148 9.280526 40 H 7.132650 11.610338 8.207755 9.011880 8.966818 41 H 4.947326 9.335838 5.936804 6.572643 6.563641 42 H 4.910453 6.217476 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285788 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256894 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434647 5.553263 12.861414 17 C 4.734510 4.266388 4.385355 6.594226 13.649165 18 C 5.438493 4.452883 4.868293 6.833473 13.621775 19 C 5.489443 3.987368 4.445072 6.121519 12.858653 20 C 4.917707 3.302698 3.456259 5.022379 12.071723 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750712 24 C 8.864422 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378389 2.432345 5.372534 26 C 11.299955 10.457687 9.470564 3.707680 4.818551 27 C 12.611915 11.669993 10.732540 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127146 10.815414 10.104218 4.203851 3.501968 30 C 10.759378 9.499831 8.756142 2.822591 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313437 33 H 2.145351 3.227097 2.126999 6.630350 14.087230 34 H 3.973785 4.108391 3.581973 5.760326 13.091452 35 H 6.242829 5.345090 5.871980 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686681 38 H 11.165198 10.529772 9.450558 4.062803 5.616180 39 H 13.422015 12.580596 11.592804 5.805941 3.478751 40 H 12.606886 11.147339 10.546479 4.840097 3.483368 41 H 10.142607 8.740621 8.105184 2.458456 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705582 3.552965 2.559184 1.394264 17 C 4.459350 4.652162 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461006 10.047417 8.136061 7.274067 8.207307 27 C 12.716316 11.365985 9.369624 8.529811 9.398744 28 C 12.955046 11.788191 9.628093 8.811058 9.549138 29 C 11.975869 10.968650 8.711509 7.909244 8.541216 30 C 10.638030 9.598371 7.372894 6.539486 7.214836 31 C 14.323209 13.195161 10.999328 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999215 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964418 6.560899 5.662737 6.774210 38 H 11.453032 9.893885 8.174721 7.318418 8.343828 39 H 13.594587 12.159150 10.247218 9.414887 10.327649 40 H 12.347314 11.495637 9.162502 8.401535 8.912023 41 H 9.913354 9.037573 6.737315 5.927985 6.480442 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384471 26 C 8.932690 9.965332 10.302347 9.705133 8.691418 27 C 10.153937 11.123623 11.369516 10.729148 9.772013 28 C 10.391220 11.259809 11.335118 10.601963 9.725825 29 C 9.455906 10.260495 10.221271 9.417125 8.582261 30 C 8.134828 8.996843 9.025950 8.239248 7.335582 31 C 11.748575 12.569064 12.582933 11.830869 11.007346 32 H 4.706572 4.813955 5.007571 4.962009 4.780689 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761681 7.655359 38 H 8.973304 10.074146 10.549245 10.039874 8.983863 39 H 11.031507 12.025108 12.331261 11.733328 10.765466 40 H 9.872048 10.579113 10.399849 9.532355 8.788152 41 H 7.472510 8.266556 8.182483 7.322493 6.456852 42 H 4.063707 5.012010 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011413 4.719848 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454687 5.534326 4.955936 3.747019 2.414340 30 C 5.092271 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645835 5.319030 6.721278 7.304543 8.753984 34 H 3.869497 4.581444 6.217316 6.556874 7.921771 35 H 5.999229 7.050548 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930856 38 H 6.192240 4.832315 2.704943 2.735572 2.158525 39 H 8.138343 6.859895 5.045625 4.640085 3.394282 40 H 6.933626 6.173888 5.897973 4.612335 3.394989 41 H 4.460964 3.762814 4.053946 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434494 13.670144 13.854999 12.829422 11.508831 33 H 9.625371 10.974690 11.514452 10.804056 9.431878 34 H 8.922475 10.199195 10.576860 9.754732 8.413738 35 H 11.135133 12.155765 12.068023 10.938074 9.798267 36 H 6.238318 7.306447 7.293368 6.203427 4.908003 37 H 2.876397 4.206576 5.251152 5.289074 4.302195 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292284 9.440325 9.551289 8.536408 7.252279 43 H 7.806083 9.058916 9.422072 8.615467 7.289883 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961157 4.989875 3.570839 0.000000 35 H 13.271843 5.609246 7.027141 4.251742 0.000000 36 H 8.608657 6.637566 5.409975 4.506865 5.821173 37 H 6.581519 10.688773 7.349304 6.961829 10.046828 38 H 4.567918 12.460966 9.366741 8.833856 11.410886 39 H 2.664446 14.569349 11.702443 11.008867 13.118440 40 H 2.667201 13.146642 11.418672 10.270988 11.058505 41 H 4.585073 10.736522 8.980980 7.865092 8.942057 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590573 2.205559 0.000000 39 H 8.304421 4.648919 2.447808 0.000000 40 H 6.525625 6.310319 4.944784 4.290253 0.000000 41 H 4.099300 4.782054 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459091 10.369254 8.874978 43 H 3.380085 6.114650 7.755289 9.875823 9.147330 41 42 43 41 H 0.000000 42 H 6.515709 0.000000 43 H 6.776008 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051878717 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 = 2822.8699701981 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3066. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2158 418. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3066. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2445 2420. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000507 -0.000000126 -0.000000300 2 9 -0.000001633 0.000001457 0.000000651 3 9 0.000000215 -0.000000067 0.000000027 4 8 -0.000001088 0.000000008 -0.000000385 5 1 -0.000001159 0.000000338 -0.000000136 6 7 -0.000001993 -0.000000243 -0.000000929 7 7 -0.000001025 -0.000000351 -0.000000674 8 7 -0.000001111 -0.000000440 -0.000000769 9 7 0.000000572 -0.000000144 0.000000088 10 7 0.000003102 -0.000000310 0.000000870 11 6 -0.000001572 -0.000000241 -0.000000782 12 6 -0.000001690 -0.000000353 -0.000000913 13 6 -0.000000615 -0.000000518 -0.000000668 14 6 -0.000000589 -0.000000081 -0.000000255 15 6 -0.000000630 0.000000401 0.000000081 16 6 -0.000001135 0.000000727 0.000000210 17 6 -0.000001163 0.000001053 0.000000510 18 6 -0.000000694 0.000001115 0.000000688 19 6 -0.000000186 0.000000715 0.000000579 20 6 -0.000000171 0.000000397 0.000000248 21 6 -0.000000043 -0.000000100 -0.000000103 22 6 0.000000043 -0.000000116 -0.000000097 23 6 0.000000002 -0.000000165 -0.000000142 24 6 0.000000557 -0.000000174 0.000000064 25 6 0.000001104 -0.000000204 0.000000219 26 6 0.000001114 -0.000000264 0.000000181 27 6 0.000001629 -0.000000271 0.000000343 28 6 0.000002140 -0.000000258 0.000000554 29 6 0.000002125 -0.000000220 0.000000617 30 6 0.000001609 -0.000000173 0.000000449 31 6 0.000002686 -0.000000309 0.000000675 32 1 -0.000001663 -0.000000163 -0.000000744 33 1 -0.000001855 -0.000000392 -0.000001010 34 1 -0.000001493 0.000000743 0.000000095 35 1 -0.000000730 0.000001427 0.000000944 36 1 0.000000354 -0.000000129 0.000000018 37 1 -0.000000113 -0.000000192 -0.000000198 38 1 0.000000726 -0.000000301 0.000000007 39 1 0.000001640 -0.000000343 0.000000294 40 1 0.000002530 -0.000000183 0.000000764 41 1 0.000001603 -0.000000127 0.000000471 42 1 -0.000000225 -0.000000633 -0.000000624 43 1 -0.000000670 -0.000000789 -0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003102 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000050 RMS 0.000000009 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 86 DE= 1.82D-11 DEPred=-9.88D-12 R=-1.84D+00 Trust test=-1.84D+00 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00101 0.00501 0.00592 0.00743 0.01137 Eigenvalues --- 0.01205 0.01287 0.01530 0.01627 0.01842 Eigenvalues --- 0.01863 0.01889 0.01930 0.02076 0.02119 Eigenvalues --- 0.02121 0.02152 0.02183 0.02188 0.02223 Eigenvalues --- 0.02229 0.02237 0.02254 0.02261 0.02292 Eigenvalues --- 0.02320 0.02362 0.02459 0.02494 0.02523 Eigenvalues --- 0.02620 0.03471 0.03778 0.04738 0.05350 Eigenvalues --- 0.05575 0.06446 0.06896 0.07045 0.07580 Eigenvalues --- 0.07904 0.08207 0.09298 0.12265 0.12829 Eigenvalues --- 0.15467 0.15796 0.15914 0.15972 0.15999 Eigenvalues --- 0.16003 0.16004 0.16016 0.16140 0.16159 Eigenvalues --- 0.16312 0.17616 0.19742 0.21681 0.22060 Eigenvalues --- 0.22652 0.23004 0.23466 0.23625 0.23711 Eigenvalues --- 0.23967 0.24383 0.24789 0.24891 0.24981 Eigenvalues --- 0.25314 0.25519 0.25853 0.26169 0.26916 Eigenvalues --- 0.28278 0.29653 0.32832 0.33780 0.34855 Eigenvalues --- 0.34903 0.35422 0.35510 0.35805 0.35866 Eigenvalues --- 0.35878 0.35918 0.35955 0.36115 0.36246 Eigenvalues --- 0.36353 0.36464 0.36969 0.38500 0.40853 Eigenvalues --- 0.41152 0.41482 0.42205 0.42490 0.42982 Eigenvalues --- 0.43764 0.45119 0.45272 0.46234 0.46568 Eigenvalues --- 0.46775 0.47256 0.47390 0.48036 0.49948 Eigenvalues --- 0.50508 0.52222 0.52444 0.52746 0.53566 Eigenvalues --- 0.53829 0.54720 0.55646 0.56793 0.57044 Eigenvalues --- 0.60975 0.67255 1.28849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.46062912D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00694019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 -0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 -0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 -0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 -0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 -0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 -0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 -0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 -0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 -0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13363 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 0.00000 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0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 0.00000 0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 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0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07505 0.00000 0.00000 0.00003 0.00003 -3.07503 D80 0.06709 0.00000 0.00000 0.00003 0.00003 0.06711 D81 0.07813 0.00000 0.00000 0.00003 0.00003 0.07816 D82 -3.06291 0.00000 0.00000 0.00003 0.00003 -3.06289 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.544954D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233472 5.334818 7.763214 2 9 0 -0.209881 7.357464 1.458845 3 9 0 3.035396 10.100012 4.839443 4 8 0 2.786675 5.893093 5.091416 5 1 0 1.841215 5.708170 5.039599 6 7 0 4.846987 6.242487 1.499958 7 7 0 4.806165 8.242547 2.548196 8 7 0 4.711675 7.233157 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159767 9.190522 15.909507 11 6 0 4.889053 7.595864 1.403998 12 6 0 4.725128 6.052917 2.797279 13 6 0 4.466993 7.506987 4.832559 14 6 0 2.978496 7.285975 5.179772 15 6 0 2.077014 8.054427 4.163792 16 6 0 1.283489 7.344930 3.263291 17 6 0 0.549887 8.050025 2.326600 18 6 0 0.525049 9.443464 2.307308 19 6 0 1.348622 10.127440 3.174048 20 6 0 2.124194 9.440050 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252294 7.097362 7.625952 23 6 0 1.777279 5.495467 9.377437 24 6 0 1.657972 6.836584 9.749517 25 6 0 1.270648 7.320232 11.080424 26 6 0 1.068394 6.441365 12.147567 27 6 0 0.700310 6.918352 13.391493 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732250 9.179787 12.523069 30 6 0 1.099791 8.692672 11.283588 31 6 0 0.149370 8.788415 14.867563 32 1 0 4.989785 8.118156 0.467343 33 1 0 4.646970 5.111123 3.311736 34 1 0 1.269193 6.266406 3.229061 35 1 0 -0.182931 9.937137 1.649702 36 1 0 2.643805 8.886337 6.628801 37 1 0 1.608233 4.622607 9.985543 38 1 0 1.201754 5.377085 12.017793 39 1 0 0.545711 6.235933 14.214097 40 1 0 0.599888 10.240731 12.676268 41 1 0 1.258054 9.368506 10.456530 42 1 0 4.749551 8.536196 5.018571 43 1 0 5.061616 6.838368 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178491 5.414288 4.155181 4.674315 7 N 6.501543 5.208720 3.440292 4.008272 4.628292 8 N 5.331054 5.307459 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191211 4.231712 10 N 9.325027 14.566545 11.557792 11.686986 11.588166 11 C 7.252866 5.104798 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776588 2.478974 17 C 6.305837 1.345320 4.085901 4.159301 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964467 23 C 1.685121 8.373764 6.586203 4.421195 4.343520 24 C 2.555758 8.514424 6.054426 4.884879 4.846671 25 C 3.984066 9.734892 7.056298 6.340606 6.278205 26 C 4.669519 10.803796 8.406157 7.283019 7.187353 27 C 6.044476 11.975364 9.418765 8.619476 8.515888 28 C 6.747293 12.183397 9.274124 9.108668 9.022127 29 C 6.300291 11.252800 8.073995 8.381675 8.323715 30 C 4.995342 10.001179 6.874167 7.001872 6.960198 31 C 8.169613 13.489640 10.517253 10.531444 10.437390 32 H 8.280940 5.347733 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137262 7.649908 5.191853 5.069032 38 H 4.378089 10.835404 8.786181 7.124109 7.015248 39 H 6.728628 12.826738 10.440966 9.400148 9.280532 40 H 7.132649 11.610320 8.207760 9.011880 8.966812 41 H 4.947326 9.335815 5.936809 6.572642 6.563633 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177075 2.852587 4.620137 12.010650 16 C 4.125923 3.704905 3.434648 5.553263 12.861415 17 C 4.734511 4.266389 4.385355 6.594225 13.649165 18 C 5.438493 4.452884 4.868293 6.833473 13.621776 19 C 5.489443 3.987369 4.445072 6.121519 12.858654 20 C 4.917707 3.302698 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378389 2.432346 5.372533 26 C 11.299951 10.457683 9.470559 3.707679 4.818551 27 C 12.611913 11.669989 10.732535 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127149 10.815419 10.104223 4.203852 3.501967 30 C 10.759381 9.499836 8.756148 2.822592 4.820111 31 C 14.395909 13.181446 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973786 4.108392 3.581974 5.760326 13.091451 35 H 6.242830 5.345091 5.871981 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686678 38 H 11.165191 10.529763 9.450548 4.062802 5.616180 39 H 13.422010 12.580589 11.592796 5.805941 3.478751 40 H 12.606891 11.147347 10.546488 4.840099 3.483368 41 H 10.142614 8.740630 8.105195 2.458458 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064484 3.705583 3.552965 2.559184 1.394264 17 C 4.459352 4.652163 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596282 23 C 8.813088 7.231808 5.651255 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461002 10.047412 8.136054 7.274066 8.207311 27 C 12.716313 11.365981 9.369619 8.529810 9.398747 28 C 12.955046 11.788191 9.628093 8.811059 9.549139 29 C 11.975873 10.968654 8.711515 7.909245 8.541213 30 C 10.638034 9.598375 7.372901 6.539488 7.214832 31 C 14.323210 13.195161 10.999329 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266345 3.489341 3.786314 2.786846 2.173320 35 H 5.591686 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656446 7.964419 6.560899 5.662737 6.774210 38 H 11.453025 9.893876 8.174708 7.318415 8.343834 39 H 13.594582 12.159143 10.247209 9.414886 10.327654 40 H 12.347320 11.495644 9.162512 8.401537 8.912018 41 H 9.913362 9.037580 6.737328 5.927987 6.480435 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406803 7.599115 8.193991 7.753770 6.631124 24 C 6.516884 7.602630 7.966543 7.359498 6.275647 25 C 7.817183 8.813712 9.057130 8.390308 7.384472 26 C 8.932696 9.965341 10.302356 9.705139 8.691421 27 C 10.153943 11.123631 11.369524 10.729154 9.772016 28 C 10.391220 11.259810 11.335119 10.601964 9.725826 29 C 9.455900 10.260487 10.221263 9.417120 8.582260 30 C 8.134821 8.996833 9.025941 8.239242 7.335580 31 C 11.748575 12.569064 12.582934 11.830870 11.007347 32 H 4.706573 4.813957 5.007572 4.962010 4.780690 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857247 4.845082 3.892705 2.680177 37 H 7.259833 8.457346 9.130676 8.761681 7.655359 38 H 8.973316 10.074163 10.549260 10.039884 8.983868 39 H 11.031517 12.025121 12.331274 11.733337 10.765470 40 H 9.872037 10.579098 10.399835 9.532346 8.788149 41 H 7.472496 8.266538 8.182465 7.322481 6.456847 42 H 4.063707 5.012011 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103747 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500890 1.397179 27 C 7.205671 5.973455 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153502 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753983 34 H 3.869496 4.581444 6.217316 6.556874 7.921771 35 H 5.999228 7.050547 9.126267 8.866191 9.894423 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192237 4.832313 2.704944 2.735571 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933628 6.173890 5.897972 4.612335 3.394989 41 H 4.460967 3.762816 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901558 7.094181 43 H 2.826470 3.561694 5.291477 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434491 13.670142 13.854999 12.829426 11.508834 33 H 9.625366 10.974685 11.514451 10.804059 9.431882 34 H 8.922482 10.199201 10.576860 9.754726 8.413731 35 H 11.135143 12.155774 12.068023 10.938064 9.798256 36 H 6.238317 7.306446 7.293368 6.203430 4.908006 37 H 2.876397 4.206575 5.251150 5.289071 4.302193 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292275 9.440319 9.551290 8.536416 7.252287 43 H 7.806073 9.058907 9.422072 8.615475 7.289893 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989877 3.570839 0.000000 35 H 13.271844 5.609248 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821172 37 H 6.581517 10.688774 7.349304 6.961830 10.046828 38 H 4.567918 12.460960 9.366732 8.833869 11.410904 39 H 2.664446 14.569345 11.702436 11.008877 13.118455 40 H 2.667201 13.146648 11.418678 10.270977 11.058487 41 H 4.585073 10.736528 8.980988 7.865078 8.942035 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432927 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590569 2.205562 0.000000 39 H 8.304419 4.648919 2.447809 0.000000 40 H 6.525630 6.310316 4.944784 4.290253 0.000000 41 H 4.099305 4.782052 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459075 10.369243 8.874992 43 H 3.380085 6.114650 7.755270 9.875809 9.147345 41 42 43 41 H 0.000000 42 H 6.515727 0.000000 43 H 6.776027 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051726425 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 = 2822.8699549696 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000023 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3066. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3189 992. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3066. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2129 387. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000498 -0.000000119 -0.000000280 2 9 -0.000001644 0.000001444 0.000000647 3 9 0.000000286 -0.000000012 0.000000090 4 8 -0.000001076 0.000000041 -0.000000389 5 1 -0.000001176 0.000000326 -0.000000130 6 7 -0.000001998 -0.000000236 -0.000000928 7 7 -0.000001025 -0.000000350 -0.000000669 8 7 -0.000001102 -0.000000407 -0.000000779 9 7 0.000000568 -0.000000139 0.000000095 10 7 0.000003103 -0.000000320 0.000000844 11 6 -0.000001573 -0.000000261 -0.000000766 12 6 -0.000001684 -0.000000366 -0.000000927 13 6 -0.000000616 -0.000000514 -0.000000677 14 6 -0.000000622 -0.000000052 -0.000000308 15 6 -0.000000631 0.000000307 0.000000072 16 6 -0.000001094 0.000000740 0.000000254 17 6 -0.000001132 0.000001162 0.000000534 18 6 -0.000000705 0.000001079 0.000000693 19 6 -0.000000275 0.000000758 0.000000474 20 6 -0.000000219 0.000000287 0.000000238 21 6 -0.000000039 -0.000000089 -0.000000088 22 6 0.000000029 -0.000000137 -0.000000088 23 6 0.000000001 -0.000000186 -0.000000144 24 6 0.000000585 -0.000000173 0.000000032 25 6 0.000001093 -0.000000215 0.000000221 26 6 0.000001110 -0.000000276 0.000000184 27 6 0.000001618 -0.000000317 0.000000325 28 6 0.000002131 -0.000000258 0.000000571 29 6 0.000002148 -0.000000195 0.000000597 30 6 0.000001622 -0.000000161 0.000000428 31 6 0.000002679 -0.000000281 0.000000741 32 1 -0.000001664 -0.000000163 -0.000000741 33 1 -0.000001849 -0.000000396 -0.000001015 34 1 -0.000001490 0.000000746 0.000000093 35 1 -0.000000697 0.000001413 0.000000970 36 1 0.000000347 -0.000000130 0.000000020 37 1 -0.000000111 -0.000000178 -0.000000205 38 1 0.000000711 -0.000000293 0.000000007 39 1 0.000001628 -0.000000347 0.000000298 40 1 0.000002537 -0.000000169 0.000000769 41 1 0.000001616 -0.000000128 0.000000478 42 1 -0.000000227 -0.000000638 -0.000000624 43 1 -0.000000664 -0.000000797 -0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000888 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 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 87 DE= -1.23D-11 DEPred=-1.54D-12 R= 7.95D+00 Trust test= 7.95D+00 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 1 0 -1 1 0 Eigenvalues --- 0.00099 0.00504 0.00596 0.00740 0.01138 Eigenvalues --- 0.01208 0.01290 0.01528 0.01627 0.01842 Eigenvalues --- 0.01859 0.01885 0.01933 0.02075 0.02119 Eigenvalues --- 0.02120 0.02149 0.02183 0.02188 0.02223 Eigenvalues --- 0.02229 0.02237 0.02254 0.02260 0.02290 Eigenvalues --- 0.02319 0.02362 0.02459 0.02494 0.02523 Eigenvalues --- 0.02620 0.03472 0.03779 0.04724 0.05350 Eigenvalues --- 0.05576 0.06439 0.06896 0.07035 0.07581 Eigenvalues --- 0.07899 0.08202 0.09297 0.12260 0.12829 Eigenvalues --- 0.15466 0.15784 0.15912 0.15972 0.15999 Eigenvalues --- 0.16003 0.16004 0.16016 0.16140 0.16158 Eigenvalues --- 0.16311 0.17603 0.19750 0.21682 0.22060 Eigenvalues --- 0.22642 0.23004 0.23475 0.23619 0.23700 Eigenvalues --- 0.23968 0.24379 0.24782 0.24889 0.24983 Eigenvalues --- 0.25311 0.25514 0.25852 0.26173 0.26915 Eigenvalues --- 0.28279 0.29664 0.32824 0.33749 0.34848 Eigenvalues --- 0.34905 0.35424 0.35506 0.35804 0.35867 Eigenvalues --- 0.35878 0.35918 0.35955 0.36115 0.36247 Eigenvalues --- 0.36355 0.36462 0.36976 0.38472 0.40852 Eigenvalues --- 0.41171 0.41499 0.42202 0.42488 0.42982 Eigenvalues --- 0.43765 0.45129 0.45278 0.46235 0.46584 Eigenvalues --- 0.46776 0.47256 0.47388 0.48033 0.49955 Eigenvalues --- 0.50514 0.52231 0.52434 0.52746 0.53571 Eigenvalues --- 0.53834 0.54726 0.55653 0.56804 0.57042 Eigenvalues --- 0.60974 0.67220 1.28850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-3.88150030D-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= 9.89601969D-04 Skip linear search -- no minimum in search direction. 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 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 -0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19255 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 -0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 -0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 -0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 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0.00000 -0.00000 -0.00000 1.03035 D45 0.09162 -0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 0.00000 0.00000 -3.03115 D47 -1.97014 -0.00000 0.00000 0.00000 0.00000 -1.97014 D48 1.19028 -0.00000 0.00000 0.00000 0.00000 1.19028 D49 2.21914 -0.00000 0.00000 -0.00000 -0.00000 2.21914 D50 -0.90362 -0.00000 0.00000 0.00000 0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D53 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 0.00000 0.00000 3.04243 D55 0.04918 0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 -0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 0.00000 0.00000 -0.06331 D61 0.06371 0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10669 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07503 -0.00000 0.00000 -0.00004 -0.00004 -3.07507 D80 0.06711 -0.00000 0.00000 -0.00004 -0.00004 0.06707 D81 0.07816 -0.00000 0.00000 -0.00005 -0.00005 0.07811 D82 -3.06289 -0.00000 0.00000 -0.00004 -0.00004 -3.06293 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.224074D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233486 5.334818 7.763217 2 9 0 -0.209881 7.357443 1.458847 3 9 0 3.035380 10.100014 4.839441 4 8 0 2.786684 5.893094 5.091418 5 1 0 1.841225 5.708165 5.039603 6 7 0 4.846991 6.242497 1.499958 7 7 0 4.806158 8.242558 2.548194 8 7 0 4.711676 7.233168 3.441761 9 7 0 1.918374 7.707936 8.768187 10 7 0 -0.159769 9.190524 15.909505 11 6 0 4.889049 7.595873 1.403997 12 6 0 4.725136 6.052927 2.797279 13 6 0 4.466993 7.506997 4.832558 14 6 0 2.978497 7.285977 5.179772 15 6 0 2.077011 8.054423 4.163792 16 6 0 1.283489 7.344919 3.263292 17 6 0 0.549882 8.050009 2.326601 18 6 0 0.525036 9.443448 2.307307 19 6 0 1.348606 10.127430 3.174046 20 6 0 2.124182 9.440046 4.058439 21 6 0 2.626815 7.812877 6.505994 22 6 0 2.252299 7.097362 7.625953 23 6 0 1.777291 5.495467 9.377439 24 6 0 1.657976 6.836584 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068349 6.441361 12.147556 27 6 0 0.700264 6.918349 13.391482 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732297 9.179791 12.523080 30 6 0 1.099838 8.692675 11.283599 31 6 0 0.149369 8.788417 14.867562 32 1 0 4.989777 8.118165 0.467342 33 1 0 4.646984 5.111133 3.311737 34 1 0 1.269200 6.266395 3.229063 35 1 0 -0.182947 9.937116 1.649701 36 1 0 2.643798 8.886339 6.628800 37 1 0 1.608253 4.622605 9.985546 38 1 0 1.201670 5.377077 12.017773 39 1 0 0.545628 6.235927 14.214077 40 1 0 0.599970 10.240739 12.676288 41 1 0 1.258136 9.368512 10.456550 42 1 0 4.749545 8.536208 5.018569 43 1 0 5.061620 6.838382 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178489 5.414288 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331054 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191210 4.231711 10 N 9.325028 14.566545 11.557788 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085900 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645538 4.170585 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054425 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803777 8.406158 7.283019 7.187345 27 C 6.044477 11.975347 9.418766 8.619476 8.515881 28 C 6.747294 12.183397 9.274122 9.108668 9.022126 29 C 6.300292 11.252817 8.073989 8.381675 8.323721 30 C 4.995343 10.001198 6.874162 7.001872 6.960205 31 C 8.169615 13.489640 10.517250 10.531444 10.437390 32 H 8.280940 5.347730 5.182919 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348769 34 H 4.728239 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835370 8.786186 7.124110 7.015234 39 H 6.728629 12.826709 10.440968 9.400147 9.280521 40 H 7.132650 11.610350 8.207752 9.011880 8.966822 41 H 4.947326 9.335852 5.936801 6.572643 6.563647 42 H 4.910453 6.217477 2.327217 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033137 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256894 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125921 3.704904 3.434647 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594226 13.649164 18 C 5.438492 4.452883 4.868293 6.833473 13.621774 19 C 5.489443 3.987368 4.445072 6.121519 12.858651 20 C 4.917706 3.302698 3.456259 5.022379 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299957 10.457690 9.470568 3.707681 4.818551 27 C 12.611918 11.669995 10.732543 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127144 10.815410 10.104214 4.203850 3.501968 30 C 10.759376 9.499827 8.756138 2.822590 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973785 4.108391 3.581973 5.760327 13.091452 35 H 6.242829 5.345090 5.871980 7.749686 14.279355 36 H 6.176486 4.662789 4.143224 2.547911 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686682 38 H 11.165203 10.529779 9.450566 4.062804 5.616180 39 H 13.422018 12.580600 11.592809 5.805942 3.478751 40 H 12.606882 11.147333 10.546473 4.840096 3.483368 41 H 10.142603 8.740614 8.105177 2.458454 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651190 11.922920 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705582 3.552965 2.559184 1.394264 17 C 4.459350 4.652162 4.681713 3.823938 2.389019 18 C 4.824324 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981317 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461008 10.047420 8.136065 7.274068 8.207305 27 C 12.716318 11.365988 9.369628 8.529811 9.398742 28 C 12.955045 11.788191 9.628092 8.811058 9.549138 29 C 11.975866 10.968648 8.711505 7.909243 8.541217 30 C 10.638028 9.598369 7.372889 6.539485 7.214838 31 C 14.323208 13.195161 10.999328 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075989 2.843494 3.317130 3.999215 34 H 4.266343 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662629 37 H 9.656445 7.964418 6.560899 5.662737 6.774210 38 H 11.453037 9.893891 8.174730 7.318420 8.343825 39 H 13.594591 12.159154 10.247225 9.414888 10.327646 40 H 12.347309 11.495633 9.162495 8.401533 8.912026 41 H 9.913349 9.037567 6.737306 5.927983 6.480447 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475790 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516884 7.602629 7.966542 7.359498 6.275647 25 C 7.817182 8.813711 9.057129 8.390307 7.384471 26 C 8.932685 9.965326 10.302341 9.705129 8.691416 27 C 10.153933 11.123617 11.369510 10.729144 9.772011 28 C 10.391220 11.259809 11.335118 10.601962 9.725825 29 C 9.455910 10.260500 10.221276 9.417127 8.582262 30 C 8.134833 8.996849 9.025956 8.239251 7.335584 31 C 11.748574 12.569064 12.582933 11.830868 11.007345 32 H 4.706571 4.813954 5.007570 4.962008 4.780688 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973296 10.074136 10.549235 10.039868 8.983860 39 H 11.031500 12.025098 12.331252 11.733322 10.765463 40 H 9.872055 10.579122 10.399858 9.532360 8.788154 41 H 7.472519 8.266568 8.182495 7.322500 6.456856 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719848 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092270 4.153500 3.783455 2.471842 1.397876 31 C 8.775263 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944955 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753985 34 H 3.869497 4.581445 6.217316 6.556874 7.921771 35 H 5.999229 7.050548 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192242 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640086 3.394282 40 H 6.933624 6.173888 5.897974 4.612335 3.394990 41 H 4.460961 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434496 13.670146 13.854998 12.829420 11.508828 33 H 9.625375 10.974693 11.514453 10.804054 9.431876 34 H 8.922471 10.199191 10.576860 9.754737 8.413743 35 H 11.135126 12.155757 12.068022 10.938080 9.798274 36 H 6.238319 7.306448 7.293367 6.203425 4.908001 37 H 2.876397 4.206576 5.251153 5.289075 4.302197 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292289 9.440330 9.551289 8.536403 7.252272 43 H 7.806090 9.058921 9.422072 8.615461 7.289877 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961157 4.989875 3.570840 0.000000 35 H 13.271842 5.609245 7.027142 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506866 5.821173 37 H 6.581520 10.688773 7.349304 6.961830 10.046828 38 H 4.567918 12.460970 9.366748 8.833848 11.410874 39 H 2.664446 14.569352 11.702448 11.008861 13.118428 40 H 2.667201 13.146638 11.418668 10.270995 11.058516 41 H 4.585073 10.736517 8.980976 7.865102 8.942071 42 H 10.873265 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590575 2.205558 0.000000 39 H 8.304422 4.648919 2.447808 0.000000 40 H 6.525622 6.310321 4.944784 4.290253 0.000000 41 H 4.099296 4.782056 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459101 10.369261 8.874968 43 H 3.380085 6.114650 7.755302 9.875833 9.147320 41 42 43 41 H 0.000000 42 H 6.515697 0.000000 43 H 6.775995 1.779838 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): 0.3357450 0.0584791 0.0557241 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 2822.9052098903 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 = 2822.8699922161 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1452. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3309 2650. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1949. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2716 1645. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000534 -0.000000151 -0.000000329 2 9 -0.000001623 0.000001469 0.000000665 3 9 0.000000232 -0.000000036 0.000000047 4 8 -0.000001101 -0.000000012 -0.000000382 5 1 -0.000001144 0.000000339 -0.000000135 6 7 -0.000002018 -0.000000257 -0.000000911 7 7 -0.000001063 -0.000000349 -0.000000680 8 7 -0.000001104 -0.000000439 -0.000000743 9 7 0.000000565 -0.000000150 0.000000074 10 7 0.000003100 -0.000000310 0.000000868 11 6 -0.000001528 -0.000000239 -0.000000771 12 6 -0.000001686 -0.000000355 -0.000000955 13 6 -0.000000612 -0.000000517 -0.000000675 14 6 -0.000000547 -0.000000082 -0.000000237 15 6 -0.000000646 0.000000422 0.000000072 16 6 -0.000001155 0.000000723 0.000000201 17 6 -0.000001174 0.000001030 0.000000488 18 6 -0.000000685 0.000001136 0.000000696 19 6 -0.000000170 0.000000684 0.000000595 20 6 -0.000000205 0.000000404 0.000000206 21 6 -0.000000047 -0.000000121 -0.000000095 22 6 0.000000068 -0.000000075 -0.000000081 23 6 0.000000020 -0.000000149 -0.000000111 24 6 0.000000530 -0.000000184 0.000000038 25 6 0.000001109 -0.000000211 0.000000235 26 6 0.000001115 -0.000000263 0.000000171 27 6 0.000001641 -0.000000295 0.000000339 28 6 0.000002139 -0.000000258 0.000000549 29 6 0.000002124 -0.000000207 0.000000588 30 6 0.000001612 -0.000000171 0.000000450 31 6 0.000002679 -0.000000299 0.000000708 32 1 -0.000001664 -0.000000163 -0.000000740 33 1 -0.000001859 -0.000000390 -0.000001006 34 1 -0.000001489 0.000000748 0.000000099 35 1 -0.000000730 0.000001423 0.000000944 36 1 0.000000360 -0.000000128 0.000000015 37 1 -0.000000112 -0.000000191 -0.000000194 38 1 0.000000732 -0.000000300 0.000000006 39 1 0.000001638 -0.000000342 0.000000299 40 1 0.000002528 -0.000000181 0.000000767 41 1 0.000001598 -0.000000130 0.000000471 42 1 -0.000000222 -0.000000637 -0.000000623 43 1 -0.000000672 -0.000000783 -0.000000923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003100 RMS 0.000000888 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 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 88 DE= -9.09D-12 DEPred=-4.22D-12 R= 2.15D+00 Trust test= 2.15D+00 RLast= 8.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00502 0.00593 0.00742 0.01136 Eigenvalues --- 0.01207 0.01287 0.01530 0.01626 0.01842 Eigenvalues --- 0.01864 0.01889 0.01929 0.02076 0.02119 Eigenvalues --- 0.02121 0.02152 0.02183 0.02188 0.02223 Eigenvalues --- 0.02229 0.02238 0.02254 0.02260 0.02292 Eigenvalues --- 0.02320 0.02362 0.02459 0.02494 0.02523 Eigenvalues --- 0.02620 0.03473 0.03778 0.04742 0.05351 Eigenvalues --- 0.05576 0.06442 0.06900 0.07046 0.07578 Eigenvalues --- 0.07904 0.08206 0.09299 0.12264 0.12829 Eigenvalues --- 0.15469 0.15790 0.15913 0.15972 0.15999 Eigenvalues --- 0.16003 0.16004 0.16016 0.16141 0.16159 Eigenvalues --- 0.16311 0.17605 0.19748 0.21678 0.22060 Eigenvalues --- 0.22652 0.23005 0.23469 0.23621 0.23707 Eigenvalues --- 0.23967 0.24380 0.24791 0.24890 0.24981 Eigenvalues --- 0.25311 0.25519 0.25853 0.26170 0.26925 Eigenvalues --- 0.28291 0.29658 0.32827 0.33774 0.34854 Eigenvalues --- 0.34904 0.35423 0.35509 0.35805 0.35867 Eigenvalues --- 0.35878 0.35918 0.35955 0.36115 0.36248 Eigenvalues --- 0.36355 0.36464 0.36972 0.38483 0.40855 Eigenvalues --- 0.41167 0.41484 0.42203 0.42489 0.42982 Eigenvalues --- 0.43765 0.45128 0.45273 0.46235 0.46574 Eigenvalues --- 0.46777 0.47256 0.47391 0.48044 0.49958 Eigenvalues --- 0.50516 0.52221 0.52446 0.52746 0.53576 Eigenvalues --- 0.53836 0.54723 0.55644 0.56817 0.57042 Eigenvalues --- 0.60980 0.67242 1.28847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-4.19469345D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00064053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07507 0.00000 0.00000 0.00004 0.00004 -3.07503 D80 0.06707 0.00000 0.00000 0.00004 0.00004 0.06711 D81 0.07811 0.00000 0.00000 0.00004 0.00004 0.07816 D82 -3.06293 0.00000 0.00000 0.00004 0.00004 -3.06289 D83 -3.13840 -0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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=-4.274039D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233472 5.334818 7.763214 2 9 0 -0.209881 7.357464 1.458846 3 9 0 3.035396 10.100012 4.839443 4 8 0 2.786675 5.893093 5.091416 5 1 0 1.841215 5.708170 5.039599 6 7 0 4.846987 6.242487 1.499958 7 7 0 4.806165 8.242547 2.548196 8 7 0 4.711675 7.233157 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159766 9.190522 15.909507 11 6 0 4.889053 7.595864 1.403998 12 6 0 4.725128 6.052917 2.797279 13 6 0 4.466993 7.506987 4.832559 14 6 0 2.978496 7.285975 5.179772 15 6 0 2.077014 8.054427 4.163792 16 6 0 1.283489 7.344929 3.263291 17 6 0 0.549886 8.050025 2.326600 18 6 0 0.525048 9.443464 2.307308 19 6 0 1.348622 10.127440 3.174048 20 6 0 2.124194 9.440050 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252294 7.097362 7.625952 23 6 0 1.777279 5.495467 9.377437 24 6 0 1.657972 6.836584 9.749516 25 6 0 1.270648 7.320232 11.080424 26 6 0 1.068394 6.441365 12.147567 27 6 0 0.700309 6.918352 13.391493 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732251 9.179787 12.523069 30 6 0 1.099791 8.692672 11.283588 31 6 0 0.149370 8.788415 14.867563 32 1 0 4.989786 8.118156 0.467344 33 1 0 4.646970 5.111123 3.311736 34 1 0 1.269193 6.266406 3.229061 35 1 0 -0.182932 9.937137 1.649702 36 1 0 2.643805 8.886337 6.628801 37 1 0 1.608233 4.622607 9.985543 38 1 0 1.201754 5.377085 12.017792 39 1 0 0.545711 6.235933 14.214097 40 1 0 0.599889 10.240732 12.676268 41 1 0 1.258054 9.368506 10.456530 42 1 0 4.749551 8.536196 5.018571 43 1 0 5.061616 6.838368 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178491 5.414289 4.155181 4.674315 7 N 6.501543 5.208720 3.440292 4.008272 4.628292 8 N 5.331054 5.307459 3.603093 2.867535 3.621907 9 N 2.596334 7.620942 4.733369 4.191211 4.231712 10 N 9.325027 14.566545 11.557792 11.686986 11.588167 11 C 7.252866 5.104798 4.637789 4.573453 5.105908 12 C 5.602190 5.277079 4.837831 3.007692 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776588 2.478974 17 C 6.305837 1.345320 4.085901 4.159301 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807577 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964467 23 C 1.685121 8.373764 6.586203 4.421195 4.343520 24 C 2.555758 8.514424 6.054426 4.884879 4.846671 25 C 3.984066 9.734892 7.056298 6.340606 6.278205 26 C 4.669519 10.803795 8.406157 7.283019 7.187353 27 C 6.044476 11.975364 9.418766 8.619476 8.515888 28 C 6.747293 12.183397 9.274125 9.108668 9.022127 29 C 6.300291 11.252800 8.073995 8.381675 8.323716 30 C 4.995342 10.001179 6.874167 7.001872 6.960198 31 C 8.169613 13.489640 10.517253 10.531444 10.437391 32 H 8.280940 5.347734 5.182919 5.584501 6.052029 33 H 5.068597 5.662884 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649909 5.191853 5.069032 38 H 4.378089 10.835404 8.786181 7.124109 7.015248 39 H 6.728628 12.826738 10.440966 9.400148 9.280532 40 H 7.132649 11.610320 8.207760 9.011880 8.966812 41 H 4.947326 9.335815 5.936809 6.572642 6.563633 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584632 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248752 3.177075 2.852587 4.620137 12.010650 16 C 4.125923 3.704906 3.434648 5.553263 12.861415 17 C 4.734512 4.266389 4.385356 6.594225 13.649165 18 C 5.438494 4.452885 4.868294 6.833473 13.621776 19 C 5.489444 3.987369 4.445072 6.121519 12.858654 20 C 4.917707 3.302699 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299951 10.457683 9.470559 3.707679 4.818551 27 C 12.611913 11.669989 10.732535 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127149 10.815419 10.104223 4.203852 3.501967 30 C 10.759381 9.499836 8.756147 2.822592 4.820111 31 C 14.395910 13.181446 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313439 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973787 4.108392 3.581974 5.760326 13.091451 35 H 6.242831 5.345092 5.871981 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686678 38 H 11.165191 10.529763 9.450548 4.062802 5.616180 39 H 13.422010 12.580589 11.592796 5.805941 3.478751 40 H 12.606891 11.147347 10.546487 4.840099 3.483368 41 H 10.142614 8.740630 8.105195 2.458458 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064484 3.705583 3.552965 2.559184 1.394264 17 C 4.459352 4.652163 4.681713 3.823938 2.389019 18 C 4.824327 5.420014 5.066139 4.350311 2.790081 19 C 4.698575 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417961 22 C 6.775965 5.524659 3.588276 2.558660 3.596282 23 C 8.813088 7.231808 5.651255 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461002 10.047412 8.136054 7.274066 8.207310 27 C 12.716313 11.365981 9.369619 8.529810 9.398747 28 C 12.955046 11.788191 9.628093 8.811059 9.549139 29 C 11.975873 10.968654 8.711515 7.909245 8.541213 30 C 10.638034 9.598375 7.372901 6.539488 7.214832 31 C 14.323210 13.195161 10.999329 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266345 3.489342 3.786314 2.786846 2.173320 35 H 5.591687 6.363423 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656446 7.964419 6.560899 5.662737 6.774210 38 H 11.453025 9.893876 8.174708 7.318415 8.343834 39 H 13.594582 12.159143 10.247209 9.414886 10.327654 40 H 12.347321 11.495644 9.162512 8.401537 8.912018 41 H 9.913362 9.037580 6.737328 5.927987 6.480436 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406803 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817183 8.813712 9.057129 8.390308 7.384472 26 C 8.932696 9.965341 10.302355 9.705139 8.691421 27 C 10.153943 11.123631 11.369524 10.729154 9.772016 28 C 10.391220 11.259809 11.335119 10.601963 9.725826 29 C 9.455900 10.260487 10.221263 9.417120 8.582260 30 C 8.134821 8.996833 9.025941 8.239242 7.335580 31 C 11.748575 12.569064 12.582934 11.830870 11.007347 32 H 4.706574 4.813957 5.007573 4.962010 4.780690 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857246 4.845082 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761681 7.655359 38 H 8.973316 10.074162 10.549259 10.039883 8.983867 39 H 11.031516 12.025121 12.331274 11.733336 10.765470 40 H 9.872038 10.579098 10.399835 9.532346 8.788149 41 H 7.472496 8.266538 8.182465 7.322481 6.456847 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395573 5.620641 6.103747 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500890 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153502 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753983 34 H 3.869496 4.581444 6.217316 6.556874 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192237 4.832313 2.704944 2.735571 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933628 6.173890 5.897972 4.612335 3.394989 41 H 4.460967 3.762816 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901558 7.094181 43 H 2.826470 3.561694 5.291477 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434491 13.670142 13.854999 12.829426 11.508834 33 H 9.625366 10.974685 11.514451 10.804059 9.431881 34 H 8.922482 10.199201 10.576860 9.754726 8.413731 35 H 11.135143 12.155774 12.068023 10.938064 9.798256 36 H 6.238317 7.306446 7.293368 6.203430 4.908006 37 H 2.876397 4.206575 5.251150 5.289071 4.302193 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292276 9.440319 9.551290 8.536416 7.252287 43 H 7.806073 9.058907 9.422072 8.615475 7.289893 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989877 3.570840 0.000000 35 H 13.271843 5.609249 7.027142 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821172 37 H 6.581517 10.688774 7.349304 6.961830 10.046827 38 H 4.567918 12.460960 9.366732 8.833869 11.410904 39 H 2.664446 14.569345 11.702436 11.008877 13.118455 40 H 2.667201 13.146649 11.418678 10.270977 11.058487 41 H 4.585073 10.736528 8.980988 7.865079 8.942035 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432927 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590569 2.205561 0.000000 39 H 8.304419 4.648919 2.447809 0.000000 40 H 6.525630 6.310316 4.944784 4.290253 0.000000 41 H 4.099305 4.782052 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459076 10.369243 8.874991 43 H 3.380085 6.114650 7.755270 9.875809 9.147345 41 42 43 41 H 0.000000 42 H 6.515727 0.000000 43 H 6.776027 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051590206 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 = 2822.8699413483 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1753. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3181 1048. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1753. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1928 1813. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000489 -0.000000122 -0.000000286 2 9 -0.000001645 0.000001445 0.000000649 3 9 0.000000285 -0.000000017 0.000000088 4 8 -0.000001075 0.000000054 -0.000000390 5 1 -0.000001181 0.000000325 -0.000000130 6 7 -0.000002001 -0.000000237 -0.000000921 7 7 -0.000001019 -0.000000344 -0.000000666 8 7 -0.000001101 -0.000000402 -0.000000778 9 7 0.000000566 -0.000000144 0.000000106 10 7 0.000003101 -0.000000321 0.000000845 11 6 -0.000001577 -0.000000269 -0.000000763 12 6 -0.000001679 -0.000000371 -0.000000938 13 6 -0.000000615 -0.000000506 -0.000000689 14 6 -0.000000624 -0.000000072 -0.000000304 15 6 -0.000000635 0.000000328 0.000000065 16 6 -0.000001090 0.000000734 0.000000258 17 6 -0.000001132 0.000001155 0.000000533 18 6 -0.000000709 0.000001080 0.000000690 19 6 -0.000000267 0.000000758 0.000000480 20 6 -0.000000221 0.000000281 0.000000244 21 6 -0.000000042 -0.000000082 -0.000000078 22 6 0.000000020 -0.000000137 -0.000000096 23 6 -0.000000003 -0.000000187 -0.000000138 24 6 0.000000600 -0.000000167 0.000000025 25 6 0.000001087 -0.000000217 0.000000219 26 6 0.000001107 -0.000000271 0.000000189 27 6 0.000001614 -0.000000317 0.000000320 28 6 0.000002130 -0.000000256 0.000000571 29 6 0.000002152 -0.000000201 0.000000600 30 6 0.000001619 -0.000000159 0.000000434 31 6 0.000002686 -0.000000282 0.000000732 32 1 -0.000001665 -0.000000162 -0.000000739 33 1 -0.000001847 -0.000000395 -0.000001017 34 1 -0.000001488 0.000000744 0.000000091 35 1 -0.000000697 0.000001415 0.000000967 36 1 0.000000348 -0.000000132 0.000000018 37 1 -0.000000113 -0.000000177 -0.000000208 38 1 0.000000709 -0.000000292 0.000000009 39 1 0.000001628 -0.000000345 0.000000298 40 1 0.000002538 -0.000000170 0.000000770 41 1 0.000001619 -0.000000128 0.000000478 42 1 -0.000000229 -0.000000639 -0.000000624 43 1 -0.000000664 -0.000000798 -0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003101 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000016 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 89 DE= -2.27D-11 DEPred=-4.27D-12 R= 5.32D+00 Trust test= 5.32D+00 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00504 0.00595 0.00738 0.01138 Eigenvalues --- 0.01209 0.01291 0.01528 0.01627 0.01842 Eigenvalues --- 0.01857 0.01884 0.01935 0.02075 0.02119 Eigenvalues --- 0.02120 0.02148 0.02183 0.02188 0.02223 Eigenvalues --- 0.02229 0.02237 0.02254 0.02260 0.02289 Eigenvalues --- 0.02319 0.02362 0.02460 0.02494 0.02523 Eigenvalues --- 0.02620 0.03473 0.03779 0.04724 0.05351 Eigenvalues --- 0.05576 0.06440 0.06897 0.07039 0.07578 Eigenvalues --- 0.07899 0.08202 0.09298 0.12261 0.12829 Eigenvalues --- 0.15468 0.15780 0.15913 0.15973 0.15999 Eigenvalues --- 0.16003 0.16004 0.16016 0.16141 0.16159 Eigenvalues --- 0.16311 0.17591 0.19754 0.21681 0.22060 Eigenvalues --- 0.22638 0.23005 0.23474 0.23617 0.23696 Eigenvalues --- 0.23968 0.24379 0.24783 0.24889 0.24983 Eigenvalues --- 0.25311 0.25515 0.25852 0.26172 0.26923 Eigenvalues --- 0.28292 0.29669 0.32816 0.33763 0.34850 Eigenvalues --- 0.34906 0.35425 0.35506 0.35805 0.35867 Eigenvalues --- 0.35878 0.35919 0.35955 0.36114 0.36248 Eigenvalues --- 0.36356 0.36463 0.36981 0.38461 0.40851 Eigenvalues --- 0.41176 0.41500 0.42202 0.42488 0.42982 Eigenvalues --- 0.43766 0.45132 0.45280 0.46236 0.46583 Eigenvalues --- 0.46779 0.47256 0.47389 0.48040 0.49964 Eigenvalues --- 0.50521 0.52228 0.52434 0.52747 0.53569 Eigenvalues --- 0.53839 0.54727 0.55652 0.56827 0.57042 Eigenvalues --- 0.60983 0.67237 1.28848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-5.64524853D-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= 9.96709187D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 -0.00000 0.00000 -0.00000 -0.00000 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0.83854 D26 0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 0.00000 0.00000 -2.93627 D33 -2.99295 -0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 -0.00000 0.00000 0.00000 0.00000 -0.89022 D37 -2.98596 0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 -0.00000 0.00000 -0.00000 -0.00000 1.03035 D45 0.09162 -0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 0.00000 0.00000 -3.03115 D47 -1.97014 -0.00000 0.00000 -0.00000 -0.00000 -1.97014 D48 1.19028 -0.00000 0.00000 0.00000 0.00000 1.19028 D49 2.21914 -0.00000 0.00000 -0.00000 -0.00000 2.21914 D50 -0.90362 -0.00000 0.00000 0.00000 0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D53 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 0.00000 0.00000 3.04243 D55 0.04918 0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 -0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 0.00000 0.00000 0.00000 0.00000 -0.06331 D61 0.06371 0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 -0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00001 -0.00001 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07503 -0.00000 0.00000 -0.00005 -0.00005 -3.07508 D80 0.06711 -0.00000 0.00000 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-0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.302352D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233489 5.334818 7.763218 2 9 0 -0.209881 7.357438 1.458848 3 9 0 3.035377 10.100014 4.839440 4 8 0 2.786687 5.893094 5.091418 5 1 0 1.841228 5.708164 5.039603 6 7 0 4.846993 6.242499 1.499958 7 7 0 4.806157 8.242560 2.548193 8 7 0 4.711676 7.233170 3.441761 9 7 0 1.918375 7.707936 8.768187 10 7 0 -0.159770 9.190525 15.909505 11 6 0 4.889048 7.595876 1.403997 12 6 0 4.725138 6.052929 2.797279 13 6 0 4.466993 7.506999 4.832558 14 6 0 2.978498 7.285977 5.179772 15 6 0 2.077010 8.054421 4.163792 16 6 0 1.283489 7.344917 3.263292 17 6 0 0.549881 8.050006 2.326601 18 6 0 0.525033 9.443444 2.307307 19 6 0 1.348602 10.127427 3.174046 20 6 0 2.124179 9.440045 4.058438 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252300 7.097362 7.625953 23 6 0 1.777293 5.495467 9.377440 24 6 0 1.657977 6.836583 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068339 6.441360 12.147554 27 6 0 0.700253 6.918349 13.391479 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732307 9.179792 12.523082 30 6 0 1.099848 8.692676 11.283602 31 6 0 0.149368 8.788418 14.867561 32 1 0 4.989775 8.118168 0.467341 33 1 0 4.646988 5.111135 3.311737 34 1 0 1.269201 6.266393 3.229063 35 1 0 -0.182951 9.937111 1.649701 36 1 0 2.643797 8.886339 6.628800 37 1 0 1.608257 4.622605 9.985547 38 1 0 1.201651 5.377076 12.017768 39 1 0 0.545609 6.235926 14.214072 40 1 0 0.599989 10.240741 12.676292 41 1 0 1.258155 9.368514 10.456555 42 1 0 4.749544 8.536211 5.018568 43 1 0 5.061621 6.838385 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414288 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008272 4.628292 8 N 5.331055 5.307459 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325028 14.566544 11.557788 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669308 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085900 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170585 2.856519 2.964466 23 C 1.685121 8.373762 6.586203 4.421195 4.343518 24 C 2.555758 8.514423 6.054425 4.884880 4.846670 25 C 3.984066 9.734890 7.056297 6.340606 6.278204 26 C 4.669519 10.803771 8.406159 7.283019 7.187343 27 C 6.044477 11.975343 9.418766 8.619476 8.515879 28 C 6.747294 12.183396 9.274122 9.108669 9.022126 29 C 6.300292 11.252820 8.073988 8.381676 8.323723 30 C 4.995343 10.001202 6.874161 7.001873 6.960206 31 C 8.169615 13.489639 10.517250 10.531445 10.437390 32 H 8.280940 5.347731 5.182918 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348769 34 H 4.728239 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368008 3.642864 37 H 2.415969 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835362 8.786187 7.124110 7.015231 39 H 6.728629 12.826702 10.440969 9.400147 9.280519 40 H 7.132650 11.610356 8.207750 9.011881 8.966825 41 H 4.947327 9.335860 5.936799 6.572644 6.563650 42 H 4.910453 6.217477 2.327217 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033137 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441607 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852586 4.620137 12.010648 16 C 4.125922 3.704904 3.434648 5.553263 12.861414 17 C 4.734511 4.266387 4.385355 6.594225 13.649163 18 C 5.438493 4.452883 4.868293 6.833473 13.621773 19 C 5.489443 3.987368 4.445072 6.121518 12.858650 20 C 4.917706 3.302698 3.456259 5.022378 12.071721 21 C 5.696988 4.538539 3.751297 2.372850 9.903988 22 C 6.707536 5.798043 4.855352 1.337537 8.877874 23 C 8.487393 7.959845 6.845619 2.299155 7.750713 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299959 10.457692 9.470570 3.707681 4.818551 27 C 12.611919 11.669997 10.732545 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127143 10.815408 10.104212 4.203850 3.501968 30 C 10.759375 9.499825 8.756136 2.822589 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581974 5.760326 13.091451 35 H 6.242830 5.345090 5.871980 7.749686 14.279353 36 H 6.176486 4.662788 4.143224 2.547910 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686683 38 H 11.165205 10.529782 9.450570 4.062805 5.616180 39 H 13.422021 12.580603 11.592812 5.805942 3.478751 40 H 12.606880 11.147329 10.546470 4.840096 3.483368 41 H 10.142601 8.740610 8.105173 2.458454 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964196 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813089 7.231809 5.651257 4.719029 5.815514 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002074 26 C 11.461010 10.047422 8.136068 7.274068 8.207303 27 C 12.716319 11.365990 9.369630 8.529812 9.398740 28 C 12.955045 11.788191 9.628092 8.811058 9.549137 29 C 11.975865 10.968646 8.711503 7.909242 8.541218 30 C 10.638026 9.598367 7.372887 6.539485 7.214839 31 C 14.323208 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075989 2.843494 3.317130 3.999215 34 H 4.266343 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662629 37 H 9.656445 7.964419 6.560899 5.662737 6.774210 38 H 11.453040 9.893895 8.174735 7.318421 8.343822 39 H 13.594593 12.159157 10.247228 9.414889 10.327644 40 H 12.347307 11.495630 9.162491 8.401533 8.912027 41 H 9.913346 9.037564 6.737301 5.927983 6.480449 42 H 3.737488 3.331877 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475790 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599114 8.193989 7.753769 6.631124 24 C 6.516883 7.602628 7.966542 7.359497 6.275646 25 C 7.817182 8.813711 9.057128 8.390306 7.384470 26 C 8.932682 9.965322 10.302337 9.705126 8.691415 27 C 10.153930 11.123613 11.369506 10.729142 9.772009 28 C 10.391219 11.259808 11.335116 10.601961 9.725824 29 C 9.455912 10.260502 10.221278 9.417128 8.582262 30 C 8.134835 8.996852 9.025958 8.239252 7.335584 31 C 11.748574 12.569063 12.582931 11.830867 11.007344 32 H 4.706571 4.813954 5.007570 4.962008 4.780688 33 H 4.037976 5.137484 6.063687 6.005123 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259832 8.457345 9.130675 8.761680 7.655359 38 H 8.973291 10.074129 10.549228 10.039864 8.983858 39 H 11.031496 12.025093 12.331246 11.733318 10.765461 40 H 9.872058 10.579127 10.399862 9.532363 8.788155 41 H 7.472524 8.266575 8.182501 7.322504 6.456857 42 H 4.063707 5.012011 5.101030 4.183377 2.937909 43 H 4.395573 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011415 4.719849 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202868 4.253500 2.785637 29 C 6.454685 5.534326 4.955937 3.747019 2.414340 30 C 5.092269 4.153500 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319031 6.721280 7.304545 8.753985 34 H 3.869497 4.581445 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126265 8.866190 9.894420 36 H 1.080597 2.085192 4.450154 3.861634 4.914792 37 H 4.829346 3.479496 1.077151 2.227080 2.930858 38 H 6.192243 4.832317 2.704943 2.735573 2.158525 39 H 8.138345 6.859896 5.045625 4.640086 3.394282 40 H 6.933623 6.173887 5.897974 4.612335 3.394990 41 H 4.460960 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482146 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434497 13.670147 13.854998 12.829418 11.508826 33 H 9.625377 10.974695 11.514453 10.804053 9.431874 34 H 8.922468 10.199188 10.576860 9.754739 8.413746 35 H 11.135120 12.155753 12.068020 10.938082 9.798277 36 H 6.238320 7.306448 7.293366 6.203424 4.908000 37 H 2.876397 4.206577 5.251154 5.289076 4.302198 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292292 9.440332 9.551288 8.536399 7.252269 43 H 7.806094 9.058925 9.422073 8.615458 7.289873 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961157 4.989875 3.570840 0.000000 35 H 13.271841 5.609245 7.027142 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506866 5.821172 37 H 6.581521 10.688773 7.349305 6.961829 10.046827 38 H 4.567918 12.460973 9.366752 8.833843 11.410866 39 H 2.664446 14.569353 11.702451 11.008856 13.118421 40 H 2.667201 13.146636 11.418666 10.270999 11.058521 41 H 4.585073 10.736515 8.980973 7.865107 8.942078 42 H 10.873265 4.576695 3.828176 4.524068 6.135251 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590576 2.205557 0.000000 39 H 8.304423 4.648919 2.447808 0.000000 40 H 6.525620 6.310322 4.944784 4.290253 0.000000 41 H 4.099293 4.782057 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459106 10.369265 8.874963 43 H 3.380085 6.114650 7.755309 9.875838 9.147315 41 42 43 41 H 0.000000 42 H 6.515691 0.000000 43 H 6.775989 1.779838 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): 0.3357449 0.0584791 0.0557241 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 2822.9052134381 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 = 2822.8699957643 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3190. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2691 2464. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3190. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2908 1783. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000542 -0.000000164 -0.000000339 2 9 -0.000001620 0.000001477 0.000000673 3 9 0.000000229 -0.000000030 0.000000049 4 8 -0.000001107 -0.000000014 -0.000000380 5 1 -0.000001137 0.000000339 -0.000000135 6 7 -0.000002029 -0.000000267 -0.000000900 7 7 -0.000001078 -0.000000345 -0.000000681 8 7 -0.000001098 -0.000000438 -0.000000727 9 7 0.000000560 -0.000000156 0.000000078 10 7 0.000003097 -0.000000309 0.000000871 11 6 -0.000001510 -0.000000242 -0.000000765 12 6 -0.000001687 -0.000000355 -0.000000981 13 6 -0.000000606 -0.000000514 -0.000000685 14 6 -0.000000529 -0.000000100 -0.000000227 15 6 -0.000000657 0.000000452 0.000000063 16 6 -0.000001161 0.000000715 0.000000203 17 6 -0.000001182 0.000001010 0.000000473 18 6 -0.000000684 0.000001143 0.000000697 19 6 -0.000000155 0.000000680 0.000000610 20 6 -0.000000212 0.000000404 0.000000193 21 6 -0.000000050 -0.000000123 -0.000000081 22 6 0.000000077 -0.000000058 -0.000000086 23 6 0.000000022 -0.000000141 -0.000000097 24 6 0.000000523 -0.000000184 0.000000024 25 6 0.000001113 -0.000000218 0.000000241 26 6 0.000001117 -0.000000260 0.000000169 27 6 0.000001647 -0.000000303 0.000000337 28 6 0.000002135 -0.000000253 0.000000552 29 6 0.000002121 -0.000000207 0.000000579 30 6 0.000001610 -0.000000168 0.000000455 31 6 0.000002683 -0.000000300 0.000000706 32 1 -0.000001665 -0.000000163 -0.000000738 33 1 -0.000001860 -0.000000389 -0.000001005 34 1 -0.000001487 0.000000749 0.000000099 35 1 -0.000000731 0.000001424 0.000000940 36 1 0.000000363 -0.000000130 0.000000012 37 1 -0.000000110 -0.000000190 -0.000000193 38 1 0.000000735 -0.000000300 0.000000006 39 1 0.000001640 -0.000000341 0.000000300 40 1 0.000002526 -0.000000183 0.000000767 41 1 0.000001595 -0.000000132 0.000000470 42 1 -0.000000221 -0.000000639 -0.000000622 43 1 -0.000000675 -0.000000781 -0.000000925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003097 RMS 0.000000888 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 0.000000020 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 90 DE= 2.14D-11 DEPred=-6.30D-12 R=-3.39D+00 Trust test=-3.39D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00101 0.00502 0.00592 0.00741 0.01136 Eigenvalues --- 0.01206 0.01287 0.01530 0.01626 0.01842 Eigenvalues --- 0.01864 0.01890 0.01929 0.02076 0.02119 Eigenvalues --- 0.02121 0.02152 0.02183 0.02188 0.02223 Eigenvalues --- 0.02229 0.02238 0.02254 0.02260 0.02293 Eigenvalues --- 0.02321 0.02362 0.02460 0.02494 0.02523 Eigenvalues --- 0.02621 0.03474 0.03777 0.04745 0.05352 Eigenvalues --- 0.05576 0.06442 0.06902 0.07048 0.07577 Eigenvalues --- 0.07904 0.08206 0.09299 0.12265 0.12830 Eigenvalues --- 0.15471 0.15787 0.15913 0.15972 0.15999 Eigenvalues --- 0.16003 0.16004 0.16016 0.16141 0.16160 Eigenvalues --- 0.16313 0.17595 0.19745 0.21676 0.22060 Eigenvalues --- 0.22652 0.23005 0.23467 0.23620 0.23706 Eigenvalues --- 0.23968 0.24380 0.24795 0.24890 0.24981 Eigenvalues --- 0.25310 0.25520 0.25853 0.26171 0.26934 Eigenvalues --- 0.28304 0.29661 0.32822 0.33784 0.34856 Eigenvalues --- 0.34904 0.35422 0.35509 0.35805 0.35867 Eigenvalues --- 0.35878 0.35918 0.35955 0.36114 0.36249 Eigenvalues --- 0.36356 0.36465 0.36977 0.38476 0.40855 Eigenvalues --- 0.41168 0.41482 0.42203 0.42489 0.42982 Eigenvalues --- 0.43767 0.45129 0.45273 0.46236 0.46575 Eigenvalues --- 0.46780 0.47256 0.47392 0.48053 0.49965 Eigenvalues --- 0.50525 0.52216 0.52445 0.52747 0.53576 Eigenvalues --- 0.53840 0.54723 0.55640 0.56841 0.57043 Eigenvalues --- 0.60990 0.67264 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-7.77450667D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00768603D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00001 0.00001 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07508 0.00000 0.00000 0.00006 0.00006 -3.07502 D80 0.06706 0.00000 0.00000 0.00006 0.00006 0.06712 D81 0.07810 0.00000 0.00000 0.00006 0.00006 0.07816 D82 -3.06294 0.00000 0.00000 0.00006 0.00006 -3.06288 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00001 0.00001 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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 0.000035 0.000004 NO Predicted change in Energy=-7.728834D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233470 5.334818 7.763214 2 9 0 -0.209881 7.357466 1.458846 3 9 0 3.035398 10.100011 4.839443 4 8 0 2.786674 5.893093 5.091416 5 1 0 1.841214 5.708170 5.039598 6 7 0 4.846987 6.242486 1.499958 7 7 0 4.806166 8.242546 2.548196 8 7 0 4.711675 7.233156 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159766 9.190522 15.909507 11 6 0 4.889054 7.595863 1.403999 12 6 0 4.725128 6.052916 2.797279 13 6 0 4.466993 7.506986 4.832559 14 6 0 2.978496 7.285975 5.179771 15 6 0 2.077014 8.054427 4.163792 16 6 0 1.283489 7.344931 3.263291 17 6 0 0.549887 8.050026 2.326601 18 6 0 0.525049 9.443465 2.307309 19 6 0 1.348623 10.127441 3.174049 20 6 0 2.124195 9.440051 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252294 7.097362 7.625952 23 6 0 1.777277 5.495467 9.377436 24 6 0 1.657971 6.836585 9.749516 25 6 0 1.270648 7.320233 11.080424 26 6 0 1.068399 6.441365 12.147568 27 6 0 0.700315 6.918352 13.391495 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732246 9.179786 12.523067 30 6 0 1.099786 8.692671 11.283586 31 6 0 0.149371 8.788415 14.867563 32 1 0 4.989787 8.118155 0.467344 33 1 0 4.646969 5.111122 3.311736 34 1 0 1.269192 6.266407 3.229061 35 1 0 -0.182931 9.937139 1.649703 36 1 0 2.643806 8.886337 6.628801 37 1 0 1.608230 4.622607 9.985542 38 1 0 1.201763 5.377086 12.017795 39 1 0 0.545720 6.235933 14.214100 40 1 0 0.599880 10.240731 12.676266 41 1 0 1.258045 9.368506 10.456528 42 1 0 4.749552 8.536195 5.018571 43 1 0 5.061616 6.838366 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221791 0.000000 5 H 2.776930 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178492 5.414288 4.155181 4.674315 7 N 6.501543 5.208721 3.440292 4.008272 4.628292 8 N 5.331054 5.307459 3.603093 2.867535 3.621907 9 N 2.596334 7.620941 4.733369 4.191211 4.231712 10 N 9.325027 14.566545 11.557792 11.686986 11.588167 11 C 7.252866 5.104799 4.637789 4.573453 5.105908 12 C 5.602190 5.277079 4.837830 3.007692 3.669306 13 C 4.277345 5.768661 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515464 16 C 5.019196 2.342292 3.625453 2.776588 2.478974 17 C 6.305837 1.345320 4.085901 4.159301 3.809485 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807577 2.859252 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964467 23 C 1.685121 8.373763 6.586203 4.421195 4.343520 24 C 2.555758 8.514423 6.054426 4.884879 4.846671 25 C 3.984066 9.734892 7.056298 6.340606 6.278205 26 C 4.669518 10.803797 8.406156 7.283019 7.187354 27 C 6.044476 11.975366 9.418766 8.619476 8.515889 28 C 6.747293 12.183396 9.274125 9.108668 9.022127 29 C 6.300291 11.252798 8.073995 8.381675 8.323715 30 C 4.995342 10.001176 6.874167 7.001872 6.960197 31 C 8.169613 13.489640 10.517253 10.531444 10.437391 32 H 8.280940 5.347735 5.182919 5.584501 6.052029 33 H 5.068597 5.662884 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024672 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642865 37 H 2.415970 9.137261 7.649909 5.191853 5.069033 38 H 4.378089 10.835407 8.786180 7.124109 7.015250 39 H 6.728628 12.826740 10.440966 9.400148 9.280534 40 H 7.132649 11.610316 8.207761 9.011880 8.966812 41 H 4.947326 9.335811 5.936810 6.572642 6.563632 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633476 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584632 2.423717 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248752 3.177075 2.852587 4.620137 12.010650 16 C 4.125924 3.704906 3.434648 5.553262 12.861415 17 C 4.734513 4.266390 4.385356 6.594225 13.649165 18 C 5.438495 4.452886 4.868294 6.833472 13.621775 19 C 5.489444 3.987370 4.445073 6.121518 12.858653 20 C 4.917707 3.302699 3.456259 5.022378 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299156 7.750710 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299951 10.457682 9.470558 3.707679 4.818551 27 C 12.611912 11.669988 10.732534 4.845832 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127150 10.815420 10.104224 4.203852 3.501967 30 C 10.759382 9.499837 8.756148 2.822592 4.820111 31 C 14.395910 13.181446 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313439 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973787 4.108393 3.581974 5.760326 13.091451 35 H 6.242832 5.345093 5.871981 7.749685 14.279355 36 H 6.176486 4.662789 4.143224 2.547911 9.699694 37 H 9.225979 8.868195 7.698532 3.331277 7.686678 38 H 11.165190 10.529762 9.450546 4.062801 5.616181 39 H 13.422009 12.580588 11.592795 5.805941 3.478751 40 H 12.606893 11.147349 10.546489 4.840099 3.483368 41 H 10.142615 8.740632 8.105197 2.458459 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242962 3.201160 1.544353 0.000000 15 C 3.966650 3.589695 2.541444 1.560577 0.000000 16 C 4.064485 3.705583 3.552966 2.559184 1.394264 17 C 4.459353 4.652164 4.681714 3.823938 2.389019 18 C 4.824328 5.420014 5.066139 4.350311 2.790081 19 C 4.698575 5.305138 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417961 22 C 6.775966 5.524659 3.588276 2.558660 3.596282 23 C 8.813088 7.231808 5.651255 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461002 10.047411 8.136053 7.274066 8.207311 27 C 12.716313 11.365980 9.369618 8.529810 9.398748 28 C 12.955047 11.788191 9.628093 8.811059 9.549139 29 C 11.975874 10.968655 8.711516 7.909245 8.541213 30 C 10.638035 9.598376 7.372902 6.539488 7.214832 31 C 14.323210 13.195161 10.999329 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075989 2.843494 3.317129 3.999214 34 H 4.266346 3.489342 3.786314 2.786846 2.173320 35 H 5.591688 6.363423 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656446 7.964419 6.560900 5.662737 6.774210 38 H 11.453024 9.893875 8.174706 7.318415 8.343834 39 H 13.594581 12.159142 10.247207 9.414885 10.327655 40 H 12.347322 11.495645 9.162514 8.401537 8.912018 41 H 9.913363 9.037582 6.737331 5.927988 6.480434 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647024 6.064284 5.460535 4.269864 23 C 6.406802 7.599115 8.193990 7.753769 6.631124 24 C 6.516884 7.602629 7.966542 7.359498 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384472 26 C 8.932697 9.965343 10.302356 9.705140 8.691422 27 C 10.153944 11.123632 11.369525 10.729154 9.772016 28 C 10.391220 11.259809 11.335118 10.601963 9.725826 29 C 9.455899 10.260485 10.221261 9.417119 8.582259 30 C 8.134820 8.996831 9.025939 8.239241 7.335579 31 C 11.748575 12.569064 12.582934 11.830870 11.007347 32 H 4.706575 4.813958 5.007574 4.962011 4.780690 33 H 4.037976 5.137483 6.063687 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857246 4.845082 3.892705 2.680177 37 H 7.259833 8.457345 9.130675 8.761680 7.655359 38 H 8.973318 10.074165 10.549262 10.039885 8.983868 39 H 11.031518 12.025123 12.331276 11.733337 10.765471 40 H 9.872035 10.579095 10.399832 9.532344 8.788148 41 H 7.472493 8.266534 8.182461 7.322478 6.456846 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395574 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011411 4.719847 3.011787 2.500889 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397390 6.315799 5.202866 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092274 4.153502 3.783453 2.471842 1.397876 31 C 8.775264 7.728058 6.605685 5.681542 4.213698 32 H 6.491697 7.731854 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753983 34 H 3.869496 4.581444 6.217316 6.556874 7.921771 35 H 5.999228 7.050546 9.126266 8.866190 9.894422 36 H 1.080597 2.085192 4.450153 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192237 4.832313 2.704944 2.735571 2.158525 39 H 8.138341 6.859894 5.045625 4.640085 3.394282 40 H 6.933629 6.173890 5.897971 4.612335 3.394989 41 H 4.460968 3.762816 4.053944 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901558 7.094180 43 H 2.826470 3.561694 5.291477 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434491 13.670142 13.855000 12.829427 11.508835 33 H 9.625365 10.974684 11.514451 10.804060 9.431882 34 H 8.922483 10.199202 10.576860 9.754725 8.413729 35 H 11.135144 12.155775 12.068022 10.938061 9.798253 36 H 6.238316 7.306446 7.293368 6.203431 4.908007 37 H 2.876397 4.206575 5.251149 5.289070 4.302193 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292274 9.440317 9.551290 8.536418 7.252289 43 H 7.806071 9.058905 9.422072 8.615477 7.289895 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989878 3.570840 0.000000 35 H 13.271843 5.609250 7.027142 4.251741 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821172 37 H 6.581516 10.688774 7.349304 6.961829 10.046827 38 H 4.567919 12.460959 9.366730 8.833871 11.410906 39 H 2.664446 14.569344 11.702435 11.008879 13.118457 40 H 2.667201 13.146650 11.418679 10.270975 11.058483 41 H 4.585073 10.736530 8.980989 7.865076 8.942031 42 H 10.873267 4.576695 3.828176 4.524068 6.135251 43 H 10.797531 5.146774 2.781332 4.432927 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590568 2.205562 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525630 6.310316 4.944784 4.290253 0.000000 41 H 4.099306 4.782051 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459073 10.369241 8.874994 43 H 3.380085 6.114650 7.755267 9.875807 9.147347 41 42 43 41 H 0.000000 42 H 6.515730 0.000000 43 H 6.776030 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051464802 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 = 2822.8699288087 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 932. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3163 1079. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 932. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2480 1690. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000484 -0.000000124 -0.000000289 2 9 -0.000001649 0.000001444 0.000000651 3 9 0.000000292 -0.000000013 0.000000096 4 8 -0.000001072 0.000000070 -0.000000394 5 1 -0.000001187 0.000000321 -0.000000127 6 7 -0.000002010 -0.000000237 -0.000000915 7 7 -0.000001020 -0.000000337 -0.000000662 8 7 -0.000001099 -0.000000391 -0.000000777 9 7 0.000000562 -0.000000147 0.000000120 10 7 0.000003098 -0.000000322 0.000000841 11 6 -0.000001573 -0.000000280 -0.000000756 12 6 -0.000001674 -0.000000378 -0.000000951 13 6 -0.000000610 -0.000000500 -0.000000702 14 6 -0.000000629 -0.000000085 -0.000000314 15 6 -0.000000639 0.000000330 0.000000056 16 6 -0.000001082 0.000000728 0.000000270 17 6 -0.000001126 0.000001165 0.000000536 18 6 -0.000000713 0.000001075 0.000000687 19 6 -0.000000275 0.000000769 0.000000469 20 6 -0.000000225 0.000000261 0.000000249 21 6 -0.000000044 -0.000000069 -0.000000064 22 6 0.000000014 -0.000000143 -0.000000103 23 6 -0.000000005 -0.000000188 -0.000000131 24 6 0.000000614 -0.000000165 0.000000012 25 6 0.000001081 -0.000000222 0.000000217 26 6 0.000001106 -0.000000269 0.000000195 27 6 0.000001610 -0.000000327 0.000000313 28 6 0.000002125 -0.000000252 0.000000576 29 6 0.000002158 -0.000000203 0.000000595 30 6 0.000001618 -0.000000154 0.000000435 31 6 0.000002693 -0.000000279 0.000000737 32 1 -0.000001666 -0.000000162 -0.000000737 33 1 -0.000001844 -0.000000396 -0.000001021 34 1 -0.000001485 0.000000743 0.000000089 35 1 -0.000000691 0.000001415 0.000000968 36 1 0.000000347 -0.000000135 0.000000016 37 1 -0.000000114 -0.000000173 -0.000000212 38 1 0.000000705 -0.000000290 0.000000010 39 1 0.000001626 -0.000000345 0.000000298 40 1 0.000002539 -0.000000167 0.000000772 41 1 0.000001622 -0.000000129 0.000000480 42 1 -0.000000232 -0.000000640 -0.000000624 43 1 -0.000000665 -0.000000801 -0.000000912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003098 RMS 0.000000888 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 0.000000021 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 91 DE= 3.05D-11 DEPred=-7.73D-12 R=-3.94D+00 Trust test=-3.94D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00504 0.00596 0.00736 0.01138 Eigenvalues --- 0.01209 0.01292 0.01527 0.01627 0.01842 Eigenvalues --- 0.01856 0.01883 0.01936 0.02075 0.02119 Eigenvalues --- 0.02120 0.02147 0.02183 0.02188 0.02223 Eigenvalues --- 0.02229 0.02237 0.02254 0.02260 0.02290 Eigenvalues --- 0.02319 0.02363 0.02460 0.02494 0.02523 Eigenvalues --- 0.02621 0.03475 0.03778 0.04721 0.05351 Eigenvalues --- 0.05576 0.06439 0.06897 0.07040 0.07577 Eigenvalues --- 0.07899 0.08202 0.09298 0.12260 0.12830 Eigenvalues --- 0.15468 0.15775 0.15912 0.15973 0.15999 Eigenvalues --- 0.16003 0.16004 0.16016 0.16141 0.16159 Eigenvalues --- 0.16312 0.17578 0.19752 0.21680 0.22060 Eigenvalues --- 0.22633 0.23005 0.23473 0.23616 0.23693 Eigenvalues --- 0.23968 0.24378 0.24784 0.24888 0.24983 Eigenvalues --- 0.25310 0.25515 0.25852 0.26174 0.26930 Eigenvalues --- 0.28303 0.29675 0.32810 0.33762 0.34849 Eigenvalues --- 0.34906 0.35425 0.35506 0.35804 0.35867 Eigenvalues --- 0.35878 0.35919 0.35955 0.36114 0.36249 Eigenvalues --- 0.36357 0.36463 0.36985 0.38452 0.40849 Eigenvalues --- 0.41176 0.41503 0.42202 0.42488 0.42982 Eigenvalues --- 0.43767 0.45133 0.45282 0.46237 0.46588 Eigenvalues --- 0.46781 0.47256 0.47390 0.48048 0.49968 Eigenvalues --- 0.50529 0.52223 0.52434 0.52747 0.53565 Eigenvalues --- 0.53844 0.54728 0.55651 0.56850 0.57042 Eigenvalues --- 0.60990 0.67236 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-8.97195971D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00008540D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00001 0.00001 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 -0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 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0.06705 D81 0.07816 -0.00000 0.00000 -0.00007 -0.00007 0.07809 D82 -3.06288 -0.00000 0.00000 -0.00007 -0.00007 -3.06295 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00001 -0.00001 0.00894 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00001 -0.00001 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14052 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00001 0.00001 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-9.848288D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233492 5.334818 7.763218 2 9 0 -0.209882 7.357434 1.458849 3 9 0 3.035374 10.100014 4.839440 4 8 0 2.786689 5.893094 5.091418 5 1 0 1.841230 5.708163 5.039604 6 7 0 4.846994 6.242501 1.499958 7 7 0 4.806156 8.242562 2.548193 8 7 0 4.711676 7.233172 3.441761 9 7 0 1.918375 7.707936 8.768187 10 7 0 -0.159770 9.190526 15.909504 11 6 0 4.889047 7.595878 1.403996 12 6 0 4.725139 6.052931 2.797279 13 6 0 4.466993 7.507001 4.832557 14 6 0 2.978498 7.285977 5.179772 15 6 0 2.077009 8.054420 4.163792 16 6 0 1.283489 7.344915 3.263292 17 6 0 0.549880 8.050003 2.326602 18 6 0 0.525030 9.443441 2.307308 19 6 0 1.348598 10.127425 3.174046 20 6 0 2.124177 9.440044 4.058438 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252301 7.097362 7.625954 23 6 0 1.777295 5.495466 9.377440 24 6 0 1.657978 6.836583 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068330 6.441360 12.147552 27 6 0 0.700244 6.918348 13.391477 28 6 0 0.530012 8.292026 13.583790 29 6 0 0.732316 9.179793 12.523084 30 6 0 1.099857 8.692677 11.283604 31 6 0 0.149368 8.788419 14.867561 32 1 0 4.989774 8.118170 0.467341 33 1 0 4.646991 5.111137 3.311737 34 1 0 1.269202 6.266391 3.229064 35 1 0 -0.182955 9.937107 1.649702 36 1 0 2.643796 8.886339 6.628799 37 1 0 1.608260 4.622604 9.985547 38 1 0 1.201635 5.377074 12.017765 39 1 0 0.545593 6.235925 14.214068 40 1 0 0.600004 10.240742 12.676295 41 1 0 1.258171 9.368515 10.456558 42 1 0 4.749543 8.536213 5.018568 43 1 0 5.061622 6.838387 5.451945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847096 5.178491 5.414288 4.155182 4.674316 7 N 6.501543 5.208719 3.440291 4.008272 4.628292 8 N 5.331055 5.307459 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325029 14.566543 11.557787 11.686987 11.588166 11 C 7.252867 5.104797 4.637787 4.573452 5.105908 12 C 5.602192 5.277079 4.837830 3.007693 3.669308 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835112 1.408801 1.950006 15 C 4.514044 3.610039 2.357841 2.456719 2.515464 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305836 1.345320 4.085900 4.159300 3.809485 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753241 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170585 2.856519 2.964466 23 C 1.685121 8.373761 6.586203 4.421195 4.343518 24 C 2.555758 8.514422 6.054425 4.884880 4.846670 25 C 3.984066 9.734890 7.056297 6.340606 6.278204 26 C 4.669520 10.803767 8.406159 7.283019 7.187341 27 C 6.044477 11.975338 9.418767 8.619476 8.515878 28 C 6.747294 12.183395 9.274121 9.108669 9.022127 29 C 6.300292 11.252823 8.073987 8.381676 8.323724 30 C 4.995343 10.001205 6.874160 7.001873 6.960208 31 C 8.169615 13.489638 10.517249 10.531445 10.437390 32 H 8.280940 5.347731 5.182918 5.584500 6.052029 33 H 5.068599 5.662885 5.460776 2.690622 3.348769 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024672 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368008 3.642864 37 H 2.415969 9.137260 7.649908 5.191853 5.069030 38 H 4.378091 10.835354 8.786188 7.124110 7.015229 39 H 6.728629 12.826696 10.440969 9.400147 9.280517 40 H 7.132650 11.610361 8.207749 9.011881 8.966827 41 H 4.947327 9.335867 5.936798 6.572644 6.563653 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949814 6.633475 3.888323 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033138 0.000000 10 N 15.536846 14.285786 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441607 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423717 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852586 4.620137 12.010648 16 C 4.125922 3.704904 3.434648 5.553263 12.861413 17 C 4.734511 4.266388 4.385355 6.594225 13.649162 18 C 5.438493 4.452884 4.868294 6.833472 13.621772 19 C 5.489443 3.987368 4.445072 6.121518 12.858649 20 C 4.917706 3.302697 3.456259 5.022378 12.071721 21 C 5.696988 4.538539 3.751297 2.372850 9.903988 22 C 6.707536 5.798043 4.855352 1.337537 8.877873 23 C 8.487393 7.959846 6.845619 2.299155 7.750713 24 C 8.864423 7.984164 7.019271 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299960 10.457693 9.470572 3.707681 4.818551 27 C 12.611920 11.669998 10.732546 4.845833 3.498983 28 C 12.994456 11.835212 11.021264 5.045667 2.586899 29 C 12.127142 10.815406 10.104211 4.203850 3.501968 30 C 10.759374 9.499824 8.756135 2.822589 4.820111 31 C 14.395909 13.181443 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860351 16.313435 33 H 2.145351 3.227097 2.126999 6.630351 14.087232 34 H 3.973786 4.108391 3.581974 5.760326 13.091451 35 H 6.242830 5.345091 5.871981 7.749685 14.279351 36 H 6.176486 4.662788 4.143224 2.547910 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686684 38 H 11.165208 10.529785 9.450573 4.062806 5.616180 39 H 13.422022 12.580605 11.592815 5.805942 3.478751 40 H 12.606878 11.147327 10.546467 4.840095 3.483368 41 H 10.142599 8.740607 8.105170 2.458453 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964196 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681713 3.823938 2.389019 18 C 4.824325 5.420014 5.066139 4.350311 2.790081 19 C 4.698573 5.305138 4.397917 3.841007 2.409882 20 C 4.253412 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596282 23 C 8.813089 7.231810 5.651257 4.719029 5.815513 24 C 8.981318 7.639059 5.702326 4.777898 5.732281 25 C 10.334507 9.063666 7.020493 6.142932 7.002074 26 C 11.461011 10.047424 8.136070 7.274069 8.207302 27 C 12.716320 11.365991 9.369632 8.529812 9.398739 28 C 12.955045 11.788192 9.628092 8.811058 9.549137 29 C 11.975864 10.968645 8.711501 7.909242 8.541219 30 C 10.638025 9.598366 7.372885 6.539485 7.214839 31 C 14.323208 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124717 4.438687 5.190836 4.706593 33 H 3.141975 1.075989 2.843494 3.317130 3.999215 34 H 4.266344 3.489342 3.786314 2.786846 2.173320 35 H 5.591685 6.363423 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184689 2.662629 37 H 9.656445 7.964419 6.560899 5.662736 6.774209 38 H 11.453042 9.893898 8.174739 7.318422 8.343820 39 H 13.594594 12.159159 10.247231 9.414889 10.327642 40 H 12.347304 11.495628 9.162487 8.401532 8.912029 41 H 9.913344 9.037562 6.737296 5.927982 6.480451 42 H 3.737488 3.331877 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647025 6.064284 5.460535 4.269864 23 C 6.406801 7.599113 8.193988 7.753768 6.631123 24 C 6.516883 7.602628 7.966541 7.359496 6.275646 25 C 7.817181 8.813710 9.057127 8.390305 7.384470 26 C 8.932680 9.965318 10.302333 9.705124 8.691414 27 C 10.153928 11.123610 11.369503 10.729139 9.772008 28 C 10.391219 11.259807 11.335115 10.601960 9.725823 29 C 9.455914 10.260504 10.221280 9.417129 8.582263 30 C 8.134837 8.996854 9.025960 8.239253 7.335585 31 C 11.748573 12.569062 12.582930 11.830865 11.007344 32 H 4.706572 4.813955 5.007571 4.962008 4.780688 33 H 4.037976 5.137484 6.063687 6.005123 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259832 8.457344 9.130674 8.761679 7.655358 38 H 8.973287 10.074123 10.549223 10.039860 8.983857 39 H 11.031492 12.025088 12.331241 11.733314 10.765459 40 H 9.872061 10.579131 10.399866 9.532365 8.788156 41 H 7.472528 8.266580 8.182505 7.322507 6.456859 42 H 4.063707 5.012011 5.101030 4.183377 2.937909 43 H 4.395573 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011415 4.719849 3.011788 2.500890 1.397179 27 C 7.205674 5.973457 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202869 4.253500 2.785637 29 C 6.454685 5.534326 4.955938 3.747019 2.414340 30 C 5.092269 4.153500 3.783456 2.471842 1.397876 31 C 8.775262 7.728058 6.605688 5.681543 4.213698 32 H 6.491695 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319031 6.721280 7.304545 8.753986 34 H 3.869497 4.581445 6.217315 6.556873 7.921770 35 H 5.999228 7.050547 9.126264 8.866189 9.894419 36 H 1.080597 2.085192 4.450154 3.861634 4.914792 37 H 4.829346 3.479496 1.077151 2.227080 2.930858 38 H 6.192244 4.832317 2.704943 2.735573 2.158525 39 H 8.138345 6.859896 5.045625 4.640086 3.394282 40 H 6.933622 6.173887 5.897975 4.612335 3.394990 41 H 4.460959 3.762812 4.053948 2.659028 2.141221 42 H 2.691026 3.886511 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291479 5.482146 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434498 13.670147 13.854997 12.829417 11.508825 33 H 9.625379 10.974697 11.514453 10.804052 9.431873 34 H 8.922465 10.199186 10.576860 9.754741 8.413748 35 H 11.135116 12.155748 12.068019 10.938084 9.798279 36 H 6.238321 7.306448 7.293366 6.203423 4.907999 37 H 2.876397 4.206577 5.251155 5.289077 4.302199 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292294 9.440334 9.551288 8.536397 7.252266 43 H 7.806097 9.058928 9.422073 8.615456 7.289870 31 32 33 34 35 31 C 0.000000 32 H 15.206745 0.000000 33 H 12.933989 4.153353 0.000000 34 H 11.961156 4.989875 3.570841 0.000000 35 H 13.271839 5.609246 7.027142 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506866 5.821172 37 H 6.581522 10.688773 7.349305 6.961829 10.046826 38 H 4.567918 12.460975 9.366756 8.833839 11.410859 39 H 2.664446 14.569355 11.702453 11.008853 13.118415 40 H 2.667201 13.146633 11.418665 10.271002 11.058525 41 H 4.585073 10.736512 8.980971 7.865111 8.942084 42 H 10.873265 4.576695 3.828176 4.524068 6.135251 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590578 2.205556 0.000000 39 H 8.304423 4.648919 2.447808 0.000000 40 H 6.525619 6.310323 4.944784 4.290253 0.000000 41 H 4.099292 4.782058 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459111 10.369269 8.874958 43 H 3.380085 6.114650 7.755316 9.875843 9.147311 41 42 43 41 H 0.000000 42 H 6.515685 0.000000 43 H 6.775983 1.779838 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): 0.3357449 0.0584791 0.0557241 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 2822.9052166981 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 = 2822.8699990246 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000060 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 461. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2145 410. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 461. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3169 985. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000551 -0.000000179 -0.000000356 2 9 -0.000001616 0.000001486 0.000000683 3 9 0.000000225 -0.000000024 0.000000051 4 8 -0.000001114 -0.000000017 -0.000000380 5 1 -0.000001130 0.000000340 -0.000000134 6 7 -0.000002045 -0.000000278 -0.000000885 7 7 -0.000001099 -0.000000337 -0.000000681 8 7 -0.000001089 -0.000000435 -0.000000708 9 7 0.000000554 -0.000000161 0.000000082 10 7 0.000003092 -0.000000308 0.000000876 11 6 -0.000001487 -0.000000248 -0.000000756 12 6 -0.000001687 -0.000000357 -0.000001014 13 6 -0.000000595 -0.000000510 -0.000000698 14 6 -0.000000509 -0.000000118 -0.000000218 15 6 -0.000000671 0.000000485 0.000000051 16 6 -0.000001170 0.000000706 0.000000204 17 6 -0.000001189 0.000000984 0.000000457 18 6 -0.000000684 0.000001154 0.000000698 19 6 -0.000000135 0.000000672 0.000000630 20 6 -0.000000218 0.000000409 0.000000180 21 6 -0.000000054 -0.000000121 -0.000000061 22 6 0.000000089 -0.000000038 -0.000000093 23 6 0.000000025 -0.000000131 -0.000000076 24 6 0.000000516 -0.000000187 0.000000005 25 6 0.000001115 -0.000000225 0.000000248 26 6 0.000001118 -0.000000256 0.000000171 27 6 0.000001652 -0.000000306 0.000000334 28 6 0.000002130 -0.000000245 0.000000559 29 6 0.000002118 -0.000000211 0.000000572 30 6 0.000001606 -0.000000160 0.000000463 31 6 0.000002694 -0.000000306 0.000000694 32 1 -0.000001666 -0.000000162 -0.000000735 33 1 -0.000001860 -0.000000387 -0.000001006 34 1 -0.000001483 0.000000751 0.000000100 35 1 -0.000000733 0.000001425 0.000000936 36 1 0.000000365 -0.000000135 0.000000008 37 1 -0.000000110 -0.000000189 -0.000000192 38 1 0.000000738 -0.000000300 0.000000006 39 1 0.000001641 -0.000000339 0.000000299 40 1 0.000002524 -0.000000185 0.000000767 41 1 0.000001592 -0.000000134 0.000000468 42 1 -0.000000222 -0.000000642 -0.000000621 43 1 -0.000000678 -0.000000778 -0.000000926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003092 RMS 0.000000888 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 0.000000026 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 92 DE= -1.41D-11 DEPred=-9.85D-12 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00101 0.00501 0.00592 0.00740 0.01135 Eigenvalues --- 0.01206 0.01287 0.01530 0.01626 0.01842 Eigenvalues --- 0.01865 0.01890 0.01928 0.02077 0.02119 Eigenvalues --- 0.02121 0.02152 0.02183 0.02188 0.02223 Eigenvalues --- 0.02229 0.02238 0.02254 0.02260 0.02295 Eigenvalues --- 0.02321 0.02362 0.02460 0.02494 0.02523 Eigenvalues --- 0.02621 0.03475 0.03777 0.04747 0.05352 Eigenvalues --- 0.05576 0.06441 0.06903 0.07050 0.07575 Eigenvalues --- 0.07905 0.08207 0.09300 0.12266 0.12830 Eigenvalues --- 0.15472 0.15784 0.15913 0.15972 0.15999 Eigenvalues --- 0.16003 0.16004 0.16016 0.16141 0.16160 Eigenvalues --- 0.16313 0.17584 0.19742 0.21673 0.22060 Eigenvalues --- 0.22651 0.23005 0.23465 0.23619 0.23705 Eigenvalues --- 0.23967 0.24379 0.24798 0.24890 0.24981 Eigenvalues --- 0.25309 0.25522 0.25853 0.26172 0.26943 Eigenvalues --- 0.28316 0.29664 0.32817 0.33787 0.34855 Eigenvalues --- 0.34904 0.35421 0.35510 0.35805 0.35867 Eigenvalues --- 0.35878 0.35918 0.35955 0.36113 0.36249 Eigenvalues --- 0.36357 0.36466 0.36980 0.38471 0.40855 Eigenvalues --- 0.41163 0.41480 0.42203 0.42491 0.42982 Eigenvalues --- 0.43768 0.45127 0.45272 0.46237 0.46577 Eigenvalues --- 0.46781 0.47257 0.47393 0.48063 0.49969 Eigenvalues --- 0.50532 0.52210 0.52448 0.52747 0.53572 Eigenvalues --- 0.53844 0.54723 0.55632 0.56865 0.57042 Eigenvalues --- 0.60997 0.67265 1.28841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.30805695D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01450817D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 -0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00001 -0.00001 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 0.00000 0.00000 -0.77749 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 -0.00000 0.00000 -0.00000 -0.00000 0.00376 D9 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 0.00000 0.00000 0.00000 0.00000 -0.01234 D11 3.13179 0.00000 0.00000 0.00000 0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 -0.00000 0.00000 -0.00000 -0.00000 -3.03366 D14 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02373 0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 0.00000 0.00000 0.00000 0.00000 -0.12026 D20 1.74902 0.00000 0.00000 0.00000 0.00000 1.74902 D21 -0.35856 0.00000 0.00000 0.00000 0.00000 -0.35855 D22 -2.45076 -0.00000 0.00000 0.00000 0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D27 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0.00000 0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98141 -0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00001 0.00001 -3.12824 D78 0.00234 0.00000 0.00000 0.00001 0.00001 0.00234 D79 -3.07509 0.00000 0.00000 0.00007 0.00007 -3.07502 D80 0.06705 0.00000 0.00000 0.00007 0.00007 0.06712 D81 0.07809 0.00000 0.00000 0.00008 0.00008 0.07817 D82 -3.06295 0.00000 0.00000 0.00007 0.00007 -3.06288 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00894 0.00000 0.00000 0.00001 0.00001 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00001 0.00001 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00001 -0.00001 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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 0.000044 0.000004 NO Predicted change in Energy=-1.255834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233467 5.334817 7.763213 2 9 0 -0.209881 7.357469 1.458846 3 9 0 3.035400 10.100011 4.839444 4 8 0 2.786673 5.893093 5.091415 5 1 0 1.841212 5.708171 5.039598 6 7 0 4.846987 6.242485 1.499958 7 7 0 4.806167 8.242545 2.548196 8 7 0 4.711675 7.233154 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159765 9.190521 15.909508 11 6 0 4.889055 7.595861 1.403999 12 6 0 4.725127 6.052915 2.797279 13 6 0 4.466993 7.506984 4.832559 14 6 0 2.978496 7.285974 5.179771 15 6 0 2.077015 8.054428 4.163793 16 6 0 1.283488 7.344932 3.263291 17 6 0 0.549887 8.050029 2.326601 18 6 0 0.525051 9.443468 2.307309 19 6 0 1.348626 10.127442 3.174049 20 6 0 2.124197 9.440051 4.058441 21 6 0 2.626816 7.812875 6.505994 22 6 0 2.252293 7.097361 7.625952 23 6 0 1.777275 5.495467 9.377436 24 6 0 1.657970 6.836585 9.749516 25 6 0 1.270648 7.320233 11.080423 26 6 0 1.068406 6.441366 12.147570 27 6 0 0.700322 6.918353 13.391496 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732238 9.179786 12.523065 30 6 0 1.099778 8.692671 11.283584 31 6 0 0.149371 8.788415 14.867563 32 1 0 4.989789 8.118154 0.467344 33 1 0 4.646967 5.111120 3.311736 34 1 0 1.269190 6.266408 3.229061 35 1 0 -0.182929 9.937142 1.649704 36 1 0 2.643807 8.886337 6.628801 37 1 0 1.608227 4.622607 9.985542 38 1 0 1.201777 5.377087 12.017798 39 1 0 0.545734 6.235934 14.214103 40 1 0 0.599867 10.240730 12.676263 41 1 0 1.258032 9.368505 10.456524 42 1 0 4.749553 8.536193 5.018571 43 1 0 5.061615 6.838364 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221791 0.000000 5 H 2.776930 4.443979 4.555700 0.964768 0.000000 6 N 6.847095 5.178493 5.414288 4.155181 4.674315 7 N 6.501543 5.208722 3.440292 4.008272 4.628292 8 N 5.331054 5.307460 3.603093 2.867535 3.621907 9 N 2.596334 7.620941 4.733369 4.191211 4.231712 10 N 9.325027 14.566544 11.557793 11.686987 11.588167 11 C 7.252867 5.104801 4.637788 4.573453 5.105908 12 C 5.602190 5.277080 4.837830 3.007692 3.669306 13 C 4.277345 5.768661 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515464 16 C 5.019196 2.342292 3.625453 2.776588 2.478973 17 C 6.305836 1.345320 4.085901 4.159301 3.809484 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807577 2.859252 2.390011 2.682773 22 C 1.767981 6.645536 4.170586 2.856519 2.964467 23 C 1.685121 8.373763 6.586203 4.421195 4.343521 24 C 2.555758 8.514423 6.054426 4.884879 4.846672 25 C 3.984066 9.734891 7.056298 6.340606 6.278206 26 C 4.669518 10.803800 8.406156 7.283019 7.187355 27 C 6.044476 11.975368 9.418765 8.619476 8.515890 28 C 6.747292 12.183396 9.274125 9.108668 9.022128 29 C 6.300291 11.252794 8.073996 8.381675 8.323715 30 C 4.995342 10.001173 6.874168 7.001872 6.960197 31 C 8.169613 13.489639 10.517254 10.531444 10.437391 32 H 8.280941 5.347737 5.182919 5.584501 6.052029 33 H 5.068597 5.662884 5.460775 2.690620 3.348766 34 H 4.728238 2.551809 4.517670 2.431149 1.979112 35 H 8.024672 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642865 37 H 2.415970 9.137261 7.649909 5.191853 5.069033 38 H 4.378089 10.835412 8.786180 7.124109 7.015253 39 H 6.728628 12.826745 10.440966 9.400148 9.280536 40 H 7.132649 11.610311 8.207762 9.011880 8.966810 41 H 4.947326 9.335804 5.936812 6.572642 6.563630 42 H 4.910454 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633476 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536847 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441610 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584632 2.423717 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248752 3.177075 2.852587 4.620136 12.010650 16 C 4.125924 3.704907 3.434649 5.553262 12.861414 17 C 4.734514 4.266390 4.385356 6.594224 13.649164 18 C 5.438496 4.452886 4.868295 6.833472 13.621775 19 C 5.489445 3.987370 4.445073 6.121518 12.858653 20 C 4.917707 3.302699 3.456259 5.022378 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707537 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299156 7.750710 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299950 10.457680 9.470556 3.707679 4.818551 27 C 12.611911 11.669987 10.732533 4.845832 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127151 10.815421 10.104225 4.203852 3.501967 30 C 10.759383 9.499839 8.756150 2.822592 4.820111 31 C 14.395910 13.181446 12.400903 6.441988 1.158837 32 H 2.145884 2.092639 3.115724 8.860353 16.313439 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973788 4.108393 3.581975 5.760326 13.091451 35 H 6.242833 5.345094 5.871982 7.749684 14.279355 36 H 6.176486 4.662789 4.143224 2.547910 9.699694 37 H 9.225980 8.868195 7.698532 3.331277 7.686677 38 H 11.165188 10.529759 9.450543 4.062801 5.616181 39 H 13.422008 12.580586 11.592793 5.805940 3.478751 40 H 12.606894 11.147351 10.546491 4.840099 3.483368 41 H 10.142617 8.740635 8.105200 2.458459 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964199 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242962 3.201160 1.544353 0.000000 15 C 3.966650 3.589695 2.541444 1.560577 0.000000 16 C 4.064485 3.705584 3.552966 2.559184 1.394264 17 C 4.459354 4.652164 4.681714 3.823938 2.389019 18 C 4.824329 5.420015 5.066139 4.350311 2.790081 19 C 4.698576 5.305138 4.397917 3.841007 2.409882 20 C 4.253415 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506033 1.469752 2.417961 22 C 6.775966 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231808 5.651255 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461001 10.047410 8.136051 7.274065 8.207312 27 C 12.716312 11.365979 9.369616 8.529809 9.398748 28 C 12.955047 11.788191 9.628093 8.811059 9.549139 29 C 11.975875 10.968656 8.711518 7.909245 8.541212 30 C 10.638036 9.598377 7.372904 6.539488 7.214831 31 C 14.323210 13.195161 10.999329 10.203655 10.900700 32 H 1.077153 3.124717 4.438687 5.190837 4.706596 33 H 3.141975 1.075989 2.843494 3.317128 3.999214 34 H 4.266347 3.489343 3.786315 2.786846 2.173320 35 H 5.591689 6.363424 6.136612 5.429979 3.869444 36 H 5.831382 5.200070 2.907422 2.184688 2.662629 37 H 9.656446 7.964419 6.560900 5.662737 6.774210 38 H 11.453022 9.893872 8.174702 7.318414 8.343836 39 H 13.594580 12.159140 10.247205 9.414885 10.327656 40 H 12.347324 11.495647 9.162517 8.401538 8.912016 41 H 9.913365 9.037584 6.737334 5.927989 6.480432 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673029 4.970433 4.253569 2.981752 22 C 4.475789 5.647024 6.064284 5.460535 4.269864 23 C 6.406802 7.599114 8.193989 7.753769 6.631124 24 C 6.516883 7.602629 7.966542 7.359497 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384472 26 C 8.932699 9.965345 10.302358 9.705141 8.691422 27 C 10.153945 11.123634 11.369526 10.729155 9.772017 28 C 10.391219 11.259809 11.335118 10.601963 9.725826 29 C 9.455897 10.260482 10.221259 9.417117 8.582259 30 C 8.134818 8.996828 9.025936 8.239239 7.335579 31 C 11.748574 12.569064 12.582933 11.830869 11.007347 32 H 4.706576 4.813960 5.007576 4.962012 4.780691 33 H 4.037976 5.137484 6.063687 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857246 4.845082 3.892704 2.680177 37 H 7.259832 8.457345 9.130675 8.761680 7.655359 38 H 8.973321 10.074169 10.549265 10.039887 8.983869 39 H 11.031520 12.025126 12.331279 11.733339 10.765472 40 H 9.872032 10.579091 10.399828 9.532342 8.788147 41 H 7.472489 8.266529 8.182456 7.322475 6.456844 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395574 5.620642 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011411 4.719847 3.011787 2.500889 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397390 6.315799 5.202866 4.253500 2.785636 29 C 6.454690 5.534328 4.955935 3.747019 2.414340 30 C 5.092274 4.153502 3.783453 2.471842 1.397876 31 C 8.775264 7.728058 6.605685 5.681542 4.213698 32 H 6.491697 7.731854 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753983 34 H 3.869496 4.581444 6.217316 6.556873 7.921771 35 H 5.999227 7.050546 9.126265 8.866190 9.894421 36 H 1.080597 2.085192 4.450153 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192236 4.832312 2.704944 2.735571 2.158525 39 H 8.138341 6.859893 5.045625 4.640085 3.394282 40 H 6.933630 6.173890 5.897971 4.612335 3.394989 41 H 4.460969 3.762816 4.053944 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901558 7.094180 43 H 2.826470 3.561694 5.291477 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434490 13.670141 13.855000 12.829428 11.508836 33 H 9.625363 10.974683 11.514451 10.804061 9.431883 34 H 8.922485 10.199203 10.576859 9.754723 8.413727 35 H 11.135146 12.155777 12.068021 10.938058 9.798249 36 H 6.238316 7.306445 7.293369 6.203431 4.908008 37 H 2.876397 4.206574 5.251149 5.289070 4.302192 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292272 9.440315 9.551290 8.536420 7.252291 43 H 7.806068 9.058903 9.422072 8.615479 7.289897 31 32 33 34 35 31 C 0.000000 32 H 15.206749 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989879 3.570840 0.000000 35 H 13.271842 5.609252 7.027142 4.251741 0.000000 36 H 8.608659 6.637566 5.409975 4.506865 5.821171 37 H 6.581516 10.688774 7.349304 6.961829 10.046826 38 H 4.567919 12.460957 9.366728 8.833874 11.410910 39 H 2.664446 14.569343 11.702433 11.008882 13.118460 40 H 2.667201 13.146651 11.418681 10.270972 11.058478 41 H 4.585073 10.736531 8.980991 7.865072 8.942024 42 H 10.873267 4.576695 3.828176 4.524069 6.135251 43 H 10.797531 5.146774 2.781332 4.432927 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590567 2.205562 0.000000 39 H 8.304417 4.648919 2.447809 0.000000 40 H 6.525632 6.310315 4.944784 4.290253 0.000000 41 H 4.099308 4.782050 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459068 10.369238 8.874998 43 H 3.380085 6.114651 7.755261 9.875803 9.147351 41 42 43 41 H 0.000000 42 H 6.515734 0.000000 43 H 6.776035 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051331299 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 = 2822.8699154591 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3455 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2429 1998. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 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 -0.000000480 -0.000000128 -0.000000295 2 9 -0.000001652 0.000001445 0.000000656 3 9 0.000000306 -0.000000001 0.000000110 4 8 -0.000001069 0.000000091 -0.000000398 5 1 -0.000001194 0.000000317 -0.000000122 6 7 -0.000002024 -0.000000239 -0.000000904 7 7 -0.000001026 -0.000000328 -0.000000657 8 7 -0.000001092 -0.000000376 -0.000000773 9 7 0.000000556 -0.000000150 0.000000135 10 7 0.000003093 -0.000000325 0.000000836 11 6 -0.000001563 -0.000000296 -0.000000745 12 6 -0.000001667 -0.000000386 -0.000000974 13 6 -0.000000601 -0.000000493 -0.000000719 14 6 -0.000000634 -0.000000102 -0.000000328 15 6 -0.000000648 0.000000331 0.000000043 16 6 -0.000001073 0.000000720 0.000000286 17 6 -0.000001118 0.000001180 0.000000538 18 6 -0.000000719 0.000001069 0.000000685 19 6 -0.000000288 0.000000782 0.000000451 20 6 -0.000000238 0.000000230 0.000000250 21 6 -0.000000047 -0.000000055 -0.000000041 22 6 0.000000011 -0.000000147 -0.000000111 23 6 -0.000000007 -0.000000191 -0.000000117 24 6 0.000000631 -0.000000162 -0.000000011 25 6 0.000001075 -0.000000231 0.000000218 26 6 0.000001104 -0.000000268 0.000000203 27 6 0.000001607 -0.000000343 0.000000302 28 6 0.000002117 -0.000000246 0.000000585 29 6 0.000002166 -0.000000203 0.000000586 30 6 0.000001616 -0.000000144 0.000000437 31 6 0.000002703 -0.000000274 0.000000745 32 1 -0.000001667 -0.000000161 -0.000000733 33 1 -0.000001840 -0.000000396 -0.000001025 34 1 -0.000001481 0.000000744 0.000000088 35 1 -0.000000682 0.000001414 0.000000972 36 1 0.000000346 -0.000000138 0.000000013 37 1 -0.000000114 -0.000000167 -0.000000215 38 1 0.000000702 -0.000000287 0.000000012 39 1 0.000001624 -0.000000345 0.000000299 40 1 0.000002540 -0.000000164 0.000000773 41 1 0.000001626 -0.000000130 0.000000482 42 1 -0.000000236 -0.000000644 -0.000000623 43 1 -0.000000666 -0.000000803 -0.000000911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003093 RMS 0.000000889 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 0.000000027 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 93 DE= 2.18D-11 DEPred=-1.26D-11 R=-1.74D+00 Trust test=-1.74D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00504 0.00596 0.00734 0.01137 Eigenvalues --- 0.01210 0.01293 0.01527 0.01627 0.01842 Eigenvalues --- 0.01855 0.01883 0.01937 0.02074 0.02119 Eigenvalues --- 0.02120 0.02146 0.02183 0.02188 0.02223 Eigenvalues --- 0.02229 0.02237 0.02254 0.02260 0.02291 Eigenvalues --- 0.02320 0.02363 0.02460 0.02494 0.02523 Eigenvalues --- 0.02621 0.03476 0.03778 0.04718 0.05352 Eigenvalues --- 0.05576 0.06439 0.06897 0.07040 0.07576 Eigenvalues --- 0.07898 0.08202 0.09299 0.12259 0.12830 Eigenvalues --- 0.15468 0.15769 0.15911 0.15973 0.15999 Eigenvalues --- 0.16003 0.16004 0.16016 0.16141 0.16159 Eigenvalues --- 0.16312 0.17565 0.19752 0.21679 0.22060 Eigenvalues --- 0.22628 0.23005 0.23474 0.23614 0.23690 Eigenvalues --- 0.23967 0.24377 0.24785 0.24888 0.24983 Eigenvalues --- 0.25309 0.25515 0.25852 0.26176 0.26937 Eigenvalues --- 0.28313 0.29682 0.32804 0.33758 0.34846 Eigenvalues --- 0.34906 0.35425 0.35506 0.35804 0.35867 Eigenvalues --- 0.35878 0.35918 0.35955 0.36113 0.36249 Eigenvalues --- 0.36359 0.36464 0.36989 0.38441 0.40847 Eigenvalues --- 0.41172 0.41506 0.42201 0.42490 0.42982 Eigenvalues --- 0.43769 0.45131 0.45285 0.46237 0.46593 Eigenvalues --- 0.46782 0.47257 0.47391 0.48055 0.49972 Eigenvalues --- 0.50536 0.52218 0.52435 0.52747 0.53557 Eigenvalues --- 0.53848 0.54730 0.55646 0.56874 0.57041 Eigenvalues --- 0.60996 0.67227 1.28841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.41476567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48299 0.51701 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 -0.00000 0.00000 -0.00000 3.34100 R2 3.18442 0.00000 -0.00000 0.00000 0.00000 3.18442 R3 2.54229 0.00000 0.00000 -0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 -0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 -0.00000 0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 -0.00000 0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 -0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 -0.00000 0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 -0.00000 -0.00000 0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 -0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 -0.00000 0.00000 2.05648 R21 2.94906 -0.00000 -0.00000 0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 -0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 -0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 -0.00000 0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 -0.00000 0.00000 0.00000 2.60298 R29 2.05050 -0.00000 -0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 -0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 -0.00000 0.00000 2.60928 R32 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 -0.00000 0.00000 2.63972 R34 2.03552 -0.00000 -0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 -0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 -0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 -0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 -0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 -0.00000 0.00000 2.04079 R42 2.64167 0.00000 -0.00000 0.00000 -0.00000 2.64167 R43 2.69865 0.00000 -0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 -0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 -0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 0.00000 1.55301 A2 1.90320 0.00000 -0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 -0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 -0.00000 -0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 0.00000 -0.00000 0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 -0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 -0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 -0.00000 0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 -0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 -0.00000 -0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 -0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 -0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 -0.00000 0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 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0.00507 D76 3.13565 0.00000 0.00000 -0.00000 0.00000 3.13565 D77 -3.12824 0.00000 -0.00000 0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 -0.00000 0.00000 -0.00000 0.00234 D79 -3.07502 -0.00000 -0.00004 -0.00000 -0.00004 -3.07505 D80 0.06712 -0.00000 -0.00004 -0.00000 -0.00004 0.06709 D81 0.07817 -0.00000 -0.00004 -0.00000 -0.00004 0.07813 D82 -3.06288 -0.00000 -0.00004 -0.00000 -0.00004 -3.06291 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 -0.00000 0.00000 -0.00000 0.00895 D85 0.00265 0.00000 -0.00000 0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 -0.00000 0.00000 -0.00000 -3.13319 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 -0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 -0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 -0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D97 3.13874 0.00000 0.00000 -0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 -0.00000 0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 -0.00000 0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.072393D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233480 5.334818 7.763216 2 9 0 -0.209881 7.357451 1.458846 3 9 0 3.035386 10.100013 4.839442 4 8 0 2.786681 5.893094 5.091417 5 1 0 1.841221 5.708167 5.039601 6 7 0 4.846989 6.242492 1.499958 7 7 0 4.806160 8.242553 2.548194 8 7 0 4.711675 7.233163 3.441761 9 7 0 1.918374 7.707937 8.768187 10 7 0 -0.159768 9.190523 15.909506 11 6 0 4.889050 7.595869 1.403997 12 6 0 4.725133 6.052923 2.797279 13 6 0 4.466993 7.506993 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077012 8.054425 4.163792 16 6 0 1.283489 7.344923 3.263291 17 6 0 0.549884 8.050015 2.326600 18 6 0 0.525041 9.443454 2.307307 19 6 0 1.348612 10.127434 3.174047 20 6 0 2.124187 9.440048 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252297 7.097362 7.625953 23 6 0 1.777286 5.495467 9.377438 24 6 0 1.657975 6.836584 9.749517 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068367 6.441363 12.147561 27 6 0 0.700282 6.918350 13.391486 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732278 9.179789 12.523075 30 6 0 1.099819 8.692674 11.283595 31 6 0 0.149369 8.788416 14.867562 32 1 0 4.989780 8.118161 0.467342 33 1 0 4.646979 5.111129 3.311737 34 1 0 1.269197 6.266399 3.229062 35 1 0 -0.182940 9.937124 1.649701 36 1 0 2.643801 8.886338 6.628800 37 1 0 1.608245 4.622606 9.985545 38 1 0 1.201704 5.377080 12.017781 39 1 0 0.545661 6.235929 14.214085 40 1 0 0.599937 10.240736 12.676280 41 1 0 1.258103 9.368510 10.456542 42 1 0 4.749548 8.536204 5.018569 43 1 0 5.061619 6.838376 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325028 14.566545 11.557790 11.686987 11.588166 11 C 7.252866 5.104796 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514424 6.054426 4.884880 4.846670 25 C 3.984066 9.734892 7.056297 6.340606 6.278204 26 C 4.669519 10.803784 8.406158 7.283019 7.187348 27 C 6.044477 11.975354 9.418766 8.619476 8.515883 28 C 6.747293 12.183397 9.274123 9.108668 9.022126 29 C 6.300291 11.252810 8.073991 8.381675 8.323719 30 C 4.995343 10.001191 6.874164 7.001872 6.960202 31 C 8.169614 13.489640 10.517251 10.531444 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348768 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835384 8.786184 7.124110 7.015240 39 H 6.728629 12.826721 10.440967 9.400148 9.280526 40 H 7.132650 11.610338 8.207755 9.011880 8.966818 41 H 4.947326 9.335838 5.936804 6.572643 6.563641 42 H 4.910453 6.217476 2.327217 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285788 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256894 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434647 5.553263 12.861415 17 C 4.734510 4.266387 4.385355 6.594226 13.649165 18 C 5.438493 4.452883 4.868293 6.833474 13.621775 19 C 5.489443 3.987368 4.445072 6.121519 12.858653 20 C 4.917707 3.302698 3.456259 5.022379 12.071723 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750712 24 C 8.864422 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378389 2.432345 5.372534 26 C 11.299955 10.457687 9.470564 3.707680 4.818551 27 C 12.611915 11.669993 10.732540 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127146 10.815414 10.104218 4.203851 3.501968 30 C 10.759378 9.499831 8.756142 2.822591 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313437 33 H 2.145351 3.227097 2.126999 6.630350 14.087230 34 H 3.973785 4.108391 3.581973 5.760326 13.091452 35 H 6.242829 5.345090 5.871980 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686681 38 H 11.165198 10.529772 9.450558 4.062803 5.616180 39 H 13.422015 12.580596 11.592804 5.805941 3.478751 40 H 12.606886 11.147339 10.546479 4.840097 3.483368 41 H 10.142607 8.740621 8.105184 2.458456 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705582 3.552965 2.559184 1.394264 17 C 4.459350 4.652162 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461006 10.047417 8.136061 7.274067 8.207307 27 C 12.716316 11.365985 9.369624 8.529811 9.398744 28 C 12.955046 11.788191 9.628093 8.811058 9.549138 29 C 11.975869 10.968650 8.711509 7.909244 8.541216 30 C 10.638030 9.598371 7.372894 6.539486 7.214836 31 C 14.323209 13.195161 10.999328 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999215 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964418 6.560899 5.662737 6.774210 38 H 11.453032 9.893885 8.174721 7.318418 8.343828 39 H 13.594587 12.159150 10.247219 9.414887 10.327649 40 H 12.347314 11.495637 9.162502 8.401535 8.912023 41 H 9.913354 9.037573 6.737315 5.927985 6.480442 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384471 26 C 8.932690 9.965332 10.302347 9.705133 8.691418 27 C 10.153937 11.123623 11.369516 10.729148 9.772013 28 C 10.391220 11.259809 11.335119 10.601963 9.725825 29 C 9.455906 10.260495 10.221271 9.417125 8.582261 30 C 8.134828 8.996843 9.025950 8.239248 7.335582 31 C 11.748575 12.569064 12.582934 11.830869 11.007346 32 H 4.706572 4.813955 5.007571 4.962008 4.780689 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761681 7.655359 38 H 8.973304 10.074146 10.549245 10.039874 8.983863 39 H 11.031507 12.025108 12.331261 11.733328 10.765466 40 H 9.872048 10.579113 10.399849 9.532355 8.788152 41 H 7.472510 8.266556 8.182483 7.322493 6.456852 42 H 4.063707 5.012010 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011413 4.719848 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454687 5.534326 4.955936 3.747019 2.414340 30 C 5.092271 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645835 5.319030 6.721278 7.304543 8.753984 34 H 3.869497 4.581444 6.217316 6.556874 7.921771 35 H 5.999229 7.050548 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930856 38 H 6.192240 4.832315 2.704943 2.735572 2.158525 39 H 8.138343 6.859895 5.045625 4.640085 3.394282 40 H 6.933626 6.173888 5.897973 4.612335 3.394989 41 H 4.460964 3.762814 4.053946 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434494 13.670144 13.854999 12.829422 11.508831 33 H 9.625371 10.974690 11.514452 10.804056 9.431878 34 H 8.922475 10.199195 10.576860 9.754732 8.413738 35 H 11.135133 12.155765 12.068023 10.938074 9.798267 36 H 6.238318 7.306447 7.293368 6.203427 4.908003 37 H 2.876397 4.206576 5.251152 5.289074 4.302195 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292284 9.440325 9.551289 8.536408 7.252279 43 H 7.806083 9.058916 9.422072 8.615467 7.289883 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961157 4.989875 3.570839 0.000000 35 H 13.271843 5.609246 7.027141 4.251742 0.000000 36 H 8.608657 6.637566 5.409975 4.506865 5.821173 37 H 6.581519 10.688773 7.349304 6.961829 10.046828 38 H 4.567918 12.460966 9.366741 8.833856 11.410886 39 H 2.664446 14.569349 11.702443 11.008867 13.118440 40 H 2.667201 13.146642 11.418672 10.270988 11.058505 41 H 4.585073 10.736522 8.980980 7.865093 8.942057 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590573 2.205559 0.000000 39 H 8.304421 4.648919 2.447808 0.000000 40 H 6.525625 6.310319 4.944784 4.290253 0.000000 41 H 4.099300 4.782054 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459091 10.369254 8.874978 43 H 3.380085 6.114650 7.755289 9.875823 9.147330 41 42 43 41 H 0.000000 42 H 6.515709 0.000000 43 H 6.776008 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051874014 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 = 2822.8699697277 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000034 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 623. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3432 1155. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 623. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3192 998. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000507 -0.000000126 -0.000000300 2 9 -0.000001633 0.000001457 0.000000651 3 9 0.000000214 -0.000000068 0.000000026 4 8 -0.000001088 0.000000007 -0.000000385 5 1 -0.000001158 0.000000338 -0.000000136 6 7 -0.000001992 -0.000000243 -0.000000929 7 7 -0.000001024 -0.000000351 -0.000000674 8 7 -0.000001111 -0.000000441 -0.000000769 9 7 0.000000572 -0.000000144 0.000000088 10 7 0.000003102 -0.000000310 0.000000871 11 6 -0.000001573 -0.000000241 -0.000000782 12 6 -0.000001690 -0.000000352 -0.000000912 13 6 -0.000000615 -0.000000518 -0.000000668 14 6 -0.000000588 -0.000000082 -0.000000254 15 6 -0.000000630 0.000000402 0.000000082 16 6 -0.000001136 0.000000727 0.000000209 17 6 -0.000001164 0.000001051 0.000000510 18 6 -0.000000694 0.000001115 0.000000688 19 6 -0.000000184 0.000000716 0.000000581 20 6 -0.000000170 0.000000398 0.000000249 21 6 -0.000000043 -0.000000100 -0.000000103 22 6 0.000000043 -0.000000116 -0.000000097 23 6 0.000000002 -0.000000165 -0.000000142 24 6 0.000000557 -0.000000174 0.000000064 25 6 0.000001104 -0.000000204 0.000000219 26 6 0.000001114 -0.000000264 0.000000181 27 6 0.000001629 -0.000000269 0.000000344 28 6 0.000002140 -0.000000258 0.000000554 29 6 0.000002125 -0.000000220 0.000000617 30 6 0.000001609 -0.000000173 0.000000450 31 6 0.000002686 -0.000000310 0.000000673 32 1 -0.000001663 -0.000000163 -0.000000744 33 1 -0.000001855 -0.000000392 -0.000001010 34 1 -0.000001493 0.000000743 0.000000095 35 1 -0.000000731 0.000001427 0.000000944 36 1 0.000000354 -0.000000129 0.000000018 37 1 -0.000000113 -0.000000192 -0.000000198 38 1 0.000000726 -0.000000301 0.000000007 39 1 0.000001640 -0.000000343 0.000000294 40 1 0.000002529 -0.000000184 0.000000763 41 1 0.000001603 -0.000000127 0.000000471 42 1 -0.000000225 -0.000000633 -0.000000624 43 1 -0.000000670 -0.000000789 -0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003102 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000052 RMS 0.000000010 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 94 DE= -2.77D-11 DEPred=-1.07D-11 R= 2.59D+00 Trust test= 2.59D+00 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00101 0.00500 0.00591 0.00739 0.01136 Eigenvalues --- 0.01205 0.01288 0.01530 0.01626 0.01842 Eigenvalues --- 0.01863 0.01889 0.01931 0.02076 0.02119 Eigenvalues --- 0.02121 0.02153 0.02183 0.02188 0.02223 Eigenvalues --- 0.02229 0.02238 0.02254 0.02261 0.02294 Eigenvalues --- 0.02321 0.02362 0.02460 0.02494 0.02523 Eigenvalues --- 0.02622 0.03477 0.03777 0.04739 0.05352 Eigenvalues --- 0.05576 0.06446 0.06900 0.07054 0.07575 Eigenvalues --- 0.07905 0.08207 0.09302 0.12266 0.12830 Eigenvalues --- 0.15471 0.15784 0.15912 0.15972 0.15999 Eigenvalues --- 0.16003 0.16004 0.16015 0.16142 0.16160 Eigenvalues --- 0.16313 0.17570 0.19739 0.21676 0.22060 Eigenvalues --- 0.22653 0.23005 0.23465 0.23626 0.23702 Eigenvalues --- 0.23967 0.24381 0.24797 0.24889 0.24980 Eigenvalues --- 0.25312 0.25521 0.25853 0.26175 0.26948 Eigenvalues --- 0.28327 0.29675 0.32820 0.33792 0.34857 Eigenvalues --- 0.34903 0.35421 0.35512 0.35805 0.35867 Eigenvalues --- 0.35878 0.35917 0.35955 0.36113 0.36250 Eigenvalues --- 0.36358 0.36466 0.36988 0.38488 0.40857 Eigenvalues --- 0.41157 0.41487 0.42203 0.42493 0.42982 Eigenvalues --- 0.43768 0.45125 0.45275 0.46238 0.46575 Eigenvalues --- 0.46784 0.47257 0.47395 0.48067 0.49971 Eigenvalues --- 0.50539 0.52204 0.52448 0.52747 0.53542 Eigenvalues --- 0.53848 0.54723 0.55625 0.56885 0.57044 Eigenvalues --- 0.61009 0.67288 1.28837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.58661358D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00735294D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 -0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 -0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 -0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 -0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 -0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 -0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 -0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 -0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 -0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 -0.00000 -0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02373 0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 0.00000 0.00000 0.00000 0.00000 -0.12026 D20 1.74902 0.00000 0.00000 0.00000 0.00000 1.74902 D21 -0.35856 0.00000 0.00000 0.00000 0.00000 -0.35855 D22 -2.45076 -0.00000 0.00000 0.00000 0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 -0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 0.00000 0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 0.00000 0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 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0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07505 0.00000 0.00000 0.00003 0.00003 -3.07503 D80 0.06709 0.00000 0.00000 0.00003 0.00003 0.06711 D81 0.07813 0.00000 0.00000 0.00003 0.00003 0.07816 D82 -3.06291 0.00000 0.00000 0.00003 0.00003 -3.06289 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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=-1.679575D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233471 5.334818 7.763214 2 9 0 -0.209881 7.357464 1.458845 3 9 0 3.035396 10.100012 4.839444 4 8 0 2.786675 5.893093 5.091416 5 1 0 1.841214 5.708170 5.039599 6 7 0 4.846986 6.242487 1.499958 7 7 0 4.806165 8.242547 2.548196 8 7 0 4.711675 7.233157 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159766 9.190522 15.909507 11 6 0 4.889053 7.595863 1.403998 12 6 0 4.725128 6.052917 2.797279 13 6 0 4.466993 7.506987 4.832559 14 6 0 2.978496 7.285975 5.179772 15 6 0 2.077014 8.054427 4.163792 16 6 0 1.283489 7.344930 3.263291 17 6 0 0.549887 8.050025 2.326600 18 6 0 0.525049 9.443464 2.307308 19 6 0 1.348623 10.127440 3.174048 20 6 0 2.124194 9.440050 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252294 7.097362 7.625952 23 6 0 1.777279 5.495467 9.377437 24 6 0 1.657972 6.836584 9.749516 25 6 0 1.270648 7.320232 11.080424 26 6 0 1.068395 6.441365 12.147568 27 6 0 0.700311 6.918352 13.391494 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732249 9.179786 12.523068 30 6 0 1.099790 8.692672 11.283587 31 6 0 0.149370 8.788415 14.867563 32 1 0 4.989786 8.118156 0.467344 33 1 0 4.646970 5.111123 3.311736 34 1 0 1.269192 6.266406 3.229061 35 1 0 -0.182931 9.937137 1.649702 36 1 0 2.643805 8.886337 6.628801 37 1 0 1.608233 4.622607 9.985543 38 1 0 1.201756 5.377085 12.017793 39 1 0 0.545713 6.235933 14.214098 40 1 0 0.599886 10.240731 12.676268 41 1 0 1.258052 9.368506 10.456529 42 1 0 4.749551 8.536196 5.018571 43 1 0 5.061616 6.838367 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178491 5.414288 4.155181 4.674315 7 N 6.501543 5.208720 3.440292 4.008272 4.628292 8 N 5.331054 5.307459 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191211 4.231712 10 N 9.325027 14.566545 11.557792 11.686986 11.588166 11 C 7.252866 5.104798 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776588 2.478974 17 C 6.305837 1.345320 4.085901 4.159301 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807577 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964467 23 C 1.685121 8.373764 6.586203 4.421195 4.343520 24 C 2.555758 8.514424 6.054426 4.884879 4.846671 25 C 3.984066 9.734892 7.056298 6.340606 6.278205 26 C 4.669519 10.803796 8.406156 7.283019 7.187353 27 C 6.044476 11.975365 9.418765 8.619476 8.515888 28 C 6.747293 12.183397 9.274125 9.108668 9.022127 29 C 6.300291 11.252799 8.073995 8.381675 8.323715 30 C 4.995342 10.001178 6.874167 7.001872 6.960197 31 C 8.169613 13.489640 10.517253 10.531444 10.437390 32 H 8.280940 5.347734 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137262 7.649908 5.191853 5.069032 38 H 4.378089 10.835405 8.786181 7.124109 7.015249 39 H 6.728628 12.826739 10.440966 9.400148 9.280533 40 H 7.132649 11.610319 8.207760 9.011880 8.966812 41 H 4.947326 9.335814 5.936809 6.572642 6.563632 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177075 2.852587 4.620137 12.010650 16 C 4.125923 3.704905 3.434648 5.553263 12.861415 17 C 4.734511 4.266389 4.385355 6.594225 13.649165 18 C 5.438494 4.452884 4.868293 6.833473 13.621776 19 C 5.489443 3.987369 4.445072 6.121519 12.858654 20 C 4.917707 3.302698 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378389 2.432346 5.372533 26 C 11.299951 10.457682 9.470558 3.707679 4.818551 27 C 12.611912 11.669989 10.732535 4.845832 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127149 10.815419 10.104223 4.203852 3.501967 30 C 10.759382 9.499836 8.756148 2.822592 4.820111 31 C 14.395909 13.181446 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973787 4.108392 3.581974 5.760326 13.091451 35 H 6.242831 5.345091 5.871981 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686678 38 H 11.165191 10.529763 9.450547 4.062801 5.616180 39 H 13.422010 12.580589 11.592796 5.805941 3.478751 40 H 12.606892 11.147348 10.546488 4.840099 3.483368 41 H 10.142614 8.740631 8.105195 2.458458 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064484 3.705583 3.552965 2.559184 1.394264 17 C 4.459352 4.652163 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417961 22 C 6.775965 5.524659 3.588276 2.558660 3.596282 23 C 8.813088 7.231808 5.651255 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461002 10.047412 8.136054 7.274066 8.207311 27 C 12.716313 11.365981 9.369618 8.529810 9.398747 28 C 12.955046 11.788191 9.628093 8.811059 9.549139 29 C 11.975873 10.968654 8.711516 7.909245 8.541213 30 C 10.638035 9.598376 7.372901 6.539488 7.214832 31 C 14.323210 13.195161 10.999329 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266345 3.489341 3.786314 2.786846 2.173320 35 H 5.591686 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656446 7.964419 6.560899 5.662737 6.774210 38 H 11.453025 9.893876 8.174707 7.318415 8.343834 39 H 13.594582 12.159143 10.247209 9.414886 10.327654 40 H 12.347321 11.495644 9.162513 8.401537 8.912018 41 H 9.913362 9.037581 6.737329 5.927988 6.480435 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406803 7.599115 8.193991 7.753770 6.631124 24 C 6.516884 7.602630 7.966543 7.359498 6.275647 25 C 7.817183 8.813712 9.057129 8.390308 7.384472 26 C 8.932697 9.965342 10.302356 9.705139 8.691422 27 C 10.153943 11.123631 11.369524 10.729154 9.772016 28 C 10.391220 11.259810 11.335119 10.601964 9.725826 29 C 9.455900 10.260486 10.221263 9.417120 8.582259 30 C 8.134821 8.996833 9.025941 8.239242 7.335580 31 C 11.748575 12.569064 12.582934 11.830870 11.007347 32 H 4.706574 4.813957 5.007573 4.962010 4.780690 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857246 4.845082 3.892705 2.680177 37 H 7.259833 8.457346 9.130676 8.761681 7.655359 38 H 8.973316 10.074163 10.549261 10.039884 8.983868 39 H 11.031517 12.025122 12.331275 11.733337 10.765471 40 H 9.872037 10.579098 10.399835 9.532346 8.788149 41 H 7.472495 8.266537 8.182464 7.322480 6.456846 42 H 4.063707 5.012011 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103747 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500890 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153502 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753983 34 H 3.869496 4.581444 6.217316 6.556874 7.921771 35 H 5.999228 7.050547 9.126267 8.866191 9.894423 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192237 4.832313 2.704944 2.735571 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933628 6.173890 5.897972 4.612335 3.394989 41 H 4.460967 3.762816 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901558 7.094181 43 H 2.826470 3.561694 5.291477 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434491 13.670142 13.854999 12.829426 11.508834 33 H 9.625366 10.974685 11.514451 10.804060 9.431882 34 H 8.922482 10.199201 10.576860 9.754725 8.413730 35 H 11.135144 12.155775 12.068023 10.938063 9.798256 36 H 6.238317 7.306446 7.293368 6.203430 4.908006 37 H 2.876397 4.206575 5.251150 5.289071 4.302193 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292275 9.440318 9.551290 8.536417 7.252288 43 H 7.806072 9.058907 9.422072 8.615476 7.289893 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989877 3.570839 0.000000 35 H 13.271844 5.609248 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821172 37 H 6.581517 10.688774 7.349304 6.961830 10.046828 38 H 4.567918 12.460960 9.366732 8.833870 11.410905 39 H 2.664446 14.569344 11.702436 11.008878 13.118456 40 H 2.667201 13.146649 11.418679 10.270976 11.058486 41 H 4.585073 10.736529 8.980988 7.865078 8.942035 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432927 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590569 2.205562 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525630 6.310316 4.944784 4.290253 0.000000 41 H 4.099305 4.782051 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459075 10.369242 8.874992 43 H 3.380085 6.114650 7.755269 9.875809 9.147345 41 42 43 41 H 0.000000 42 H 6.515727 0.000000 43 H 6.776028 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051717608 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 = 2822.8699540880 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000024 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2126 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2573 1353. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000498 -0.000000119 -0.000000280 2 9 -0.000001644 0.000001444 0.000000647 3 9 0.000000288 -0.000000011 0.000000092 4 8 -0.000001075 0.000000042 -0.000000389 5 1 -0.000001177 0.000000326 -0.000000130 6 7 -0.000001998 -0.000000236 -0.000000928 7 7 -0.000001026 -0.000000350 -0.000000669 8 7 -0.000001101 -0.000000406 -0.000000779 9 7 0.000000568 -0.000000140 0.000000095 10 7 0.000003103 -0.000000320 0.000000843 11 6 -0.000001573 -0.000000262 -0.000000766 12 6 -0.000001685 -0.000000367 -0.000000928 13 6 -0.000000616 -0.000000513 -0.000000678 14 6 -0.000000623 -0.000000053 -0.000000309 15 6 -0.000000631 0.000000306 0.000000071 16 6 -0.000001093 0.000000740 0.000000255 17 6 -0.000001131 0.000001165 0.000000534 18 6 -0.000000705 0.000001078 0.000000693 19 6 -0.000000278 0.000000759 0.000000471 20 6 -0.000000221 0.000000284 0.000000237 21 6 -0.000000039 -0.000000088 -0.000000087 22 6 0.000000029 -0.000000138 -0.000000088 23 6 0.000000001 -0.000000187 -0.000000144 24 6 0.000000586 -0.000000173 0.000000031 25 6 0.000001093 -0.000000216 0.000000221 26 6 0.000001110 -0.000000276 0.000000184 27 6 0.000001618 -0.000000318 0.000000324 28 6 0.000002131 -0.000000257 0.000000572 29 6 0.000002148 -0.000000195 0.000000597 30 6 0.000001622 -0.000000160 0.000000428 31 6 0.000002679 -0.000000281 0.000000742 32 1 -0.000001664 -0.000000163 -0.000000741 33 1 -0.000001849 -0.000000396 -0.000001015 34 1 -0.000001489 0.000000746 0.000000093 35 1 -0.000000696 0.000001413 0.000000970 36 1 0.000000347 -0.000000130 0.000000020 37 1 -0.000000111 -0.000000178 -0.000000206 38 1 0.000000711 -0.000000292 0.000000007 39 1 0.000001628 -0.000000347 0.000000298 40 1 0.000002537 -0.000000169 0.000000769 41 1 0.000001616 -0.000000128 0.000000478 42 1 -0.000000228 -0.000000638 -0.000000624 43 1 -0.000000664 -0.000000797 -0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000888 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 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 95 DE= -2.46D-11 DEPred=-1.68D-12 R= 1.46D+01 Trust test= 1.46D+01 RLast= 5.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00099 0.00504 0.00595 0.00736 0.01137 Eigenvalues --- 0.01208 0.01291 0.01528 0.01627 0.01842 Eigenvalues --- 0.01859 0.01885 0.01934 0.02075 0.02119 Eigenvalues --- 0.02120 0.02149 0.02183 0.02188 0.02223 Eigenvalues --- 0.02229 0.02237 0.02254 0.02260 0.02292 Eigenvalues --- 0.02320 0.02363 0.02460 0.02494 0.02523 Eigenvalues --- 0.02622 0.03477 0.03778 0.04724 0.05352 Eigenvalues --- 0.05577 0.06439 0.06900 0.07043 0.07576 Eigenvalues --- 0.07900 0.08202 0.09301 0.12260 0.12831 Eigenvalues --- 0.15470 0.15772 0.15911 0.15973 0.15999 Eigenvalues --- 0.16003 0.16004 0.16016 0.16141 0.16159 Eigenvalues --- 0.16312 0.17557 0.19748 0.21677 0.22060 Eigenvalues --- 0.22641 0.23006 0.23474 0.23620 0.23691 Eigenvalues --- 0.23968 0.24377 0.24790 0.24887 0.24983 Eigenvalues --- 0.25309 0.25515 0.25852 0.26179 0.26946 Eigenvalues --- 0.28327 0.29685 0.32812 0.33758 0.34850 Eigenvalues --- 0.34906 0.35424 0.35508 0.35805 0.35867 Eigenvalues --- 0.35879 0.35918 0.35955 0.36113 0.36250 Eigenvalues --- 0.36360 0.36464 0.36995 0.38460 0.40856 Eigenvalues --- 0.41176 0.41504 0.42200 0.42491 0.42982 Eigenvalues --- 0.43769 0.45135 0.45280 0.46238 0.46591 Eigenvalues --- 0.46785 0.47257 0.47392 0.48062 0.49977 Eigenvalues --- 0.50544 0.52212 0.52437 0.52747 0.53549 Eigenvalues --- 0.53852 0.54729 0.55630 0.56895 0.57042 Eigenvalues --- 0.61007 0.67250 1.28838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-4.19478807D-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= 9.89458031D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 -0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19255 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 -0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 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0.00000 -0.00000 -0.00000 1.03035 D45 0.09162 -0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 0.00000 0.00000 -3.03115 D47 -1.97014 -0.00000 0.00000 0.00000 0.00000 -1.97014 D48 1.19028 -0.00000 0.00000 0.00000 0.00000 1.19028 D49 2.21914 -0.00000 0.00000 0.00000 0.00000 2.21914 D50 -0.90362 -0.00000 0.00000 0.00000 0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 0.00000 0.00000 3.04243 D55 0.04918 -0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 -0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 0.00000 0.00000 -0.06331 D61 0.06371 0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10669 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07503 -0.00000 0.00000 -0.00005 -0.00005 -3.07507 D80 0.06711 -0.00000 0.00000 -0.00004 -0.00004 0.06707 D81 0.07816 -0.00000 0.00000 -0.00005 -0.00005 0.07811 D82 -3.06289 -0.00000 0.00000 -0.00005 -0.00005 -3.06293 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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=-4.578968D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233486 5.334818 7.763217 2 9 0 -0.209881 7.357442 1.458847 3 9 0 3.035380 10.100014 4.839441 4 8 0 2.786684 5.893094 5.091418 5 1 0 1.841225 5.708165 5.039603 6 7 0 4.846992 6.242497 1.499958 7 7 0 4.806158 8.242558 2.548194 8 7 0 4.711676 7.233168 3.441761 9 7 0 1.918374 7.707936 8.768187 10 7 0 -0.159769 9.190525 15.909505 11 6 0 4.889049 7.595874 1.403997 12 6 0 4.725136 6.052927 2.797279 13 6 0 4.466993 7.506997 4.832558 14 6 0 2.978497 7.285977 5.179772 15 6 0 2.077010 8.054422 4.163792 16 6 0 1.283489 7.344919 3.263292 17 6 0 0.549882 8.050009 2.326601 18 6 0 0.525036 9.443448 2.307307 19 6 0 1.348605 10.127430 3.174046 20 6 0 2.124182 9.440046 4.058439 21 6 0 2.626815 7.812877 6.505994 22 6 0 2.252299 7.097362 7.625953 23 6 0 1.777291 5.495467 9.377439 24 6 0 1.657977 6.836584 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068348 6.441361 12.147556 27 6 0 0.700263 6.918349 13.391482 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732298 9.179791 12.523080 30 6 0 1.099839 8.692675 11.283599 31 6 0 0.149369 8.788418 14.867562 32 1 0 4.989777 8.118165 0.467341 33 1 0 4.646985 5.111133 3.311737 34 1 0 1.269200 6.266395 3.229063 35 1 0 -0.182947 9.937116 1.649701 36 1 0 2.643798 8.886339 6.628800 37 1 0 1.608253 4.622605 9.985546 38 1 0 1.201669 5.377077 12.017773 39 1 0 0.545627 6.235927 14.214076 40 1 0 0.599971 10.240739 12.676288 41 1 0 1.258138 9.368512 10.456551 42 1 0 4.749545 8.536208 5.018569 43 1 0 5.061620 6.838382 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178489 5.414288 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331054 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191210 4.231711 10 N 9.325028 14.566545 11.557788 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085900 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645538 4.170585 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054425 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803776 8.406158 7.283019 7.187344 27 C 6.044477 11.975347 9.418766 8.619476 8.515881 28 C 6.747294 12.183397 9.274122 9.108668 9.022126 29 C 6.300292 11.252818 8.073989 8.381676 8.323721 30 C 4.995343 10.001199 6.874162 7.001872 6.960205 31 C 8.169615 13.489640 10.517250 10.531444 10.437390 32 H 8.280940 5.347730 5.182918 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348769 34 H 4.728239 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835369 8.786186 7.124110 7.015234 39 H 6.728629 12.826709 10.440968 9.400147 9.280521 40 H 7.132650 11.610351 8.207752 9.011880 8.966822 41 H 4.947326 9.335853 5.936801 6.572643 6.563647 42 H 4.910453 6.217477 2.327217 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033137 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256894 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852586 4.620137 12.010649 16 C 4.125921 3.704904 3.434647 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594226 13.649164 18 C 5.438492 4.452883 4.868293 6.833473 13.621774 19 C 5.489443 3.987368 4.445072 6.121519 12.858651 20 C 4.917706 3.302698 3.456259 5.022379 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299957 10.457690 9.470568 3.707681 4.818551 27 C 12.611918 11.669995 10.732543 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127144 10.815410 10.104214 4.203850 3.501968 30 C 10.759376 9.499827 8.756138 2.822590 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973785 4.108391 3.581973 5.760327 13.091452 35 H 6.242829 5.345090 5.871980 7.749686 14.279355 36 H 6.176486 4.662789 4.143224 2.547910 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686682 38 H 11.165203 10.529779 9.450566 4.062804 5.616180 39 H 13.422019 12.580600 11.592809 5.805942 3.478751 40 H 12.606882 11.147333 10.546473 4.840096 3.483368 41 H 10.142603 8.740614 8.105177 2.458454 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651190 11.922920 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705582 3.552965 2.559184 1.394264 17 C 4.459350 4.652162 4.681713 3.823938 2.389019 18 C 4.824324 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981317 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461008 10.047420 8.136066 7.274068 8.207305 27 C 12.716318 11.365988 9.369628 8.529811 9.398742 28 C 12.955045 11.788191 9.628092 8.811058 9.549138 29 C 11.975866 10.968648 8.711505 7.909243 8.541217 30 C 10.638027 9.598369 7.372889 6.539485 7.214838 31 C 14.323208 13.195161 10.999328 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075989 2.843494 3.317130 3.999215 34 H 4.266343 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662629 37 H 9.656445 7.964418 6.560899 5.662737 6.774210 38 H 11.453037 9.893892 8.174730 7.318420 8.343825 39 H 13.594591 12.159155 10.247225 9.414888 10.327646 40 H 12.347309 11.495632 9.162494 8.401533 8.912026 41 H 9.913349 9.037567 6.737305 5.927983 6.480447 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475790 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516884 7.602629 7.966542 7.359498 6.275647 25 C 7.817182 8.813711 9.057129 8.390307 7.384471 26 C 8.932685 9.965326 10.302341 9.705129 8.691416 27 C 10.153933 11.123617 11.369510 10.729144 9.772011 28 C 10.391220 11.259809 11.335118 10.601962 9.725825 29 C 9.455911 10.260500 10.221276 9.417127 8.582262 30 C 8.134833 8.996849 9.025956 8.239251 7.335584 31 C 11.748574 12.569064 12.582933 11.830868 11.007345 32 H 4.706571 4.813954 5.007570 4.962008 4.780688 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973296 10.074135 10.549234 10.039867 8.983860 39 H 11.031500 12.025098 12.331252 11.733322 10.765463 40 H 9.872055 10.579123 10.399859 9.532360 8.788154 41 H 7.472520 8.266569 8.182495 7.322500 6.456856 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719849 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092270 4.153500 3.783455 2.471842 1.397876 31 C 8.775263 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944955 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753985 34 H 3.869497 4.581445 6.217316 6.556874 7.921771 35 H 5.999229 7.050548 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192242 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640086 3.394282 40 H 6.933624 6.173888 5.897974 4.612335 3.394990 41 H 4.460961 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434496 13.670146 13.854998 12.829419 11.508828 33 H 9.625375 10.974693 11.514453 10.804054 9.431875 34 H 8.922471 10.199191 10.576860 9.754737 8.413743 35 H 11.135125 12.155757 12.068022 10.938080 9.798274 36 H 6.238319 7.306448 7.293367 6.203425 4.908001 37 H 2.876397 4.206576 5.251153 5.289075 4.302197 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292289 9.440330 9.551289 8.536402 7.252272 43 H 7.806090 9.058921 9.422072 8.615461 7.289876 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961157 4.989875 3.570840 0.000000 35 H 13.271842 5.609245 7.027142 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506866 5.821173 37 H 6.581521 10.688773 7.349304 6.961830 10.046828 38 H 4.567918 12.460970 9.366748 8.833848 11.410873 39 H 2.664446 14.569352 11.702448 11.008860 13.118428 40 H 2.667201 13.146638 11.418668 10.270995 11.058516 41 H 4.585073 10.736517 8.980975 7.865102 8.942072 42 H 10.873265 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590575 2.205557 0.000000 39 H 8.304422 4.648919 2.447808 0.000000 40 H 6.525622 6.310321 4.944784 4.290253 0.000000 41 H 4.099295 4.782056 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459101 10.369262 8.874968 43 H 3.380085 6.114650 7.755302 9.875833 9.147320 41 42 43 41 H 0.000000 42 H 6.515697 0.000000 43 H 6.775995 1.779838 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): 0.3357450 0.0584791 0.0557241 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 2822.9052098446 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 = 2822.8699921704 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3185. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1765 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2146 423. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000536 -0.000000153 -0.000000331 2 9 -0.000001622 0.000001470 0.000000666 3 9 0.000000231 -0.000000036 0.000000047 4 8 -0.000001102 -0.000000013 -0.000000382 5 1 -0.000001143 0.000000339 -0.000000135 6 7 -0.000002021 -0.000000258 -0.000000910 7 7 -0.000001064 -0.000000348 -0.000000680 8 7 -0.000001104 -0.000000439 -0.000000742 9 7 0.000000564 -0.000000150 0.000000074 10 7 0.000003100 -0.000000310 0.000000868 11 6 -0.000001525 -0.000000240 -0.000000770 12 6 -0.000001684 -0.000000355 -0.000000958 13 6 -0.000000611 -0.000000517 -0.000000676 14 6 -0.000000544 -0.000000083 -0.000000236 15 6 -0.000000647 0.000000424 0.000000071 16 6 -0.000001156 0.000000722 0.000000200 17 6 -0.000001175 0.000001027 0.000000487 18 6 -0.000000685 0.000001137 0.000000696 19 6 -0.000000169 0.000000683 0.000000597 20 6 -0.000000206 0.000000405 0.000000205 21 6 -0.000000047 -0.000000121 -0.000000093 22 6 0.000000070 -0.000000073 -0.000000080 23 6 0.000000021 -0.000000148 -0.000000109 24 6 0.000000529 -0.000000184 0.000000037 25 6 0.000001109 -0.000000212 0.000000236 26 6 0.000001115 -0.000000263 0.000000171 27 6 0.000001641 -0.000000296 0.000000339 28 6 0.000002138 -0.000000258 0.000000549 29 6 0.000002124 -0.000000208 0.000000587 30 6 0.000001612 -0.000000171 0.000000451 31 6 0.000002680 -0.000000299 0.000000707 32 1 -0.000001665 -0.000000163 -0.000000740 33 1 -0.000001859 -0.000000390 -0.000001006 34 1 -0.000001489 0.000000748 0.000000099 35 1 -0.000000730 0.000001423 0.000000943 36 1 0.000000360 -0.000000128 0.000000015 37 1 -0.000000112 -0.000000191 -0.000000194 38 1 0.000000732 -0.000000300 0.000000006 39 1 0.000001638 -0.000000342 0.000000299 40 1 0.000002527 -0.000000182 0.000000767 41 1 0.000001598 -0.000000130 0.000000470 42 1 -0.000000222 -0.000000637 -0.000000623 43 1 -0.000000673 -0.000000783 -0.000000923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003100 RMS 0.000000888 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 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 96 DE= 1.27D-11 DEPred=-4.58D-12 R=-2.78D+00 Trust test=-2.78D+00 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00502 0.00592 0.00738 0.01136 Eigenvalues --- 0.01207 0.01288 0.01530 0.01626 0.01842 Eigenvalues --- 0.01864 0.01889 0.01930 0.02076 0.02119 Eigenvalues --- 0.02121 0.02152 0.02183 0.02188 0.02223 Eigenvalues --- 0.02229 0.02238 0.02254 0.02260 0.02294 Eigenvalues --- 0.02321 0.02362 0.02460 0.02494 0.02523 Eigenvalues --- 0.02622 0.03478 0.03777 0.04743 0.05353 Eigenvalues --- 0.05576 0.06442 0.06904 0.07055 0.07574 Eigenvalues --- 0.07905 0.08206 0.09302 0.12264 0.12831 Eigenvalues --- 0.15473 0.15778 0.15912 0.15972 0.15999 Eigenvalues --- 0.16003 0.16004 0.16015 0.16142 0.16159 Eigenvalues --- 0.16313 0.17558 0.19747 0.21673 0.22060 Eigenvalues --- 0.22653 0.23006 0.23469 0.23622 0.23699 Eigenvalues --- 0.23967 0.24378 0.24799 0.24888 0.24981 Eigenvalues --- 0.25308 0.25520 0.25853 0.26175 0.26955 Eigenvalues --- 0.28338 0.29677 0.32815 0.33785 0.34856 Eigenvalues --- 0.34904 0.35422 0.35511 0.35805 0.35867 Eigenvalues --- 0.35878 0.35917 0.35955 0.36113 0.36251 Eigenvalues --- 0.36360 0.36467 0.36991 0.38472 0.40859 Eigenvalues --- 0.41172 0.41488 0.42201 0.42491 0.42982 Eigenvalues --- 0.43770 0.45135 0.45275 0.46238 0.46580 Eigenvalues --- 0.46786 0.47257 0.47395 0.48073 0.49979 Eigenvalues --- 0.50544 0.52201 0.52448 0.52746 0.53555 Eigenvalues --- 0.53853 0.54726 0.55622 0.56908 0.57042 Eigenvalues --- 0.61013 0.67272 1.28836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-4.53395073D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00105050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07507 0.00000 0.00000 0.00005 0.00005 -3.07503 D80 0.06707 0.00000 0.00000 0.00004 0.00004 0.06711 D81 0.07811 0.00000 0.00000 0.00005 0.00005 0.07816 D82 -3.06293 0.00000 0.00000 0.00005 0.00005 -3.06289 D83 -3.13840 -0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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=-4.627065D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233471 5.334818 7.763214 2 9 0 -0.209881 7.357464 1.458846 3 9 0 3.035396 10.100012 4.839443 4 8 0 2.786675 5.893093 5.091416 5 1 0 1.841214 5.708170 5.039599 6 7 0 4.846987 6.242487 1.499958 7 7 0 4.806165 8.242547 2.548196 8 7 0 4.711675 7.233157 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159766 9.190522 15.909507 11 6 0 4.889053 7.595864 1.403998 12 6 0 4.725128 6.052917 2.797279 13 6 0 4.466993 7.506987 4.832559 14 6 0 2.978496 7.285975 5.179772 15 6 0 2.077014 8.054427 4.163792 16 6 0 1.283489 7.344930 3.263291 17 6 0 0.549886 8.050025 2.326600 18 6 0 0.525049 9.443464 2.307308 19 6 0 1.348622 10.127440 3.174048 20 6 0 2.124194 9.440050 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252294 7.097362 7.625952 23 6 0 1.777278 5.495467 9.377437 24 6 0 1.657972 6.836584 9.749516 25 6 0 1.270648 7.320233 11.080424 26 6 0 1.068395 6.441365 12.147567 27 6 0 0.700311 6.918352 13.391494 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732250 9.179787 12.523068 30 6 0 1.099790 8.692672 11.283587 31 6 0 0.149370 8.788415 14.867563 32 1 0 4.989786 8.118156 0.467344 33 1 0 4.646970 5.111123 3.311736 34 1 0 1.269192 6.266406 3.229061 35 1 0 -0.182932 9.937137 1.649702 36 1 0 2.643805 8.886337 6.628801 37 1 0 1.608232 4.622607 9.985543 38 1 0 1.201756 5.377085 12.017793 39 1 0 0.545713 6.235933 14.214098 40 1 0 0.599887 10.240731 12.676268 41 1 0 1.258052 9.368506 10.456529 42 1 0 4.749551 8.536196 5.018571 43 1 0 5.061616 6.838367 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178492 5.414289 4.155181 4.674315 7 N 6.501543 5.208721 3.440292 4.008272 4.628292 8 N 5.331054 5.307459 3.603093 2.867535 3.621907 9 N 2.596334 7.620942 4.733369 4.191211 4.231712 10 N 9.325027 14.566545 11.557792 11.686986 11.588167 11 C 7.252866 5.104799 4.637789 4.573453 5.105908 12 C 5.602190 5.277079 4.837831 3.007692 3.669306 13 C 4.277345 5.768661 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776588 2.478974 17 C 6.305837 1.345320 4.085901 4.159301 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807577 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964467 23 C 1.685121 8.373764 6.586203 4.421195 4.343520 24 C 2.555758 8.514424 6.054426 4.884879 4.846671 25 C 3.984066 9.734892 7.056298 6.340606 6.278205 26 C 4.669519 10.803796 8.406157 7.283019 7.187353 27 C 6.044476 11.975365 9.418766 8.619476 8.515888 28 C 6.747293 12.183397 9.274125 9.108668 9.022127 29 C 6.300291 11.252799 8.073995 8.381675 8.323715 30 C 4.995342 10.001178 6.874167 7.001872 6.960198 31 C 8.169613 13.489640 10.517253 10.531444 10.437391 32 H 8.280940 5.347734 5.182919 5.584501 6.052029 33 H 5.068597 5.662884 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642865 37 H 2.415970 9.137261 7.649909 5.191853 5.069032 38 H 4.378089 10.835404 8.786181 7.124109 7.015249 39 H 6.728628 12.826738 10.440966 9.400148 9.280533 40 H 7.132649 11.610319 8.207760 9.011880 8.966812 41 H 4.947326 9.335814 5.936809 6.572642 6.563633 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584632 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248752 3.177075 2.852587 4.620137 12.010650 16 C 4.125923 3.704906 3.434648 5.553263 12.861415 17 C 4.734512 4.266389 4.385356 6.594225 13.649165 18 C 5.438494 4.452885 4.868294 6.833473 13.621776 19 C 5.489444 3.987369 4.445072 6.121519 12.858654 20 C 4.917707 3.302699 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299951 10.457682 9.470558 3.707679 4.818551 27 C 12.611912 11.669989 10.732535 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127149 10.815419 10.104223 4.203852 3.501967 30 C 10.759382 9.499836 8.756148 2.822592 4.820111 31 C 14.395910 13.181446 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313439 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973787 4.108392 3.581974 5.760326 13.091451 35 H 6.242831 5.345092 5.871981 7.749685 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686678 38 H 11.165191 10.529763 9.450547 4.062801 5.616180 39 H 13.422010 12.580589 11.592796 5.805941 3.478751 40 H 12.606892 11.147348 10.546488 4.840099 3.483368 41 H 10.142614 8.740631 8.105195 2.458458 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064484 3.705583 3.552965 2.559184 1.394264 17 C 4.459353 4.652163 4.681713 3.823938 2.389019 18 C 4.824327 5.420014 5.066139 4.350311 2.790081 19 C 4.698575 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417961 22 C 6.775965 5.524659 3.588276 2.558660 3.596282 23 C 8.813088 7.231808 5.651255 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461002 10.047412 8.136054 7.274066 8.207311 27 C 12.716313 11.365981 9.369618 8.529810 9.398747 28 C 12.955046 11.788191 9.628093 8.811059 9.549139 29 C 11.975873 10.968654 8.711516 7.909245 8.541213 30 C 10.638035 9.598376 7.372901 6.539488 7.214832 31 C 14.323210 13.195161 10.999329 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266345 3.489342 3.786314 2.786846 2.173320 35 H 5.591687 6.363423 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656446 7.964419 6.560899 5.662737 6.774210 38 H 11.453025 9.893876 8.174707 7.318415 8.343834 39 H 13.594582 12.159143 10.247209 9.414886 10.327654 40 H 12.347321 11.495644 9.162513 8.401537 8.912018 41 H 9.913362 9.037581 6.737329 5.927988 6.480435 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406803 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817183 8.813712 9.057129 8.390308 7.384472 26 C 8.932697 9.965341 10.302355 9.705139 8.691421 27 C 10.153943 11.123631 11.369524 10.729154 9.772016 28 C 10.391220 11.259809 11.335119 10.601963 9.725826 29 C 9.455900 10.260486 10.221263 9.417120 8.582260 30 C 8.134821 8.996833 9.025941 8.239242 7.335580 31 C 11.748575 12.569064 12.582934 11.830870 11.007347 32 H 4.706574 4.813958 5.007573 4.962010 4.780690 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857246 4.845082 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973316 10.074163 10.549260 10.039884 8.983868 39 H 11.031517 12.025121 12.331274 11.733337 10.765470 40 H 9.872037 10.579098 10.399835 9.532346 8.788149 41 H 7.472496 8.266537 8.182464 7.322480 6.456847 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395573 5.620641 6.103747 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500890 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153502 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753983 34 H 3.869496 4.581444 6.217316 6.556874 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192237 4.832313 2.704944 2.735571 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933628 6.173890 5.897972 4.612335 3.394989 41 H 4.460967 3.762816 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901558 7.094181 43 H 2.826470 3.561694 5.291477 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434491 13.670142 13.855000 12.829426 11.508834 33 H 9.625366 10.974685 11.514451 10.804060 9.431882 34 H 8.922482 10.199201 10.576860 9.754726 8.413730 35 H 11.135143 12.155774 12.068023 10.938063 9.798255 36 H 6.238316 7.306446 7.293368 6.203430 4.908006 37 H 2.876397 4.206575 5.251150 5.289071 4.302193 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292275 9.440318 9.551290 8.536417 7.252288 43 H 7.806072 9.058907 9.422072 8.615476 7.289893 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989878 3.570840 0.000000 35 H 13.271843 5.609249 7.027142 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821172 37 H 6.581517 10.688774 7.349304 6.961830 10.046827 38 H 4.567918 12.460960 9.366732 8.833869 11.410904 39 H 2.664446 14.569345 11.702436 11.008878 13.118455 40 H 2.667201 13.146649 11.418679 10.270976 11.058486 41 H 4.585073 10.736529 8.980988 7.865078 8.942034 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432927 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590569 2.205561 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525630 6.310316 4.944784 4.290253 0.000000 41 H 4.099305 4.782051 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459075 10.369242 8.874992 43 H 3.380085 6.114650 7.755269 9.875809 9.147345 41 42 43 41 H 0.000000 42 H 6.515727 0.000000 43 H 6.776027 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051578701 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 = 2822.8699401978 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1536. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1896 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1776. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3189 992. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000488 -0.000000122 -0.000000286 2 9 -0.000001646 0.000001445 0.000000650 3 9 0.000000287 -0.000000015 0.000000090 4 8 -0.000001074 0.000000056 -0.000000390 5 1 -0.000001182 0.000000324 -0.000000130 6 7 -0.000002001 -0.000000237 -0.000000920 7 7 -0.000001020 -0.000000343 -0.000000666 8 7 -0.000001100 -0.000000400 -0.000000777 9 7 0.000000565 -0.000000145 0.000000107 10 7 0.000003101 -0.000000321 0.000000844 11 6 -0.000001577 -0.000000270 -0.000000762 12 6 -0.000001680 -0.000000372 -0.000000941 13 6 -0.000000615 -0.000000505 -0.000000691 14 6 -0.000000625 -0.000000073 -0.000000305 15 6 -0.000000635 0.000000328 0.000000064 16 6 -0.000001089 0.000000733 0.000000260 17 6 -0.000001131 0.000001158 0.000000533 18 6 -0.000000709 0.000001079 0.000000690 19 6 -0.000000269 0.000000760 0.000000478 20 6 -0.000000223 0.000000277 0.000000244 21 6 -0.000000042 -0.000000081 -0.000000077 22 6 0.000000019 -0.000000137 -0.000000097 23 6 -0.000000003 -0.000000187 -0.000000137 24 6 0.000000601 -0.000000167 0.000000023 25 6 0.000001087 -0.000000218 0.000000219 26 6 0.000001107 -0.000000271 0.000000190 27 6 0.000001613 -0.000000317 0.000000319 28 6 0.000002129 -0.000000255 0.000000572 29 6 0.000002152 -0.000000202 0.000000599 30 6 0.000001619 -0.000000158 0.000000434 31 6 0.000002687 -0.000000282 0.000000733 32 1 -0.000001665 -0.000000162 -0.000000739 33 1 -0.000001847 -0.000000395 -0.000001017 34 1 -0.000001488 0.000000744 0.000000090 35 1 -0.000000696 0.000001415 0.000000967 36 1 0.000000348 -0.000000132 0.000000018 37 1 -0.000000113 -0.000000177 -0.000000208 38 1 0.000000708 -0.000000292 0.000000009 39 1 0.000001628 -0.000000345 0.000000298 40 1 0.000002538 -0.000000169 0.000000771 41 1 0.000001619 -0.000000128 0.000000478 42 1 -0.000000230 -0.000000639 -0.000000624 43 1 -0.000000664 -0.000000799 -0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003101 RMS 0.000000888 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 0.000000017 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 97 DE= 1.68D-11 DEPred=-4.63D-12 R=-3.64D+00 Trust test=-3.64D+00 RLast= 9.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00504 0.00594 0.00734 0.01137 Eigenvalues --- 0.01209 0.01293 0.01528 0.01627 0.01842 Eigenvalues --- 0.01858 0.01884 0.01936 0.02075 0.02119 Eigenvalues --- 0.02120 0.02148 0.02183 0.02188 0.02223 Eigenvalues --- 0.02229 0.02237 0.02254 0.02260 0.02291 Eigenvalues --- 0.02320 0.02363 0.02460 0.02494 0.02523 Eigenvalues --- 0.02622 0.03479 0.03778 0.04724 0.05352 Eigenvalues --- 0.05577 0.06440 0.06900 0.07048 0.07574 Eigenvalues --- 0.07900 0.08202 0.09301 0.12261 0.12831 Eigenvalues --- 0.15471 0.15768 0.15911 0.15973 0.15999 Eigenvalues --- 0.16003 0.16004 0.16016 0.16142 0.16159 Eigenvalues --- 0.16313 0.17543 0.19753 0.21676 0.22060 Eigenvalues --- 0.22637 0.23006 0.23474 0.23618 0.23688 Eigenvalues --- 0.23968 0.24376 0.24791 0.24887 0.24983 Eigenvalues --- 0.25308 0.25515 0.25853 0.26178 0.26952 Eigenvalues --- 0.28338 0.29689 0.32805 0.33773 0.34851 Eigenvalues --- 0.34906 0.35424 0.35508 0.35805 0.35868 Eigenvalues --- 0.35879 0.35918 0.35955 0.36112 0.36251 Eigenvalues --- 0.36361 0.36465 0.36999 0.38449 0.40854 Eigenvalues --- 0.41181 0.41504 0.42200 0.42490 0.42982 Eigenvalues --- 0.43771 0.45140 0.45283 0.46239 0.46590 Eigenvalues --- 0.46788 0.47257 0.47393 0.48068 0.49984 Eigenvalues --- 0.50547 0.52207 0.52436 0.52747 0.53550 Eigenvalues --- 0.53856 0.54729 0.55629 0.56915 0.57042 Eigenvalues --- 0.61015 0.67265 1.28836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-6.06826559D-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= 9.96959120D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 -0.00000 0.00000 -0.00000 -0.00000 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0.83854 D26 0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 0.00000 0.00000 -2.93627 D33 -2.99295 -0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 -0.00000 0.00000 0.00000 0.00000 -0.89022 D37 -2.98596 0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 -0.00000 0.00000 -0.00000 -0.00000 1.03035 D45 0.09162 -0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 0.00000 0.00000 -3.03115 D47 -1.97014 -0.00000 0.00000 0.00000 0.00000 -1.97014 D48 1.19028 -0.00000 0.00000 0.00000 0.00000 1.19028 D49 2.21914 -0.00000 0.00000 -0.00000 -0.00000 2.21914 D50 -0.90362 -0.00000 0.00000 0.00000 0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D53 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 0.00000 0.00000 3.04243 D55 0.04918 0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 -0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 0.00000 0.00000 0.00000 0.00000 -0.06331 D61 0.06371 0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 -0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00001 -0.00001 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07503 -0.00000 0.00000 -0.00006 -0.00006 -3.07508 D80 0.06711 -0.00000 0.00000 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-0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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=-6.803528D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233489 5.334818 7.763218 2 9 0 -0.209882 7.357437 1.458848 3 9 0 3.035376 10.100014 4.839440 4 8 0 2.786687 5.893094 5.091418 5 1 0 1.841228 5.708164 5.039603 6 7 0 4.846993 6.242499 1.499958 7 7 0 4.806156 8.242560 2.548193 8 7 0 4.711676 7.233170 3.441761 9 7 0 1.918375 7.707936 8.768187 10 7 0 -0.159770 9.190525 15.909505 11 6 0 4.889048 7.595876 1.403997 12 6 0 4.725138 6.052930 2.797279 13 6 0 4.466993 7.506999 4.832558 14 6 0 2.978498 7.285977 5.179772 15 6 0 2.077010 8.054421 4.163792 16 6 0 1.283489 7.344917 3.263292 17 6 0 0.549881 8.050005 2.326601 18 6 0 0.525032 9.443444 2.307307 19 6 0 1.348601 10.127427 3.174046 20 6 0 2.124179 9.440045 4.058438 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252300 7.097362 7.625953 23 6 0 1.777294 5.495467 9.377440 24 6 0 1.657978 6.836583 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068338 6.441360 12.147554 27 6 0 0.700252 6.918349 13.391479 28 6 0 0.530013 8.292026 13.583791 29 6 0 0.732308 9.179792 12.523082 30 6 0 1.099849 8.692676 11.283602 31 6 0 0.149368 8.788418 14.867561 32 1 0 4.989775 8.118168 0.467341 33 1 0 4.646988 5.111135 3.311737 34 1 0 1.269201 6.266393 3.229063 35 1 0 -0.182952 9.937111 1.649701 36 1 0 2.643797 8.886339 6.628800 37 1 0 1.608257 4.622605 9.985547 38 1 0 1.201649 5.377076 12.017768 39 1 0 0.545607 6.235926 14.214071 40 1 0 0.599991 10.240741 12.676292 41 1 0 1.258157 9.368514 10.456555 42 1 0 4.749544 8.536211 5.018568 43 1 0 5.061621 6.838385 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414288 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008272 4.628292 8 N 5.331055 5.307459 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325028 14.566544 11.557788 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669308 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835112 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085900 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753241 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170585 2.856519 2.964466 23 C 1.685121 8.373762 6.586203 4.421195 4.343518 24 C 2.555758 8.514423 6.054425 4.884880 4.846670 25 C 3.984066 9.734890 7.056297 6.340606 6.278204 26 C 4.669520 10.803771 8.406159 7.283019 7.187343 27 C 6.044477 11.975342 9.418766 8.619476 8.515879 28 C 6.747294 12.183396 9.274122 9.108669 9.022126 29 C 6.300292 11.252821 8.073988 8.381676 8.323723 30 C 4.995343 10.001202 6.874161 7.001873 6.960207 31 C 8.169615 13.489639 10.517249 10.531445 10.437390 32 H 8.280940 5.347731 5.182918 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348769 34 H 4.728239 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368008 3.642864 37 H 2.415969 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835361 8.786187 7.124110 7.015231 39 H 6.728629 12.826701 10.440969 9.400147 9.280519 40 H 7.132650 11.610357 8.207750 9.011881 8.966825 41 H 4.947327 9.335861 5.936799 6.572644 6.563650 42 H 4.910453 6.217477 2.327217 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033137 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441607 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852586 4.620137 12.010648 16 C 4.125922 3.704904 3.434648 5.553263 12.861414 17 C 4.734511 4.266387 4.385355 6.594225 13.649163 18 C 5.438493 4.452883 4.868293 6.833473 13.621773 19 C 5.489443 3.987368 4.445072 6.121518 12.858650 20 C 4.917706 3.302698 3.456259 5.022378 12.071721 21 C 5.696988 4.538539 3.751297 2.372850 9.903988 22 C 6.707536 5.798043 4.855352 1.337537 8.877874 23 C 8.487393 7.959845 6.845619 2.299155 7.750713 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299959 10.457692 9.470570 3.707681 4.818551 27 C 12.611919 11.669997 10.732545 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127143 10.815408 10.104212 4.203850 3.501968 30 C 10.759375 9.499825 8.756136 2.822589 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581974 5.760326 13.091452 35 H 6.242830 5.345090 5.871980 7.749686 14.279353 36 H 6.176486 4.662788 4.143224 2.547910 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686683 38 H 11.165206 10.529782 9.450570 4.062805 5.616180 39 H 13.422021 12.580603 11.592812 5.805942 3.478751 40 H 12.606880 11.147329 10.546469 4.840096 3.483368 41 H 10.142601 8.740610 8.105173 2.458454 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964196 43 H 4.002418 3.235544 2.078259 4.651191 11.922920 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813089 7.231809 5.651257 4.719029 5.815514 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002074 26 C 11.461010 10.047422 8.136068 7.274068 8.207303 27 C 12.716320 11.365990 9.369631 8.529812 9.398740 28 C 12.955045 11.788191 9.628092 8.811058 9.549137 29 C 11.975865 10.968646 8.711502 7.909242 8.541218 30 C 10.638026 9.598367 7.372887 6.539485 7.214839 31 C 14.323208 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075989 2.843494 3.317130 3.999215 34 H 4.266343 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662629 37 H 9.656445 7.964419 6.560899 5.662737 6.774210 38 H 11.453040 9.893895 8.174735 7.318421 8.343822 39 H 13.594593 12.159157 10.247229 9.414889 10.327644 40 H 12.347306 11.495630 9.162490 8.401532 8.912028 41 H 9.913346 9.037564 6.737300 5.927982 6.480449 42 H 3.737488 3.331877 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475790 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599114 8.193989 7.753769 6.631124 24 C 6.516883 7.602628 7.966541 7.359497 6.275646 25 C 7.817182 8.813711 9.057128 8.390306 7.384470 26 C 8.932682 9.965322 10.302336 9.705126 8.691415 27 C 10.153930 11.123613 11.369506 10.729141 9.772009 28 C 10.391219 11.259808 11.335116 10.601961 9.725824 29 C 9.455913 10.260503 10.221278 9.417128 8.582262 30 C 8.134836 8.996852 9.025959 8.239253 7.335584 31 C 11.748574 12.569063 12.582931 11.830866 11.007344 32 H 4.706571 4.813954 5.007570 4.962008 4.780688 33 H 4.037976 5.137484 6.063687 6.005123 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259832 8.457345 9.130675 8.761680 7.655359 38 H 8.973291 10.074128 10.549228 10.039863 8.983858 39 H 11.031496 12.025092 12.331246 11.733317 10.765461 40 H 9.872059 10.579127 10.399863 9.532363 8.788155 41 H 7.472525 8.266575 8.182501 7.322504 6.456858 42 H 4.063707 5.012011 5.101030 4.183377 2.937909 43 H 4.395573 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011415 4.719849 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202869 4.253500 2.785637 29 C 6.454685 5.534326 4.955937 3.747019 2.414340 30 C 5.092269 4.153500 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319031 6.721280 7.304545 8.753985 34 H 3.869497 4.581445 6.217316 6.556874 7.921770 35 H 5.999228 7.050547 9.126265 8.866190 9.894420 36 H 1.080597 2.085192 4.450154 3.861634 4.914792 37 H 4.829346 3.479496 1.077151 2.227080 2.930858 38 H 6.192244 4.832317 2.704943 2.735573 2.158525 39 H 8.138345 6.859896 5.045625 4.640086 3.394282 40 H 6.933623 6.173887 5.897974 4.612335 3.394990 41 H 4.460960 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482146 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434497 13.670147 13.854998 12.829418 11.508826 33 H 9.625377 10.974695 11.514453 10.804053 9.431874 34 H 8.922467 10.199188 10.576860 9.754739 8.413746 35 H 11.135120 12.155752 12.068020 10.938082 9.798277 36 H 6.238320 7.306448 7.293366 6.203424 4.908000 37 H 2.876397 4.206577 5.251154 5.289077 4.302198 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292292 9.440332 9.551288 8.536399 7.252268 43 H 7.806094 9.058925 9.422073 8.615458 7.289873 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961157 4.989875 3.570840 0.000000 35 H 13.271840 5.609245 7.027142 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506866 5.821172 37 H 6.581521 10.688773 7.349305 6.961829 10.046827 38 H 4.567918 12.460973 9.366753 8.833843 11.410865 39 H 2.664446 14.569353 11.702451 11.008856 13.118421 40 H 2.667201 13.146635 11.418666 10.270999 11.058522 41 H 4.585073 10.736514 8.980973 7.865108 8.942079 42 H 10.873265 4.576695 3.828176 4.524068 6.135251 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590577 2.205557 0.000000 39 H 8.304423 4.648919 2.447808 0.000000 40 H 6.525620 6.310323 4.944784 4.290253 0.000000 41 H 4.099293 4.782057 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459107 10.369266 8.874962 43 H 3.380085 6.114650 7.755310 9.875839 9.147314 41 42 43 41 H 0.000000 42 H 6.515690 0.000000 43 H 6.775988 1.779838 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): 0.3357449 0.0584791 0.0557241 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 2822.9052131888 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 = 2822.8699955150 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2287. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3333 2676. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2287. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2621 607. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000543 -0.000000166 -0.000000342 2 9 -0.000001619 0.000001478 0.000000674 3 9 0.000000228 -0.000000030 0.000000050 4 8 -0.000001109 -0.000000014 -0.000000380 5 1 -0.000001136 0.000000339 -0.000000135 6 7 -0.000002033 -0.000000268 -0.000000898 7 7 -0.000001080 -0.000000343 -0.000000681 8 7 -0.000001098 -0.000000437 -0.000000725 9 7 0.000000559 -0.000000157 0.000000078 10 7 0.000003096 -0.000000309 0.000000872 11 6 -0.000001507 -0.000000243 -0.000000763 12 6 -0.000001685 -0.000000356 -0.000000985 13 6 -0.000000605 -0.000000514 -0.000000687 14 6 -0.000000526 -0.000000102 -0.000000226 15 6 -0.000000659 0.000000456 0.000000061 16 6 -0.000001162 0.000000714 0.000000203 17 6 -0.000001183 0.000001006 0.000000471 18 6 -0.000000684 0.000001146 0.000000697 19 6 -0.000000152 0.000000679 0.000000613 20 6 -0.000000213 0.000000405 0.000000191 21 6 -0.000000050 -0.000000122 -0.000000078 22 6 0.000000078 -0.000000055 -0.000000086 23 6 0.000000023 -0.000000139 -0.000000094 24 6 0.000000522 -0.000000184 0.000000021 25 6 0.000001113 -0.000000218 0.000000242 26 6 0.000001117 -0.000000260 0.000000169 27 6 0.000001647 -0.000000304 0.000000337 28 6 0.000002135 -0.000000252 0.000000553 29 6 0.000002121 -0.000000207 0.000000577 30 6 0.000001609 -0.000000167 0.000000456 31 6 0.000002685 -0.000000301 0.000000705 32 1 -0.000001665 -0.000000162 -0.000000738 33 1 -0.000001860 -0.000000389 -0.000001005 34 1 -0.000001486 0.000000749 0.000000099 35 1 -0.000000731 0.000001424 0.000000939 36 1 0.000000363 -0.000000131 0.000000011 37 1 -0.000000110 -0.000000190 -0.000000193 38 1 0.000000735 -0.000000300 0.000000006 39 1 0.000001640 -0.000000341 0.000000299 40 1 0.000002525 -0.000000183 0.000000767 41 1 0.000001595 -0.000000132 0.000000470 42 1 -0.000000221 -0.000000639 -0.000000622 43 1 -0.000000675 -0.000000781 -0.000000925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003096 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 98 DE= -1.50D-11 DEPred=-6.80D-12 R= 2.21D+00 Trust test= 2.21D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00101 0.00501 0.00591 0.00737 0.01135 Eigenvalues --- 0.01206 0.01288 0.01530 0.01626 0.01842 Eigenvalues --- 0.01865 0.01889 0.01929 0.02076 0.02119 Eigenvalues --- 0.02121 0.02152 0.02183 0.02188 0.02223 Eigenvalues --- 0.02229 0.02238 0.02254 0.02260 0.02295 Eigenvalues --- 0.02322 0.02362 0.02460 0.02494 0.02523 Eigenvalues --- 0.02623 0.03479 0.03777 0.04746 0.05353 Eigenvalues --- 0.05577 0.06442 0.06905 0.07057 0.07573 Eigenvalues --- 0.07905 0.08206 0.09303 0.12266 0.12832 Eigenvalues --- 0.15474 0.15775 0.15912 0.15972 0.15999 Eigenvalues --- 0.16003 0.16004 0.16015 0.16142 0.16160 Eigenvalues --- 0.16314 0.17547 0.19744 0.21671 0.22060 Eigenvalues --- 0.22652 0.23006 0.23466 0.23620 0.23697 Eigenvalues --- 0.23968 0.24377 0.24803 0.24888 0.24981 Eigenvalues --- 0.25307 0.25521 0.25853 0.26176 0.26963 Eigenvalues --- 0.28350 0.29679 0.32810 0.33794 0.34858 Eigenvalues --- 0.34905 0.35421 0.35511 0.35805 0.35867 Eigenvalues --- 0.35879 0.35918 0.35955 0.36112 0.36252 Eigenvalues --- 0.36361 0.36467 0.36995 0.38465 0.40859 Eigenvalues --- 0.41172 0.41486 0.42200 0.42491 0.42982 Eigenvalues --- 0.43772 0.45138 0.45275 0.46239 0.46582 Eigenvalues --- 0.46788 0.47257 0.47396 0.48081 0.49985 Eigenvalues --- 0.50549 0.52195 0.52447 0.52747 0.53557 Eigenvalues --- 0.53856 0.54725 0.55616 0.56929 0.57043 Eigenvalues --- 0.61022 0.67293 1.28833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-8.38283655D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00849787D-03 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 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00001 0.00001 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07508 0.00000 0.00000 0.00006 0.00006 -3.07502 D80 0.06706 0.00000 0.00000 0.00006 0.00006 0.06712 D81 0.07810 0.00000 0.00000 0.00006 0.00006 0.07816 D82 -3.06294 0.00000 0.00000 0.00006 0.00006 -3.06288 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00001 0.00001 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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 0.000036 0.000004 NO Predicted change in Energy=-8.323513D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233469 5.334818 7.763214 2 9 0 -0.209881 7.357466 1.458846 3 9 0 3.035398 10.100011 4.839443 4 8 0 2.786674 5.893093 5.091416 5 1 0 1.841214 5.708170 5.039598 6 7 0 4.846987 6.242486 1.499958 7 7 0 4.806166 8.242546 2.548196 8 7 0 4.711675 7.233156 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159766 9.190522 15.909507 11 6 0 4.889054 7.595862 1.403999 12 6 0 4.725128 6.052916 2.797279 13 6 0 4.466993 7.506985 4.832559 14 6 0 2.978496 7.285974 5.179771 15 6 0 2.077015 8.054428 4.163792 16 6 0 1.283489 7.344931 3.263291 17 6 0 0.549887 8.050027 2.326601 18 6 0 0.525050 9.443466 2.307309 19 6 0 1.348624 10.127441 3.174049 20 6 0 2.124195 9.440051 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252294 7.097362 7.625952 23 6 0 1.777277 5.495467 9.377436 24 6 0 1.657971 6.836585 9.749516 25 6 0 1.270648 7.320233 11.080424 26 6 0 1.068400 6.441365 12.147569 27 6 0 0.700316 6.918353 13.391495 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732245 9.179786 12.523067 30 6 0 1.099785 8.692671 11.283586 31 6 0 0.149371 8.788415 14.867563 32 1 0 4.989787 8.118155 0.467344 33 1 0 4.646969 5.111122 3.311736 34 1 0 1.269191 6.266407 3.229061 35 1 0 -0.182930 9.937139 1.649703 36 1 0 2.643806 8.886337 6.628801 37 1 0 1.608230 4.622607 9.985542 38 1 0 1.201765 5.377086 12.017795 39 1 0 0.545722 6.235933 14.214100 40 1 0 0.599878 10.240731 12.676266 41 1 0 1.258043 9.368505 10.456527 42 1 0 4.749552 8.536195 5.018571 43 1 0 5.061616 6.838366 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221791 0.000000 5 H 2.776930 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178492 5.414288 4.155181 4.674315 7 N 6.501543 5.208721 3.440292 4.008272 4.628292 8 N 5.331054 5.307459 3.603093 2.867535 3.621907 9 N 2.596334 7.620941 4.733369 4.191211 4.231712 10 N 9.325027 14.566545 11.557792 11.686986 11.588167 11 C 7.252866 5.104800 4.637789 4.573453 5.105908 12 C 5.602190 5.277079 4.837830 3.007692 3.669306 13 C 4.277345 5.768661 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515464 16 C 5.019196 2.342292 3.625453 2.776588 2.478974 17 C 6.305836 1.345320 4.085901 4.159301 3.809485 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807577 2.859252 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964467 23 C 1.685121 8.373763 6.586203 4.421195 4.343520 24 C 2.555758 8.514423 6.054426 4.884879 4.846671 25 C 3.984066 9.734891 7.056298 6.340606 6.278205 26 C 4.669518 10.803797 8.406156 7.283019 7.187354 27 C 6.044476 11.975366 9.418766 8.619476 8.515889 28 C 6.747292 12.183396 9.274125 9.108668 9.022127 29 C 6.300291 11.252797 8.073995 8.381675 8.323715 30 C 4.995342 10.001176 6.874167 7.001872 6.960197 31 C 8.169613 13.489639 10.517253 10.531444 10.437391 32 H 8.280940 5.347735 5.182919 5.584501 6.052029 33 H 5.068597 5.662884 5.460776 2.690620 3.348766 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024672 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642865 37 H 2.415970 9.137261 7.649909 5.191853 5.069033 38 H 4.378089 10.835408 8.786180 7.124109 7.015251 39 H 6.728628 12.826741 10.440966 9.400148 9.280534 40 H 7.132649 11.610316 8.207761 9.011880 8.966811 41 H 4.947326 9.335810 5.936810 6.572642 6.563631 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633476 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441610 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584632 2.423717 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248752 3.177075 2.852587 4.620137 12.010650 16 C 4.125924 3.704906 3.434648 5.553262 12.861415 17 C 4.734513 4.266390 4.385356 6.594225 13.649164 18 C 5.438495 4.452886 4.868294 6.833472 13.621775 19 C 5.489444 3.987370 4.445073 6.121518 12.858653 20 C 4.917707 3.302699 3.456259 5.022378 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299156 7.750710 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299951 10.457681 9.470557 3.707679 4.818551 27 C 12.611912 11.669988 10.732534 4.845832 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127150 10.815420 10.104224 4.203852 3.501967 30 C 10.759382 9.499837 8.756149 2.822592 4.820111 31 C 14.395910 13.181446 12.400902 6.441988 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313439 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973788 4.108393 3.581974 5.760326 13.091451 35 H 6.242832 5.345093 5.871981 7.749685 14.279355 36 H 6.176486 4.662789 4.143224 2.547911 9.699694 37 H 9.225979 8.868195 7.698532 3.331277 7.686678 38 H 11.165189 10.529761 9.450545 4.062801 5.616181 39 H 13.422009 12.580588 11.592794 5.805941 3.478751 40 H 12.606893 11.147349 10.546489 4.840099 3.483368 41 H 10.142615 8.740633 8.105197 2.458459 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242962 3.201160 1.544353 0.000000 15 C 3.966650 3.589695 2.541444 1.560577 0.000000 16 C 4.064485 3.705583 3.552966 2.559184 1.394264 17 C 4.459353 4.652164 4.681714 3.823938 2.389019 18 C 4.824328 5.420014 5.066139 4.350311 2.790081 19 C 4.698575 5.305138 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417961 22 C 6.775966 5.524659 3.588276 2.558660 3.596282 23 C 8.813088 7.231808 5.651255 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461002 10.047411 8.136052 7.274066 8.207311 27 C 12.716313 11.365980 9.369617 8.529810 9.398748 28 C 12.955047 11.788191 9.628093 8.811059 9.549139 29 C 11.975874 10.968655 8.711517 7.909245 8.541212 30 C 10.638035 9.598376 7.372903 6.539488 7.214831 31 C 14.323210 13.195161 10.999329 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075989 2.843494 3.317129 3.999214 34 H 4.266346 3.489342 3.786314 2.786846 2.173320 35 H 5.591688 6.363423 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656446 7.964419 6.560900 5.662737 6.774210 38 H 11.453023 9.893874 8.174705 7.318415 8.343835 39 H 13.594581 12.159142 10.247207 9.414885 10.327655 40 H 12.347322 11.495645 9.162515 8.401538 8.912017 41 H 9.913363 9.037582 6.737331 5.927988 6.480434 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647024 6.064284 5.460535 4.269864 23 C 6.406802 7.599115 8.193990 7.753769 6.631124 24 C 6.516884 7.602629 7.966542 7.359497 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384472 26 C 8.932698 9.965343 10.302357 9.705140 8.691422 27 C 10.153944 11.123632 11.369525 10.729155 9.772016 28 C 10.391220 11.259809 11.335118 10.601963 9.725826 29 C 9.455899 10.260484 10.221261 9.417118 8.582259 30 C 8.134819 8.996831 9.025939 8.239240 7.335579 31 C 11.748575 12.569064 12.582933 11.830870 11.007347 32 H 4.706575 4.813959 5.007575 4.962011 4.780690 33 H 4.037976 5.137483 6.063687 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857246 4.845082 3.892705 2.680177 37 H 7.259833 8.457345 9.130675 8.761680 7.655359 38 H 8.973318 10.074165 10.549262 10.039885 8.983868 39 H 11.031518 12.025123 12.331276 11.733338 10.765471 40 H 9.872035 10.579095 10.399832 9.532344 8.788148 41 H 7.472493 8.266533 8.182460 7.322478 6.456845 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395574 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011411 4.719847 3.011787 2.500889 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397390 6.315799 5.202866 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092274 4.153502 3.783453 2.471842 1.397876 31 C 8.775264 7.728058 6.605685 5.681542 4.213698 32 H 6.491697 7.731854 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753983 34 H 3.869496 4.581444 6.217316 6.556874 7.921771 35 H 5.999228 7.050546 9.126265 8.866190 9.894422 36 H 1.080597 2.085192 4.450153 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192237 4.832313 2.704944 2.735571 2.158525 39 H 8.138341 6.859894 5.045625 4.640085 3.394282 40 H 6.933629 6.173890 5.897971 4.612335 3.394989 41 H 4.460968 3.762816 4.053944 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901558 7.094180 43 H 2.826470 3.561694 5.291477 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434491 13.670142 13.855000 12.829427 11.508835 33 H 9.625365 10.974684 11.514451 10.804060 9.431882 34 H 8.922483 10.199202 10.576859 9.754724 8.413729 35 H 11.135144 12.155775 12.068022 10.938061 9.798253 36 H 6.238316 7.306446 7.293368 6.203431 4.908007 37 H 2.876397 4.206575 5.251149 5.289070 4.302192 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292274 9.440317 9.551290 8.536418 7.252289 43 H 7.806070 9.058905 9.422072 8.615477 7.289895 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989878 3.570840 0.000000 35 H 13.271843 5.609250 7.027142 4.251741 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821172 37 H 6.581516 10.688774 7.349304 6.961829 10.046827 38 H 4.567919 12.460959 9.366730 8.833872 11.410907 39 H 2.664446 14.569344 11.702434 11.008879 13.118457 40 H 2.667201 13.146650 11.418680 10.270974 11.058482 41 H 4.585073 10.736530 8.980989 7.865075 8.942030 42 H 10.873267 4.576695 3.828176 4.524068 6.135251 43 H 10.797531 5.146774 2.781332 4.432927 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590568 2.205562 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525631 6.310315 4.944784 4.290253 0.000000 41 H 4.099306 4.782051 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459072 10.369240 8.874995 43 H 3.380085 6.114650 7.755266 9.875806 9.147348 41 42 43 41 H 0.000000 42 H 6.515730 0.000000 43 H 6.776031 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051451676 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 = 2822.8699274962 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000054 0.000031 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1878 1835. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2962 851. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000483 -0.000000124 -0.000000289 2 9 -0.000001649 0.000001444 0.000000652 3 9 0.000000294 -0.000000011 0.000000098 4 8 -0.000001071 0.000000073 -0.000000394 5 1 -0.000001188 0.000000321 -0.000000127 6 7 -0.000002010 -0.000000238 -0.000000913 7 7 -0.000001021 -0.000000337 -0.000000662 8 7 -0.000001096 -0.000000389 -0.000000776 9 7 0.000000561 -0.000000147 0.000000121 10 7 0.000003097 -0.000000323 0.000000840 11 6 -0.000001573 -0.000000281 -0.000000755 12 6 -0.000001675 -0.000000379 -0.000000954 13 6 -0.000000609 -0.000000500 -0.000000704 14 6 -0.000000630 -0.000000088 -0.000000315 15 6 -0.000000640 0.000000331 0.000000054 16 6 -0.000001081 0.000000727 0.000000272 17 6 -0.000001125 0.000001167 0.000000536 18 6 -0.000000714 0.000001073 0.000000687 19 6 -0.000000277 0.000000771 0.000000467 20 6 -0.000000228 0.000000256 0.000000249 21 6 -0.000000044 -0.000000068 -0.000000061 22 6 0.000000014 -0.000000143 -0.000000104 23 6 -0.000000006 -0.000000189 -0.000000129 24 6 0.000000616 -0.000000164 0.000000009 25 6 0.000001081 -0.000000223 0.000000218 26 6 0.000001106 -0.000000269 0.000000196 27 6 0.000001610 -0.000000328 0.000000312 28 6 0.000002124 -0.000000251 0.000000577 29 6 0.000002159 -0.000000203 0.000000594 30 6 0.000001618 -0.000000153 0.000000436 31 6 0.000002694 -0.000000279 0.000000738 32 1 -0.000001666 -0.000000162 -0.000000736 33 1 -0.000001844 -0.000000396 -0.000001021 34 1 -0.000001485 0.000000744 0.000000089 35 1 -0.000000690 0.000001415 0.000000969 36 1 0.000000347 -0.000000135 0.000000016 37 1 -0.000000114 -0.000000172 -0.000000212 38 1 0.000000705 -0.000000290 0.000000010 39 1 0.000001626 -0.000000345 0.000000298 40 1 0.000002539 -0.000000167 0.000000772 41 1 0.000001623 -0.000000129 0.000000480 42 1 -0.000000233 -0.000000641 -0.000000623 43 1 -0.000000665 -0.000000801 -0.000000912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003097 RMS 0.000000888 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 0.000000021 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 99 DE= 2.00D-11 DEPred=-8.32D-12 R=-2.40D+00 Trust test=-2.40D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00100 0.00504 0.00595 0.00732 0.01137 Eigenvalues --- 0.01209 0.01294 0.01527 0.01627 0.01842 Eigenvalues --- 0.01856 0.01883 0.01937 0.02075 0.02119 Eigenvalues --- 0.02120 0.02148 0.02183 0.02188 0.02223 Eigenvalues --- 0.02229 0.02237 0.02254 0.02260 0.02292 Eigenvalues --- 0.02320 0.02363 0.02460 0.02494 0.02524 Eigenvalues --- 0.02622 0.03480 0.03778 0.04721 0.05353 Eigenvalues --- 0.05577 0.06439 0.06900 0.07048 0.07574 Eigenvalues --- 0.07900 0.08202 0.09301 0.12261 0.12832 Eigenvalues --- 0.15471 0.15763 0.15911 0.15973 0.15999 Eigenvalues --- 0.16003 0.16004 0.16016 0.16142 0.16159 Eigenvalues --- 0.16313 0.17530 0.19752 0.21676 0.22060 Eigenvalues --- 0.22633 0.23006 0.23473 0.23616 0.23685 Eigenvalues --- 0.23968 0.24375 0.24792 0.24887 0.24983 Eigenvalues --- 0.25307 0.25514 0.25853 0.26179 0.26958 Eigenvalues --- 0.28347 0.29693 0.32798 0.33771 0.34850 Eigenvalues --- 0.34907 0.35425 0.35507 0.35805 0.35868 Eigenvalues --- 0.35879 0.35918 0.35955 0.36112 0.36252 Eigenvalues --- 0.36362 0.36466 0.37003 0.38441 0.40852 Eigenvalues --- 0.41180 0.41507 0.42199 0.42490 0.42982 Eigenvalues --- 0.43772 0.45141 0.45285 0.46240 0.46594 Eigenvalues --- 0.46789 0.47257 0.47393 0.48074 0.49986 Eigenvalues --- 0.50552 0.52201 0.52436 0.52747 0.53547 Eigenvalues --- 0.53859 0.54730 0.55628 0.56936 0.57043 Eigenvalues --- 0.61021 0.67263 1.28834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-9.58498192D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00054504D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00001 0.00001 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 -0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 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0.06705 D81 0.07816 -0.00000 0.00000 -0.00007 -0.00007 0.07809 D82 -3.06288 -0.00000 0.00000 -0.00007 -0.00007 -3.06295 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00001 -0.00001 0.00894 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00001 -0.00001 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14052 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00001 0.00001 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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 0.000042 0.000004 NO Predicted change in Energy=-1.056149D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233492 5.334818 7.763218 2 9 0 -0.209882 7.357433 1.458849 3 9 0 3.035374 10.100014 4.839440 4 8 0 2.786689 5.893094 5.091418 5 1 0 1.841230 5.708163 5.039604 6 7 0 4.846994 6.242501 1.499958 7 7 0 4.806155 8.242562 2.548193 8 7 0 4.711676 7.233172 3.441761 9 7 0 1.918375 7.707936 8.768187 10 7 0 -0.159770 9.190526 15.909504 11 6 0 4.889047 7.595878 1.403996 12 6 0 4.725140 6.052932 2.797279 13 6 0 4.466993 7.507001 4.832557 14 6 0 2.978498 7.285977 5.179772 15 6 0 2.077009 8.054420 4.163792 16 6 0 1.283489 7.344915 3.263292 17 6 0 0.549880 8.050002 2.326602 18 6 0 0.525029 9.443441 2.307308 19 6 0 1.348598 10.127425 3.174046 20 6 0 2.124177 9.440044 4.058438 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252301 7.097362 7.625954 23 6 0 1.777296 5.495466 9.377440 24 6 0 1.657978 6.836583 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068329 6.441360 12.147551 27 6 0 0.700243 6.918348 13.391476 28 6 0 0.530012 8.292026 13.583790 29 6 0 0.732317 9.179793 12.523084 30 6 0 1.099859 8.692677 11.283604 31 6 0 0.149368 8.788419 14.867561 32 1 0 4.989774 8.118170 0.467341 33 1 0 4.646991 5.111137 3.311737 34 1 0 1.269202 6.266390 3.229064 35 1 0 -0.182956 9.937107 1.649702 36 1 0 2.643796 8.886339 6.628799 37 1 0 1.608261 4.622604 9.985547 38 1 0 1.201632 5.377074 12.017764 39 1 0 0.545591 6.235925 14.214067 40 1 0 0.600007 10.240743 12.676296 41 1 0 1.258173 9.368515 10.456559 42 1 0 4.749543 8.536213 5.018568 43 1 0 5.061622 6.838387 5.451945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847096 5.178491 5.414288 4.155182 4.674316 7 N 6.501543 5.208719 3.440291 4.008272 4.628292 8 N 5.331055 5.307459 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325029 14.566543 11.557787 11.686987 11.588166 11 C 7.252867 5.104797 4.637787 4.573452 5.105908 12 C 5.602192 5.277079 4.837830 3.007693 3.669308 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835112 1.408801 1.950006 15 C 4.514044 3.610039 2.357841 2.456719 2.515464 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305836 1.345320 4.085900 4.159300 3.809485 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753241 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170585 2.856519 2.964466 23 C 1.685121 8.373761 6.586203 4.421195 4.343518 24 C 2.555758 8.514422 6.054425 4.884880 4.846670 25 C 3.984066 9.734890 7.056297 6.340606 6.278204 26 C 4.669520 10.803767 8.406159 7.283019 7.187341 27 C 6.044477 11.975338 9.418767 8.619476 8.515878 28 C 6.747294 12.183395 9.274121 9.108669 9.022127 29 C 6.300292 11.252823 8.073987 8.381676 8.323724 30 C 4.995343 10.001205 6.874160 7.001873 6.960208 31 C 8.169615 13.489638 10.517249 10.531445 10.437390 32 H 8.280940 5.347731 5.182917 5.584500 6.052029 33 H 5.068599 5.662885 5.460776 2.690622 3.348770 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024672 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368008 3.642864 37 H 2.415969 9.137260 7.649908 5.191853 5.069030 38 H 4.378091 10.835353 8.786189 7.124110 7.015228 39 H 6.728629 12.826695 10.440970 9.400147 9.280517 40 H 7.132650 11.610362 8.207749 9.011881 8.966827 41 H 4.947327 9.335868 5.936798 6.572644 6.563653 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033138 0.000000 10 N 15.536846 14.285786 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441607 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423717 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852586 4.620137 12.010648 16 C 4.125922 3.704904 3.434648 5.553263 12.861413 17 C 4.734511 4.266388 4.385355 6.594225 13.649162 18 C 5.438493 4.452884 4.868294 6.833472 13.621772 19 C 5.489443 3.987368 4.445072 6.121518 12.858649 20 C 4.917706 3.302697 3.456259 5.022378 12.071721 21 C 5.696988 4.538539 3.751297 2.372850 9.903988 22 C 6.707536 5.798043 4.855352 1.337537 8.877873 23 C 8.487393 7.959846 6.845619 2.299155 7.750713 24 C 8.864423 7.984164 7.019271 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299961 10.457694 9.470572 3.707681 4.818551 27 C 12.611920 11.669998 10.732547 4.845834 3.498983 28 C 12.994456 11.835212 11.021264 5.045667 2.586899 29 C 12.127142 10.815406 10.104210 4.203850 3.501968 30 C 10.759374 9.499823 8.756134 2.822589 4.820111 31 C 14.395909 13.181443 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860351 16.313435 33 H 2.145351 3.227097 2.126999 6.630351 14.087232 34 H 3.973786 4.108391 3.581974 5.760326 13.091451 35 H 6.242831 5.345091 5.871981 7.749685 14.279351 36 H 6.176486 4.662788 4.143224 2.547910 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686684 38 H 11.165208 10.529785 9.450574 4.062806 5.616180 39 H 13.422023 12.580605 11.592815 5.805942 3.478751 40 H 12.606878 11.147326 10.546466 4.840095 3.483368 41 H 10.142599 8.740606 8.105169 2.458453 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964196 43 H 4.002418 3.235545 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514620 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681713 3.823938 2.389019 18 C 4.824325 5.420014 5.066139 4.350311 2.790081 19 C 4.698573 5.305138 4.397917 3.841007 2.409882 20 C 4.253412 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813089 7.231810 5.651257 4.719029 5.815513 24 C 8.981318 7.639059 5.702326 4.777898 5.732281 25 C 10.334507 9.063666 7.020493 6.142932 7.002074 26 C 11.461011 10.047424 8.136071 7.274069 8.207302 27 C 12.716321 11.365991 9.369633 8.529812 9.398739 28 C 12.955045 11.788192 9.628092 8.811058 9.549137 29 C 11.975863 10.968645 8.711500 7.909242 8.541219 30 C 10.638025 9.598366 7.372884 6.539485 7.214840 31 C 14.323208 13.195161 10.999328 10.203654 10.900698 32 H 1.077153 3.124717 4.438687 5.190836 4.706593 33 H 3.141975 1.075989 2.843494 3.317130 3.999215 34 H 4.266344 3.489342 3.786314 2.786846 2.173320 35 H 5.591685 6.363423 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184689 2.662629 37 H 9.656445 7.964419 6.560899 5.662736 6.774209 38 H 11.453043 9.893899 8.174739 7.318422 8.343820 39 H 13.594595 12.159160 10.247232 9.414889 10.327642 40 H 12.347304 11.495628 9.162487 8.401532 8.912029 41 H 9.913344 9.037562 6.737296 5.927982 6.480451 42 H 3.737488 3.331877 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647025 6.064284 5.460535 4.269864 23 C 6.406801 7.599113 8.193988 7.753768 6.631123 24 C 6.516883 7.602628 7.966541 7.359496 6.275646 25 C 7.817181 8.813710 9.057126 8.390305 7.384470 26 C 8.932679 9.965318 10.302333 9.705123 8.691414 27 C 10.153928 11.123610 11.369502 10.729139 9.772008 28 C 10.391219 11.259807 11.335115 10.601960 9.725823 29 C 9.455914 10.260505 10.221280 9.417129 8.582263 30 C 8.134837 8.996854 9.025961 8.239254 7.335585 31 C 11.748573 12.569062 12.582930 11.830865 11.007344 32 H 4.706572 4.813955 5.007571 4.962008 4.780688 33 H 4.037976 5.137484 6.063687 6.005123 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259832 8.457344 9.130674 8.761679 7.655358 38 H 8.973286 10.074122 10.549222 10.039859 8.983856 39 H 11.031492 12.025087 12.331241 11.733314 10.765459 40 H 9.872062 10.579131 10.399867 9.532365 8.788156 41 H 7.472529 8.266581 8.182506 7.322507 6.456859 42 H 4.063707 5.012011 5.101030 4.183377 2.937909 43 H 4.395573 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011415 4.719849 3.011788 2.500890 1.397179 27 C 7.205674 5.973457 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202869 4.253500 2.785637 29 C 6.454685 5.534326 4.955938 3.747019 2.414340 30 C 5.092269 4.153500 3.783456 2.471842 1.397876 31 C 8.775262 7.728058 6.605688 5.681543 4.213698 32 H 6.491695 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319031 6.721280 7.304545 8.753986 34 H 3.869497 4.581445 6.217315 6.556873 7.921770 35 H 5.999228 7.050547 9.126264 8.866189 9.894419 36 H 1.080597 2.085192 4.450154 3.861634 4.914792 37 H 4.829346 3.479496 1.077151 2.227080 2.930858 38 H 6.192245 4.832318 2.704943 2.735573 2.158525 39 H 8.138345 6.859896 5.045625 4.640086 3.394282 40 H 6.933622 6.173887 5.897975 4.612335 3.394990 41 H 4.460959 3.762812 4.053948 2.659028 2.141221 42 H 2.691026 3.886511 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291479 5.482146 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434498 13.670148 13.854997 12.829417 11.508825 33 H 9.625379 10.974697 11.514453 10.804052 9.431873 34 H 8.922465 10.199186 10.576860 9.754741 8.413748 35 H 11.135115 12.155748 12.068019 10.938084 9.798279 36 H 6.238321 7.306448 7.293366 6.203423 4.907999 37 H 2.876397 4.206577 5.251155 5.289077 4.302199 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292295 9.440335 9.551288 8.536396 7.252265 43 H 7.806098 9.058928 9.422073 8.615455 7.289870 31 32 33 34 35 31 C 0.000000 32 H 15.206745 0.000000 33 H 12.933989 4.153353 0.000000 34 H 11.961156 4.989875 3.570841 0.000000 35 H 13.271839 5.609246 7.027142 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506866 5.821172 37 H 6.581522 10.688773 7.349305 6.961829 10.046826 38 H 4.567918 12.460975 9.366756 8.833838 11.410858 39 H 2.664446 14.569355 11.702454 11.008852 13.118414 40 H 2.667201 13.146633 11.418664 10.271002 11.058526 41 H 4.585073 10.736512 8.980970 7.865112 8.942085 42 H 10.873264 4.576696 3.828176 4.524068 6.135251 43 H 10.797531 5.146775 2.781331 4.432926 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590578 2.205556 0.000000 39 H 8.304423 4.648919 2.447808 0.000000 40 H 6.525619 6.310324 4.944784 4.290253 0.000000 41 H 4.099291 4.782058 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459112 10.369269 8.874958 43 H 3.380085 6.114650 7.755316 9.875843 9.147310 41 42 43 41 H 0.000000 42 H 6.515684 0.000000 43 H 6.775982 1.779838 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): 0.3357449 0.0584791 0.0557242 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 2822.9052161793 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 = 2822.8699985059 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2677. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 3309 2650. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2677. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2867 2675. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000553 -0.000000182 -0.000000360 2 9 -0.000001616 0.000001487 0.000000685 3 9 0.000000224 -0.000000023 0.000000052 4 8 -0.000001117 -0.000000017 -0.000000380 5 1 -0.000001128 0.000000340 -0.000000133 6 7 -0.000002050 -0.000000280 -0.000000883 7 7 -0.000001101 -0.000000335 -0.000000680 8 7 -0.000001089 -0.000000433 -0.000000706 9 7 0.000000553 -0.000000162 0.000000083 10 7 0.000003091 -0.000000307 0.000000877 11 6 -0.000001482 -0.000000250 -0.000000754 12 6 -0.000001684 -0.000000358 -0.000001019 13 6 -0.000000594 -0.000000509 -0.000000701 14 6 -0.000000505 -0.000000121 -0.000000217 15 6 -0.000000673 0.000000491 0.000000049 16 6 -0.000001171 0.000000704 0.000000204 17 6 -0.000001190 0.000000980 0.000000455 18 6 -0.000000684 0.000001156 0.000000698 19 6 -0.000000132 0.000000670 0.000000633 20 6 -0.000000220 0.000000410 0.000000178 21 6 -0.000000055 -0.000000121 -0.000000057 22 6 0.000000091 -0.000000036 -0.000000093 23 6 0.000000026 -0.000000130 -0.000000072 24 6 0.000000516 -0.000000188 0.000000000 25 6 0.000001115 -0.000000227 0.000000248 26 6 0.000001118 -0.000000256 0.000000172 27 6 0.000001653 -0.000000308 0.000000334 28 6 0.000002128 -0.000000244 0.000000561 29 6 0.000002118 -0.000000212 0.000000570 30 6 0.000001605 -0.000000158 0.000000465 31 6 0.000002696 -0.000000306 0.000000692 32 1 -0.000001667 -0.000000162 -0.000000734 33 1 -0.000001859 -0.000000387 -0.000001006 34 1 -0.000001482 0.000000752 0.000000100 35 1 -0.000000732 0.000001425 0.000000935 36 1 0.000000366 -0.000000135 0.000000007 37 1 -0.000000110 -0.000000189 -0.000000192 38 1 0.000000739 -0.000000299 0.000000006 39 1 0.000001641 -0.000000339 0.000000299 40 1 0.000002523 -0.000000185 0.000000767 41 1 0.000001592 -0.000000134 0.000000468 42 1 -0.000000222 -0.000000643 -0.000000621 43 1 -0.000000679 -0.000000778 -0.000000926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003091 RMS 0.000000888 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 0.000000027 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 100 DE= -2.27D-12 DEPred=-1.06D-11 R= 2.15D-01 Trust test= 2.15D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 -1 1 0 Eigenvalues --- 0.00102 0.00501 0.00591 0.00737 0.01134 Eigenvalues --- 0.01205 0.01288 0.01530 0.01626 0.01842 Eigenvalues --- 0.01866 0.01890 0.01929 0.02077 0.02119 Eigenvalues --- 0.02121 0.02153 0.02183 0.02188 0.02223 Eigenvalues --- 0.02229 0.02238 0.02254 0.02260 0.02297 Eigenvalues --- 0.02322 0.02362 0.02460 0.02494 0.02523 Eigenvalues --- 0.02623 0.03480 0.03776 0.04748 0.05354 Eigenvalues --- 0.05577 0.06441 0.06906 0.07058 0.07572 Eigenvalues --- 0.07906 0.08207 0.09303 0.12267 0.12832 Eigenvalues --- 0.15474 0.15773 0.15912 0.15972 0.15999 Eigenvalues --- 0.16003 0.16004 0.16015 0.16142 0.16160 Eigenvalues --- 0.16314 0.17536 0.19741 0.21668 0.22060 Eigenvalues --- 0.22652 0.23006 0.23464 0.23620 0.23696 Eigenvalues --- 0.23967 0.24376 0.24807 0.24888 0.24981 Eigenvalues --- 0.25306 0.25522 0.25853 0.26176 0.26971 Eigenvalues --- 0.28360 0.29681 0.32807 0.33797 0.34857 Eigenvalues --- 0.34904 0.35421 0.35511 0.35805 0.35867 Eigenvalues --- 0.35878 0.35917 0.35955 0.36112 0.36252 Eigenvalues --- 0.36362 0.36468 0.36997 0.38461 0.40859 Eigenvalues --- 0.41167 0.41483 0.42200 0.42492 0.42982 Eigenvalues --- 0.43773 0.45136 0.45275 0.46240 0.46583 Eigenvalues --- 0.46789 0.47257 0.47397 0.48089 0.49986 Eigenvalues --- 0.50553 0.52187 0.52450 0.52746 0.53554 Eigenvalues --- 0.53859 0.54725 0.55608 0.56950 0.57042 Eigenvalues --- 0.61028 0.67292 1.28830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.40346119D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01568850D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 -0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98141 -0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00001 0.00001 -3.12823 D78 0.00234 0.00000 0.00000 0.00001 0.00001 0.00234 D79 -3.07509 0.00000 0.00000 0.00008 0.00008 -3.07502 D80 0.06705 0.00000 0.00000 0.00007 0.00007 0.06712 D81 0.07809 0.00000 0.00000 0.00008 0.00008 0.07817 D82 -3.06295 0.00000 0.00000 0.00008 0.00008 -3.06287 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00894 0.00000 0.00000 0.00001 0.00001 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00001 0.00001 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00001 -0.00001 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.342723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233467 5.334817 7.763213 2 9 0 -0.209881 7.357470 1.458846 3 9 0 3.035401 10.100011 4.839444 4 8 0 2.786673 5.893093 5.091415 5 1 0 1.841212 5.708171 5.039597 6 7 0 4.846986 6.242485 1.499958 7 7 0 4.806167 8.242545 2.548196 8 7 0 4.711675 7.233154 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159765 9.190521 15.909508 11 6 0 4.889055 7.595861 1.403999 12 6 0 4.725127 6.052914 2.797279 13 6 0 4.466993 7.506984 4.832559 14 6 0 2.978496 7.285974 5.179771 15 6 0 2.077015 8.054428 4.163793 16 6 0 1.283488 7.344932 3.263291 17 6 0 0.549887 8.050029 2.326601 18 6 0 0.525051 9.443468 2.307309 19 6 0 1.348626 10.127442 3.174049 20 6 0 2.124198 9.440051 4.058441 21 6 0 2.626816 7.812875 6.505994 22 6 0 2.252293 7.097361 7.625952 23 6 0 1.777274 5.495467 9.377436 24 6 0 1.657970 6.836585 9.749516 25 6 0 1.270648 7.320233 11.080423 26 6 0 1.068407 6.441366 12.147570 27 6 0 0.700323 6.918353 13.391497 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732237 9.179786 12.523065 30 6 0 1.099777 8.692671 11.283584 31 6 0 0.149371 8.788415 14.867563 32 1 0 4.989789 8.118153 0.467344 33 1 0 4.646966 5.111120 3.311736 34 1 0 1.269190 6.266409 3.229060 35 1 0 -0.182929 9.937143 1.649704 36 1 0 2.643808 8.886336 6.628801 37 1 0 1.608226 4.622607 9.985542 38 1 0 1.201779 5.377087 12.017798 39 1 0 0.545736 6.235934 14.214103 40 1 0 0.599864 10.240729 12.676262 41 1 0 1.258030 9.368505 10.456524 42 1 0 4.749553 8.536193 5.018571 43 1 0 5.061615 6.838363 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221791 0.000000 5 H 2.776930 4.443979 4.555700 0.964768 0.000000 6 N 6.847095 5.178494 5.414288 4.155181 4.674315 7 N 6.501543 5.208722 3.440292 4.008272 4.628292 8 N 5.331054 5.307460 3.603092 2.867535 3.621907 9 N 2.596334 7.620941 4.733369 4.191211 4.231712 10 N 9.325027 14.566544 11.557793 11.686987 11.588167 11 C 7.252867 5.104801 4.637788 4.573453 5.105908 12 C 5.602190 5.277080 4.837830 3.007692 3.669306 13 C 4.277345 5.768661 2.961974 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515464 16 C 5.019196 2.342292 3.625453 2.776588 2.478973 17 C 6.305836 1.345320 4.085901 4.159301 3.809484 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807577 2.859252 2.390011 2.682773 22 C 1.767981 6.645536 4.170586 2.856519 2.964467 23 C 1.685121 8.373763 6.586203 4.421195 4.343521 24 C 2.555758 8.514423 6.054426 4.884879 4.846672 25 C 3.984065 9.734891 7.056298 6.340606 6.278206 26 C 4.669518 10.803800 8.406156 7.283019 7.187356 27 C 6.044476 11.975368 9.418765 8.619476 8.515890 28 C 6.747292 12.183396 9.274125 9.108668 9.022128 29 C 6.300290 11.252794 8.073996 8.381675 8.323714 30 C 4.995342 10.001172 6.874168 7.001872 6.960196 31 C 8.169613 13.489639 10.517254 10.531444 10.437391 32 H 8.280941 5.347737 5.182919 5.584501 6.052029 33 H 5.068597 5.662884 5.460775 2.690620 3.348766 34 H 4.728238 2.551809 4.517670 2.431149 1.979111 35 H 8.024672 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642865 37 H 2.415970 9.137260 7.649909 5.191853 5.069033 38 H 4.378089 10.835413 8.786180 7.124109 7.015253 39 H 6.728628 12.826745 10.440966 9.400148 9.280536 40 H 7.132649 11.610310 8.207763 9.011880 8.966810 41 H 4.947325 9.335803 5.936812 6.572642 6.563630 42 H 4.910454 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633476 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536847 14.285790 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441610 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584632 2.423717 1.438460 4.693080 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248752 3.177076 2.852587 4.620136 12.010650 16 C 4.125925 3.704907 3.434649 5.553262 12.861414 17 C 4.734514 4.266391 4.385356 6.594224 13.649164 18 C 5.438496 4.452887 4.868295 6.833472 13.621775 19 C 5.489445 3.987370 4.445073 6.121518 12.858653 20 C 4.917707 3.302699 3.456259 5.022378 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707537 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299156 7.750710 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299950 10.457680 9.470556 3.707679 4.818551 27 C 12.611911 11.669987 10.732533 4.845832 3.498983 28 C 12.994457 11.835214 11.021264 5.045667 2.586899 29 C 12.127151 10.815421 10.104225 4.203852 3.501967 30 C 10.759383 9.499839 8.756150 2.822592 4.820111 31 C 14.395910 13.181446 12.400903 6.441988 1.158837 32 H 2.145884 2.092639 3.115724 8.860353 16.313439 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973789 4.108393 3.581975 5.760326 13.091451 35 H 6.242834 5.345094 5.871982 7.749684 14.279355 36 H 6.176486 4.662789 4.143224 2.547910 9.699694 37 H 9.225980 8.868195 7.698532 3.331277 7.686677 38 H 11.165188 10.529759 9.450542 4.062801 5.616181 39 H 13.422008 12.580586 11.592792 5.805940 3.478751 40 H 12.606894 11.147351 10.546492 4.840100 3.483368 41 H 10.142617 8.740635 8.105200 2.458459 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964199 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242962 3.201160 1.544353 0.000000 15 C 3.966650 3.589695 2.541444 1.560577 0.000000 16 C 4.064486 3.705584 3.552966 2.559184 1.394264 17 C 4.459355 4.652164 4.681714 3.823938 2.389019 18 C 4.824329 5.420015 5.066139 4.350311 2.790081 19 C 4.698576 5.305138 4.397917 3.841007 2.409882 20 C 4.253415 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506033 1.469752 2.417961 22 C 6.775966 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231808 5.651255 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461001 10.047410 8.136050 7.274065 8.207312 27 C 12.716312 11.365979 9.369616 8.529809 9.398748 28 C 12.955047 11.788191 9.628093 8.811059 9.549138 29 C 11.975875 10.968656 8.711518 7.909246 8.541212 30 C 10.638037 9.598377 7.372904 6.539488 7.214830 31 C 14.323210 13.195161 10.999329 10.203656 10.900700 32 H 1.077153 3.124717 4.438687 5.190838 4.706596 33 H 3.141975 1.075989 2.843494 3.317128 3.999214 34 H 4.266347 3.489343 3.786315 2.786846 2.173320 35 H 5.591689 6.363424 6.136612 5.429979 3.869444 36 H 5.831382 5.200070 2.907422 2.184688 2.662629 37 H 9.656446 7.964419 6.560900 5.662737 6.774210 38 H 11.453021 9.893872 8.174701 7.318414 8.343836 39 H 13.594580 12.159140 10.247204 9.414885 10.327656 40 H 12.347324 11.495647 9.162518 8.401538 8.912016 41 H 9.913365 9.037584 6.737335 5.927989 6.480432 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673029 4.970433 4.253568 2.981752 22 C 4.475789 5.647024 6.064284 5.460535 4.269864 23 C 6.406802 7.599114 8.193989 7.753769 6.631124 24 C 6.516883 7.602629 7.966542 7.359497 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384472 26 C 8.932699 9.965345 10.302358 9.705141 8.691422 27 C 10.153945 11.123634 11.369526 10.729156 9.772017 28 C 10.391219 11.259809 11.335118 10.601963 9.725826 29 C 9.455897 10.260482 10.221258 9.417117 8.582258 30 C 8.134817 8.996828 9.025935 8.239238 7.335578 31 C 11.748574 12.569063 12.582933 11.830869 11.007347 32 H 4.706576 4.813960 5.007576 4.962012 4.780691 33 H 4.037976 5.137484 6.063687 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857246 4.845081 3.892704 2.680177 37 H 7.259832 8.457344 9.130675 8.761680 7.655359 38 H 8.973321 10.074169 10.549266 10.039887 8.983869 39 H 11.031521 12.025127 12.331279 11.733340 10.765472 40 H 9.872032 10.579090 10.399827 9.532341 8.788147 41 H 7.472489 8.266528 8.182455 7.322474 6.456844 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395574 5.620642 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011411 4.719847 3.011787 2.500889 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397390 6.315799 5.202866 4.253500 2.785636 29 C 6.454690 5.534328 4.955935 3.747019 2.414340 30 C 5.092274 4.153502 3.783453 2.471842 1.397876 31 C 8.775264 7.728058 6.605685 5.681542 4.213698 32 H 6.491697 7.731854 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753983 34 H 3.869496 4.581444 6.217316 6.556873 7.921770 35 H 5.999227 7.050546 9.126265 8.866189 9.894421 36 H 1.080597 2.085192 4.450153 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192236 4.832312 2.704944 2.735571 2.158525 39 H 8.138341 6.859893 5.045625 4.640085 3.394282 40 H 6.933630 6.173890 5.897971 4.612335 3.394989 41 H 4.460969 3.762817 4.053944 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901558 7.094180 43 H 2.826470 3.561695 5.291477 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434490 13.670141 13.855000 12.829428 11.508836 33 H 9.625363 10.974683 11.514451 10.804061 9.431883 34 H 8.922485 10.199203 10.576859 9.754722 8.413727 35 H 11.135146 12.155777 12.068021 10.938057 9.798249 36 H 6.238316 7.306445 7.293369 6.203432 4.908008 37 H 2.876397 4.206574 5.251149 5.289070 4.302192 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292271 9.440315 9.551290 8.536420 7.252292 43 H 7.806068 9.058903 9.422072 8.615480 7.289898 31 32 33 34 35 31 C 0.000000 32 H 15.206749 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989879 3.570840 0.000000 35 H 13.271842 5.609252 7.027142 4.251741 0.000000 36 H 8.608659 6.637566 5.409975 4.506865 5.821171 37 H 6.581516 10.688774 7.349304 6.961829 10.046826 38 H 4.567919 12.460957 9.366727 8.833875 11.410911 39 H 2.664446 14.569343 11.702432 11.008882 13.118461 40 H 2.667201 13.146652 11.418682 10.270971 11.058477 41 H 4.585073 10.736532 8.980992 7.865071 8.942023 42 H 10.873267 4.576695 3.828176 4.524069 6.135251 43 H 10.797531 5.146774 2.781332 4.432927 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590567 2.205563 0.000000 39 H 8.304417 4.648919 2.447809 0.000000 40 H 6.525632 6.310315 4.944784 4.290253 0.000000 41 H 4.099308 4.782050 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459068 10.369237 8.874998 43 H 3.380085 6.114651 7.755261 9.875802 9.147352 41 42 43 41 H 0.000000 42 H 6.515735 0.000000 43 H 6.776036 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051317148 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 = 2822.8699140442 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000068 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1744. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1218 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3413. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1218 919. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 Conv=0.95D-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 -0.000000479 -0.000000128 -0.000000296 2 9 -0.000001653 0.000001445 0.000000657 3 9 0.000000308 0.000000002 0.000000113 4 8 -0.000001067 0.000000094 -0.000000399 5 1 -0.000001195 0.000000317 -0.000000122 6 7 -0.000002024 -0.000000240 -0.000000902 7 7 -0.000001029 -0.000000327 -0.000000657 8 7 -0.000001089 -0.000000374 -0.000000770 9 7 0.000000554 -0.000000151 0.000000136 10 7 0.000003093 -0.000000326 0.000000835 11 6 -0.000001562 -0.000000298 -0.000000744 12 6 -0.000001669 -0.000000387 -0.000000979 13 6 -0.000000599 -0.000000492 -0.000000721 14 6 -0.000000634 -0.000000105 -0.000000329 15 6 -0.000000649 0.000000332 0.000000040 16 6 -0.000001072 0.000000719 0.000000288 17 6 -0.000001117 0.000001182 0.000000537 18 6 -0.000000719 0.000001067 0.000000684 19 6 -0.000000290 0.000000784 0.000000449 20 6 -0.000000241 0.000000225 0.000000249 21 6 -0.000000047 -0.000000054 -0.000000038 22 6 0.000000011 -0.000000146 -0.000000113 23 6 -0.000000007 -0.000000191 -0.000000114 24 6 0.000000633 -0.000000162 -0.000000015 25 6 0.000001074 -0.000000232 0.000000218 26 6 0.000001104 -0.000000267 0.000000204 27 6 0.000001607 -0.000000344 0.000000301 28 6 0.000002115 -0.000000245 0.000000587 29 6 0.000002167 -0.000000204 0.000000585 30 6 0.000001616 -0.000000142 0.000000438 31 6 0.000002705 -0.000000274 0.000000746 32 1 -0.000001667 -0.000000161 -0.000000732 33 1 -0.000001840 -0.000000396 -0.000001025 34 1 -0.000001480 0.000000744 0.000000087 35 1 -0.000000681 0.000001414 0.000000972 36 1 0.000000346 -0.000000139 0.000000012 37 1 -0.000000114 -0.000000166 -0.000000215 38 1 0.000000701 -0.000000287 0.000000012 39 1 0.000001624 -0.000000345 0.000000299 40 1 0.000002541 -0.000000164 0.000000773 41 1 0.000001627 -0.000000131 0.000000482 42 1 -0.000000236 -0.000000644 -0.000000623 43 1 -0.000000666 -0.000000803 -0.000000911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003093 RMS 0.000000889 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 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 101 DE= -2.00D-11 DEPred=-1.34D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 -1 1 Eigenvalues --- 0.00100 0.00505 0.00594 0.00731 0.01136 Eigenvalues --- 0.01208 0.01295 0.01526 0.01627 0.01842 Eigenvalues --- 0.01855 0.01883 0.01938 0.02075 0.02119 Eigenvalues --- 0.02120 0.02146 0.02183 0.02188 0.02223 Eigenvalues --- 0.02229 0.02237 0.02254 0.02260 0.02293 Eigenvalues --- 0.02320 0.02363 0.02460 0.02494 0.02524 Eigenvalues --- 0.02623 0.03480 0.03778 0.04718 0.05353 Eigenvalues --- 0.05577 0.06438 0.06900 0.07048 0.07576 Eigenvalues --- 0.07899 0.08199 0.09302 0.12247 0.12832 Eigenvalues --- 0.15469 0.15757 0.15910 0.15973 0.15999 Eigenvalues --- 0.16003 0.16004 0.16016 0.16142 0.16160 Eigenvalues --- 0.16315 0.17510 0.19750 0.21676 0.22060 Eigenvalues --- 0.22628 0.23007 0.23472 0.23614 0.23681 Eigenvalues --- 0.23968 0.24373 0.24792 0.24887 0.24983 Eigenvalues --- 0.25305 0.25517 0.25852 0.26182 0.26963 Eigenvalues --- 0.28367 0.29706 0.32793 0.33793 0.34849 Eigenvalues --- 0.34908 0.35424 0.35506 0.35805 0.35868 Eigenvalues --- 0.35879 0.35918 0.35956 0.36111 0.36252 Eigenvalues --- 0.36364 0.36467 0.37006 0.38422 0.40850 Eigenvalues --- 0.41177 0.41511 0.42187 0.42492 0.42982 Eigenvalues --- 0.43774 0.45143 0.45287 0.46240 0.46604 Eigenvalues --- 0.46790 0.47257 0.47394 0.48080 0.49989 Eigenvalues --- 0.50565 0.52192 0.52437 0.52749 0.53532 Eigenvalues --- 0.53861 0.54728 0.55570 0.56953 0.57043 Eigenvalues --- 0.61033 0.67298 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.50019199D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48410 0.51590 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 -0.00000 0.00000 -0.00000 3.34100 R2 3.18442 0.00000 -0.00000 0.00000 0.00000 3.18442 R3 2.54229 0.00000 0.00000 -0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 -0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 -0.00000 0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 -0.00000 0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 -0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 -0.00000 0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 -0.00000 -0.00000 0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 -0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 -0.00000 0.00000 2.05648 R21 2.94906 -0.00000 -0.00000 0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 -0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 -0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 -0.00000 0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 -0.00000 0.00000 0.00000 2.60298 R29 2.05050 -0.00000 -0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 -0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 -0.00000 0.00000 2.60928 R32 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 0.00000 2.63972 R34 2.03552 -0.00000 -0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 -0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 -0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 -0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 -0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 -0.00000 0.00000 2.04079 R42 2.64167 0.00000 -0.00000 0.00000 -0.00000 2.64167 R43 2.69865 0.00000 -0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 -0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 -0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 0.00000 1.55301 A2 1.90320 0.00000 -0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 -0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 -0.00000 -0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 0.00000 -0.00000 0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 -0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 -0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 -0.00000 0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 -0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 -0.00000 -0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 -0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 -0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 -0.00000 0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 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0.00507 D76 3.13565 0.00000 0.00000 -0.00000 0.00000 3.13565 D77 -3.12823 0.00000 -0.00000 0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 -0.00000 0.00000 -0.00000 0.00234 D79 -3.07502 -0.00000 -0.00004 -0.00000 -0.00004 -3.07505 D80 0.06712 -0.00000 -0.00004 -0.00000 -0.00004 0.06709 D81 0.07817 -0.00000 -0.00004 -0.00000 -0.00004 0.07813 D82 -3.06287 -0.00000 -0.00004 -0.00000 -0.00004 -3.06291 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 -0.00000 0.00000 -0.00000 0.00895 D85 0.00265 0.00000 -0.00000 0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 -0.00000 0.00000 -0.00000 -3.13319 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 -0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 -0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 -0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D97 3.13874 0.00000 0.00000 -0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 -0.00000 0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 -0.00000 0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.139807D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233480 5.334818 7.763216 2 9 0 -0.209880 7.357451 1.458846 3 9 0 3.035386 10.100013 4.839442 4 8 0 2.786681 5.893094 5.091417 5 1 0 1.841221 5.708167 5.039601 6 7 0 4.846989 6.242492 1.499958 7 7 0 4.806160 8.242553 2.548194 8 7 0 4.711675 7.233163 3.441761 9 7 0 1.918374 7.707937 8.768187 10 7 0 -0.159768 9.190523 15.909506 11 6 0 4.889050 7.595869 1.403997 12 6 0 4.725133 6.052923 2.797279 13 6 0 4.466993 7.506993 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077012 8.054425 4.163792 16 6 0 1.283489 7.344923 3.263291 17 6 0 0.549884 8.050015 2.326600 18 6 0 0.525041 9.443454 2.307307 19 6 0 1.348612 10.127434 3.174047 20 6 0 2.124187 9.440048 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252297 7.097362 7.625953 23 6 0 1.777286 5.495467 9.377438 24 6 0 1.657975 6.836584 9.749517 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068367 6.441363 12.147561 27 6 0 0.700282 6.918350 13.391486 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732278 9.179789 12.523075 30 6 0 1.099819 8.692674 11.283595 31 6 0 0.149369 8.788416 14.867562 32 1 0 4.989780 8.118161 0.467342 33 1 0 4.646979 5.111129 3.311737 34 1 0 1.269197 6.266399 3.229062 35 1 0 -0.182940 9.937124 1.649701 36 1 0 2.643801 8.886338 6.628800 37 1 0 1.608245 4.622606 9.985545 38 1 0 1.201704 5.377080 12.017781 39 1 0 0.545661 6.235929 14.214085 40 1 0 0.599937 10.240736 12.676280 41 1 0 1.258103 9.368510 10.456542 42 1 0 4.749548 8.536204 5.018569 43 1 0 5.061619 6.838376 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325028 14.566545 11.557790 11.686987 11.588166 11 C 7.252866 5.104796 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514424 6.054426 4.884880 4.846670 25 C 3.984066 9.734892 7.056297 6.340606 6.278204 26 C 4.669519 10.803784 8.406158 7.283019 7.187348 27 C 6.044477 11.975354 9.418766 8.619476 8.515883 28 C 6.747293 12.183397 9.274123 9.108668 9.022126 29 C 6.300291 11.252810 8.073991 8.381675 8.323719 30 C 4.995343 10.001191 6.874164 7.001872 6.960202 31 C 8.169614 13.489640 10.517251 10.531444 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348768 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835384 8.786184 7.124110 7.015240 39 H 6.728629 12.826721 10.440967 9.400148 9.280526 40 H 7.132650 11.610338 8.207755 9.011880 8.966818 41 H 4.947326 9.335838 5.936804 6.572643 6.563641 42 H 4.910453 6.217476 2.327217 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285788 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256894 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434647 5.553263 12.861415 17 C 4.734510 4.266387 4.385355 6.594226 13.649165 18 C 5.438493 4.452883 4.868293 6.833474 13.621775 19 C 5.489443 3.987368 4.445072 6.121519 12.858653 20 C 4.917707 3.302698 3.456259 5.022379 12.071723 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750712 24 C 8.864422 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378389 2.432345 5.372534 26 C 11.299955 10.457687 9.470564 3.707680 4.818551 27 C 12.611915 11.669993 10.732540 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127146 10.815414 10.104218 4.203851 3.501968 30 C 10.759378 9.499831 8.756142 2.822591 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313437 33 H 2.145351 3.227097 2.126999 6.630350 14.087230 34 H 3.973785 4.108391 3.581973 5.760326 13.091452 35 H 6.242829 5.345090 5.871980 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686681 38 H 11.165198 10.529772 9.450558 4.062803 5.616180 39 H 13.422015 12.580596 11.592804 5.805941 3.478751 40 H 12.606886 11.147339 10.546479 4.840097 3.483368 41 H 10.142607 8.740621 8.105184 2.458456 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705582 3.552965 2.559184 1.394264 17 C 4.459350 4.652162 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461006 10.047417 8.136061 7.274067 8.207307 27 C 12.716316 11.365985 9.369624 8.529811 9.398744 28 C 12.955046 11.788191 9.628093 8.811058 9.549138 29 C 11.975869 10.968650 8.711509 7.909244 8.541216 30 C 10.638030 9.598371 7.372894 6.539486 7.214836 31 C 14.323209 13.195161 10.999328 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999215 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964418 6.560899 5.662737 6.774210 38 H 11.453032 9.893885 8.174721 7.318418 8.343828 39 H 13.594587 12.159150 10.247218 9.414887 10.327649 40 H 12.347314 11.495637 9.162502 8.401535 8.912023 41 H 9.913354 9.037573 6.737315 5.927985 6.480442 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384471 26 C 8.932690 9.965332 10.302347 9.705133 8.691418 27 C 10.153937 11.123623 11.369516 10.729148 9.772013 28 C 10.391220 11.259809 11.335119 10.601963 9.725825 29 C 9.455906 10.260495 10.221271 9.417125 8.582261 30 C 8.134828 8.996843 9.025950 8.239248 7.335582 31 C 11.748575 12.569064 12.582934 11.830869 11.007346 32 H 4.706572 4.813955 5.007571 4.962008 4.780689 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761681 7.655359 38 H 8.973304 10.074146 10.549245 10.039874 8.983863 39 H 11.031507 12.025108 12.331261 11.733328 10.765466 40 H 9.872048 10.579113 10.399849 9.532355 8.788152 41 H 7.472510 8.266556 8.182483 7.322493 6.456852 42 H 4.063707 5.012010 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011413 4.719848 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454687 5.534326 4.955936 3.747019 2.414340 30 C 5.092271 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645835 5.319030 6.721278 7.304543 8.753984 34 H 3.869497 4.581444 6.217316 6.556874 7.921771 35 H 5.999229 7.050548 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930856 38 H 6.192240 4.832315 2.704943 2.735572 2.158525 39 H 8.138343 6.859895 5.045625 4.640085 3.394282 40 H 6.933626 6.173888 5.897973 4.612335 3.394989 41 H 4.460964 3.762814 4.053946 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434494 13.670144 13.854999 12.829422 11.508831 33 H 9.625371 10.974690 11.514452 10.804056 9.431878 34 H 8.922475 10.199195 10.576860 9.754732 8.413738 35 H 11.135133 12.155765 12.068023 10.938074 9.798267 36 H 6.238318 7.306447 7.293368 6.203427 4.908003 37 H 2.876397 4.206576 5.251152 5.289074 4.302195 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292284 9.440325 9.551289 8.536408 7.252279 43 H 7.806083 9.058916 9.422072 8.615467 7.289883 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961157 4.989875 3.570839 0.000000 35 H 13.271843 5.609246 7.027141 4.251742 0.000000 36 H 8.608657 6.637566 5.409975 4.506865 5.821173 37 H 6.581519 10.688773 7.349304 6.961829 10.046828 38 H 4.567918 12.460966 9.366741 8.833856 11.410886 39 H 2.664446 14.569349 11.702443 11.008867 13.118440 40 H 2.667201 13.146642 11.418672 10.270988 11.058505 41 H 4.585073 10.736522 8.980980 7.865093 8.942057 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590573 2.205559 0.000000 39 H 8.304421 4.648919 2.447808 0.000000 40 H 6.525625 6.310319 4.944784 4.290253 0.000000 41 H 4.099300 4.782054 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459091 10.369254 8.874978 43 H 3.380085 6.114650 7.755289 9.875823 9.147330 41 42 43 41 H 0.000000 42 H 6.515709 0.000000 43 H 6.776008 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051871184 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 = 2822.8699694448 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3181 1048. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1691 219. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000506 -0.000000126 -0.000000300 2 9 -0.000001632 0.000001457 0.000000651 3 9 0.000000213 -0.000000069 0.000000025 4 8 -0.000001088 0.000000007 -0.000000385 5 1 -0.000001158 0.000000338 -0.000000136 6 7 -0.000001992 -0.000000243 -0.000000929 7 7 -0.000001024 -0.000000351 -0.000000674 8 7 -0.000001112 -0.000000441 -0.000000769 9 7 0.000000572 -0.000000144 0.000000088 10 7 0.000003102 -0.000000309 0.000000871 11 6 -0.000001573 -0.000000241 -0.000000782 12 6 -0.000001689 -0.000000352 -0.000000912 13 6 -0.000000615 -0.000000518 -0.000000668 14 6 -0.000000588 -0.000000082 -0.000000254 15 6 -0.000000630 0.000000404 0.000000082 16 6 -0.000001136 0.000000726 0.000000209 17 6 -0.000001164 0.000001049 0.000000510 18 6 -0.000000694 0.000001116 0.000000688 19 6 -0.000000183 0.000000715 0.000000582 20 6 -0.000000169 0.000000400 0.000000249 21 6 -0.000000043 -0.000000099 -0.000000103 22 6 0.000000043 -0.000000116 -0.000000098 23 6 0.000000002 -0.000000165 -0.000000142 24 6 0.000000556 -0.000000174 0.000000065 25 6 0.000001104 -0.000000204 0.000000219 26 6 0.000001114 -0.000000264 0.000000181 27 6 0.000001629 -0.000000268 0.000000344 28 6 0.000002140 -0.000000258 0.000000554 29 6 0.000002125 -0.000000221 0.000000618 30 6 0.000001609 -0.000000173 0.000000450 31 6 0.000002687 -0.000000311 0.000000671 32 1 -0.000001663 -0.000000163 -0.000000744 33 1 -0.000001856 -0.000000392 -0.000001010 34 1 -0.000001493 0.000000743 0.000000095 35 1 -0.000000731 0.000001428 0.000000944 36 1 0.000000354 -0.000000129 0.000000018 37 1 -0.000000113 -0.000000192 -0.000000198 38 1 0.000000726 -0.000000301 0.000000007 39 1 0.000001640 -0.000000343 0.000000294 40 1 0.000002529 -0.000000184 0.000000763 41 1 0.000001603 -0.000000127 0.000000471 42 1 -0.000000225 -0.000000633 -0.000000624 43 1 -0.000000670 -0.000000788 -0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003102 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000010 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 102 DE= -5.46D-12 DEPred=-1.14D-11 R= 4.79D-01 Trust test= 4.79D-01 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 -1 Eigenvalues --- 0.00101 0.00499 0.00590 0.00738 0.01139 Eigenvalues --- 0.01204 0.01290 0.01532 0.01626 0.01842 Eigenvalues --- 0.01864 0.01889 0.01935 0.02077 0.02119 Eigenvalues --- 0.02121 0.02153 0.02183 0.02188 0.02223 Eigenvalues --- 0.02229 0.02238 0.02254 0.02261 0.02297 Eigenvalues --- 0.02322 0.02363 0.02461 0.02495 0.02524 Eigenvalues --- 0.02623 0.03477 0.03768 0.04737 0.05365 Eigenvalues --- 0.05575 0.06448 0.06904 0.07051 0.07571 Eigenvalues --- 0.07879 0.08203 0.09303 0.12363 0.12834 Eigenvalues --- 0.15478 0.15774 0.15913 0.15972 0.16000 Eigenvalues --- 0.16003 0.16004 0.16016 0.16146 0.16156 Eigenvalues --- 0.16349 0.17474 0.19723 0.21686 0.22063 Eigenvalues --- 0.22653 0.23010 0.23490 0.23632 0.23690 Eigenvalues --- 0.23987 0.24397 0.24804 0.24892 0.24979 Eigenvalues --- 0.25308 0.25525 0.25853 0.26197 0.26974 Eigenvalues --- 0.28404 0.29699 0.32840 0.33833 0.34844 Eigenvalues --- 0.34906 0.35407 0.35500 0.35806 0.35868 Eigenvalues --- 0.35879 0.35919 0.35957 0.36111 0.36253 Eigenvalues --- 0.36363 0.36472 0.36997 0.38285 0.40838 Eigenvalues --- 0.41179 0.41500 0.42157 0.42501 0.42983 Eigenvalues --- 0.43777 0.45087 0.45264 0.46239 0.46540 Eigenvalues --- 0.46835 0.47257 0.47399 0.48111 0.50041 Eigenvalues --- 0.50551 0.52184 0.52426 0.52746 0.53497 Eigenvalues --- 0.53860 0.54724 0.55171 0.56967 0.57004 Eigenvalues --- 0.61056 0.67383 1.28823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.68254962D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00849175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 -0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 -0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 -0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 -0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 -0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 -0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 -0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 -0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 -0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 -0.00000 -0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02373 0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 0.00000 0.00000 0.00000 0.00000 -0.12026 D20 1.74902 0.00000 0.00000 0.00000 0.00000 1.74902 D21 -0.35856 0.00000 0.00000 0.00000 0.00000 -0.35855 D22 -2.45076 -0.00000 0.00000 0.00000 0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 -0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 0.00000 0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 0.00000 0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 0.00000 0.00000 0.00000 0.00000 0.09162 D46 -3.03115 0.00000 0.00000 0.00000 0.00000 -3.03115 D47 -1.97014 0.00000 0.00000 0.00000 0.00000 -1.97014 D48 1.19028 0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21914 0.00000 0.00000 0.00000 0.00000 2.21914 D50 -0.90362 0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 -0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00153 0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07505 0.00000 0.00000 0.00003 0.00003 -3.07503 D80 0.06709 0.00000 0.00000 0.00003 0.00003 0.06711 D81 0.07813 0.00000 0.00000 0.00003 0.00003 0.07816 D82 -3.06291 0.00000 0.00000 0.00003 0.00003 -3.06289 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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=-1.783568D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233471 5.334818 7.763214 2 9 0 -0.209881 7.357465 1.458845 3 9 0 3.035396 10.100012 4.839444 4 8 0 2.786675 5.893093 5.091416 5 1 0 1.841214 5.708170 5.039599 6 7 0 4.846986 6.242487 1.499958 7 7 0 4.806165 8.242547 2.548196 8 7 0 4.711675 7.233157 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159766 9.190522 15.909507 11 6 0 4.889053 7.595863 1.403998 12 6 0 4.725128 6.052917 2.797279 13 6 0 4.466993 7.506986 4.832559 14 6 0 2.978496 7.285975 5.179772 15 6 0 2.077014 8.054427 4.163792 16 6 0 1.283489 7.344930 3.263291 17 6 0 0.549887 8.050025 2.326600 18 6 0 0.525049 9.443465 2.307308 19 6 0 1.348623 10.127440 3.174048 20 6 0 2.124195 9.440050 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252294 7.097362 7.625952 23 6 0 1.777278 5.495467 9.377437 24 6 0 1.657972 6.836584 9.749516 25 6 0 1.270648 7.320232 11.080424 26 6 0 1.068396 6.441365 12.147568 27 6 0 0.700312 6.918352 13.391494 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732248 9.179786 12.523068 30 6 0 1.099789 8.692672 11.283587 31 6 0 0.149370 8.788415 14.867563 32 1 0 4.989786 8.118155 0.467344 33 1 0 4.646970 5.111123 3.311736 34 1 0 1.269192 6.266406 3.229061 35 1 0 -0.182931 9.937138 1.649702 36 1 0 2.643805 8.886337 6.628801 37 1 0 1.608232 4.622607 9.985543 38 1 0 1.201758 5.377085 12.017794 39 1 0 0.545715 6.235933 14.214098 40 1 0 0.599885 10.240731 12.676267 41 1 0 1.258050 9.368506 10.456529 42 1 0 4.749552 8.536196 5.018571 43 1 0 5.061616 6.838367 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221790 0.000000 5 H 2.776930 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178491 5.414288 4.155181 4.674315 7 N 6.501543 5.208720 3.440292 4.008272 4.628292 8 N 5.331054 5.307459 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191211 4.231712 10 N 9.325027 14.566545 11.557792 11.686986 11.588166 11 C 7.252866 5.104798 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776588 2.478974 17 C 6.305837 1.345320 4.085901 4.159301 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807577 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964467 23 C 1.685121 8.373764 6.586203 4.421195 4.343520 24 C 2.555758 8.514424 6.054426 4.884879 4.846671 25 C 3.984066 9.734892 7.056298 6.340606 6.278205 26 C 4.669519 10.803796 8.406156 7.283019 7.187353 27 C 6.044476 11.975365 9.418765 8.619476 8.515888 28 C 6.747293 12.183397 9.274125 9.108668 9.022127 29 C 6.300291 11.252799 8.073995 8.381675 8.323715 30 C 4.995342 10.001178 6.874167 7.001872 6.960197 31 C 8.169613 13.489640 10.517253 10.531444 10.437390 32 H 8.280940 5.347734 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137262 7.649908 5.191853 5.069032 38 H 4.378089 10.835406 8.786181 7.124109 7.015249 39 H 6.728628 12.826739 10.440966 9.400148 9.280533 40 H 7.132649 11.610319 8.207760 9.011880 8.966812 41 H 4.947326 9.335814 5.936810 6.572642 6.563632 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177075 2.852587 4.620137 12.010650 16 C 4.125923 3.704905 3.434648 5.553263 12.861415 17 C 4.734511 4.266389 4.385355 6.594225 13.649165 18 C 5.438494 4.452884 4.868293 6.833473 13.621776 19 C 5.489443 3.987369 4.445072 6.121519 12.858654 20 C 4.917707 3.302699 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378389 2.432346 5.372533 26 C 11.299951 10.457682 9.470558 3.707679 4.818551 27 C 12.611912 11.669989 10.732535 4.845832 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127149 10.815419 10.104223 4.203852 3.501967 30 C 10.759382 9.499837 8.756148 2.822592 4.820111 31 C 14.395909 13.181446 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973787 4.108392 3.581974 5.760326 13.091451 35 H 6.242831 5.345091 5.871981 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686678 38 H 11.165190 10.529763 9.450547 4.062801 5.616180 39 H 13.422010 12.580589 11.592796 5.805941 3.478751 40 H 12.606892 11.147348 10.546488 4.840099 3.483368 41 H 10.142614 8.740631 8.105196 2.458458 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064484 3.705583 3.552965 2.559184 1.394264 17 C 4.459352 4.652163 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417961 22 C 6.775965 5.524659 3.588276 2.558660 3.596282 23 C 8.813088 7.231808 5.651255 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461002 10.047412 8.136053 7.274066 8.207311 27 C 12.716313 11.365981 9.369618 8.529810 9.398747 28 C 12.955046 11.788191 9.628093 8.811059 9.549139 29 C 11.975873 10.968654 8.711516 7.909245 8.541213 30 C 10.638035 9.598376 7.372902 6.539488 7.214832 31 C 14.323210 13.195161 10.999329 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266345 3.489341 3.786314 2.786846 2.173320 35 H 5.591686 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656446 7.964419 6.560899 5.662737 6.774210 38 H 11.453024 9.893876 8.174707 7.318415 8.343834 39 H 13.594582 12.159143 10.247208 9.414886 10.327655 40 H 12.347321 11.495644 9.162513 8.401537 8.912018 41 H 9.913362 9.037581 6.737329 5.927988 6.480435 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406803 7.599115 8.193991 7.753770 6.631124 24 C 6.516884 7.602630 7.966543 7.359498 6.275647 25 C 7.817183 8.813712 9.057129 8.390308 7.384472 26 C 8.932697 9.965342 10.302356 9.705140 8.691422 27 C 10.153943 11.123632 11.369525 10.729154 9.772016 28 C 10.391220 11.259810 11.335119 10.601964 9.725826 29 C 9.455900 10.260486 10.221263 9.417120 8.582259 30 C 8.134821 8.996833 9.025941 8.239242 7.335580 31 C 11.748575 12.569064 12.582934 11.830870 11.007347 32 H 4.706574 4.813957 5.007573 4.962010 4.780690 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857246 4.845082 3.892705 2.680177 37 H 7.259833 8.457346 9.130676 8.761681 7.655359 38 H 8.973317 10.074164 10.549261 10.039884 8.983868 39 H 11.031517 12.025122 12.331275 11.733337 10.765471 40 H 9.872037 10.579097 10.399834 9.532346 8.788148 41 H 7.472495 8.266537 8.182464 7.322480 6.456846 42 H 4.063707 5.012011 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103747 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500890 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153502 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753983 34 H 3.869496 4.581444 6.217316 6.556874 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894423 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192237 4.832313 2.704944 2.735571 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933628 6.173890 5.897972 4.612335 3.394989 41 H 4.460967 3.762816 4.053944 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901558 7.094181 43 H 2.826470 3.561694 5.291477 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434491 13.670142 13.854999 12.829426 11.508834 33 H 9.625365 10.974685 11.514451 10.804060 9.431882 34 H 8.922483 10.199201 10.576860 9.754725 8.413730 35 H 11.135144 12.155775 12.068023 10.938063 9.798255 36 H 6.238316 7.306446 7.293368 6.203430 4.908007 37 H 2.876397 4.206575 5.251150 5.289071 4.302193 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292275 9.440318 9.551290 8.536417 7.252288 43 H 7.806072 9.058906 9.422072 8.615476 7.289894 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989877 3.570839 0.000000 35 H 13.271844 5.609248 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821172 37 H 6.581517 10.688774 7.349304 6.961830 10.046828 38 H 4.567918 12.460960 9.366731 8.833870 11.410906 39 H 2.664446 14.569344 11.702435 11.008878 13.118456 40 H 2.667201 13.146649 11.418679 10.270976 11.058486 41 H 4.585073 10.736529 8.980988 7.865077 8.942034 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432927 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590568 2.205562 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525630 6.310316 4.944784 4.290253 0.000000 41 H 4.099306 4.782051 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459074 10.369242 8.874993 43 H 3.380085 6.114650 7.755269 9.875808 9.147346 41 42 43 41 H 0.000000 42 H 6.515728 0.000000 43 H 6.776028 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051709889 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 = 2822.8699533161 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3186. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2632 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3186. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3365 2672. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000497 -0.000000119 -0.000000281 2 9 -0.000001644 0.000001444 0.000000648 3 9 0.000000290 -0.000000009 0.000000093 4 8 -0.000001073 0.000000044 -0.000000389 5 1 -0.000001179 0.000000326 -0.000000130 6 7 -0.000001998 -0.000000236 -0.000000927 7 7 -0.000001026 -0.000000349 -0.000000669 8 7 -0.000001100 -0.000000405 -0.000000778 9 7 0.000000567 -0.000000140 0.000000096 10 7 0.000003103 -0.000000321 0.000000842 11 6 -0.000001573 -0.000000263 -0.000000764 12 6 -0.000001685 -0.000000367 -0.000000930 13 6 -0.000000616 -0.000000513 -0.000000680 14 6 -0.000000625 -0.000000053 -0.000000310 15 6 -0.000000631 0.000000305 0.000000071 16 6 -0.000001092 0.000000740 0.000000256 17 6 -0.000001130 0.000001167 0.000000534 18 6 -0.000000705 0.000001077 0.000000693 19 6 -0.000000280 0.000000760 0.000000469 20 6 -0.000000222 0.000000281 0.000000237 21 6 -0.000000039 -0.000000088 -0.000000086 22 6 0.000000029 -0.000000138 -0.000000089 23 6 0.000000000 -0.000000187 -0.000000143 24 6 0.000000586 -0.000000173 0.000000030 25 6 0.000001093 -0.000000217 0.000000221 26 6 0.000001109 -0.000000275 0.000000184 27 6 0.000001618 -0.000000318 0.000000323 28 6 0.000002130 -0.000000257 0.000000573 29 6 0.000002149 -0.000000196 0.000000597 30 6 0.000001622 -0.000000160 0.000000428 31 6 0.000002679 -0.000000280 0.000000744 32 1 -0.000001664 -0.000000163 -0.000000741 33 1 -0.000001849 -0.000000396 -0.000001015 34 1 -0.000001489 0.000000746 0.000000093 35 1 -0.000000695 0.000001413 0.000000971 36 1 0.000000347 -0.000000130 0.000000021 37 1 -0.000000111 -0.000000178 -0.000000205 38 1 0.000000710 -0.000000293 0.000000007 39 1 0.000001628 -0.000000347 0.000000299 40 1 0.000002537 -0.000000168 0.000000770 41 1 0.000001617 -0.000000128 0.000000477 42 1 -0.000000228 -0.000000638 -0.000000624 43 1 -0.000000663 -0.000000798 -0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000888 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 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 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 103 DE= 1.41D-11 DEPred=-1.78D-12 R=-7.90D+00 Trust test=-7.90D+00 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 Eigenvalues --- 0.00099 0.00503 0.00596 0.00735 0.01140 Eigenvalues --- 0.01207 0.01293 0.01532 0.01627 0.01842 Eigenvalues --- 0.01860 0.01885 0.01938 0.02076 0.02119 Eigenvalues --- 0.02120 0.02149 0.02183 0.02188 0.02223 Eigenvalues --- 0.02229 0.02238 0.02254 0.02261 0.02297 Eigenvalues --- 0.02321 0.02363 0.02461 0.02495 0.02524 Eigenvalues --- 0.02624 0.03477 0.03776 0.04723 0.05364 Eigenvalues --- 0.05576 0.06441 0.06914 0.07043 0.07572 Eigenvalues --- 0.07870 0.08194 0.09304 0.12360 0.12834 Eigenvalues --- 0.15474 0.15764 0.15914 0.15973 0.15999 Eigenvalues --- 0.16003 0.16004 0.16016 0.16144 0.16157 Eigenvalues --- 0.16354 0.17455 0.19794 0.21693 0.22065 Eigenvalues --- 0.22642 0.23009 0.23523 0.23636 0.23680 Eigenvalues --- 0.23988 0.24398 0.24796 0.24891 0.24980 Eigenvalues --- 0.25305 0.25519 0.25852 0.26217 0.26974 Eigenvalues --- 0.28410 0.29716 0.32849 0.33825 0.34833 Eigenvalues --- 0.34907 0.35413 0.35497 0.35804 0.35869 Eigenvalues --- 0.35881 0.35922 0.35957 0.36111 0.36253 Eigenvalues --- 0.36365 0.36471 0.37003 0.38249 0.40825 Eigenvalues --- 0.41202 0.41518 0.42118 0.42505 0.42982 Eigenvalues --- 0.43776 0.45073 0.45270 0.46239 0.46531 Eigenvalues --- 0.46846 0.47258 0.47396 0.48106 0.50053 Eigenvalues --- 0.50554 0.52197 0.52387 0.52742 0.53509 Eigenvalues --- 0.53860 0.54725 0.55012 0.56978 0.56989 Eigenvalues --- 0.61060 0.67355 1.28821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-4.44425918D-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= 9.90500399D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 -0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 -0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 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0.00000 -0.00000 -0.00000 1.03035 D45 0.09162 -0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 0.00000 0.00000 -3.03115 D47 -1.97014 -0.00000 0.00000 0.00000 0.00000 -1.97014 D48 1.19028 -0.00000 0.00000 0.00000 0.00000 1.19028 D49 2.21914 -0.00000 0.00000 0.00000 0.00000 2.21914 D50 -0.90362 -0.00000 0.00000 0.00000 0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 0.00000 0.00000 3.04243 D55 0.04918 0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 -0.00000 0.00000 -0.00000 -0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 0.00000 0.00000 -0.06331 D61 0.06371 0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10669 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00001 -0.00001 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07503 -0.00000 0.00000 -0.00005 -0.00005 -3.07507 D80 0.06711 -0.00000 0.00000 -0.00005 -0.00005 0.06707 D81 0.07816 -0.00000 0.00000 -0.00005 -0.00005 0.07811 D82 -3.06289 -0.00000 0.00000 -0.00005 -0.00005 -3.06293 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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=-4.847705D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233486 5.334818 7.763217 2 9 0 -0.209881 7.357442 1.458847 3 9 0 3.035380 10.100014 4.839441 4 8 0 2.786685 5.893094 5.091418 5 1 0 1.841225 5.708165 5.039603 6 7 0 4.846992 6.242497 1.499958 7 7 0 4.806158 8.242558 2.548194 8 7 0 4.711676 7.233168 3.441761 9 7 0 1.918374 7.707936 8.768187 10 7 0 -0.159769 9.190525 15.909505 11 6 0 4.889048 7.595874 1.403997 12 6 0 4.725136 6.052927 2.797279 13 6 0 4.466993 7.506997 4.832558 14 6 0 2.978497 7.285977 5.179772 15 6 0 2.077010 8.054422 4.163792 16 6 0 1.283489 7.344919 3.263291 17 6 0 0.549882 8.050009 2.326601 18 6 0 0.525036 9.443448 2.307307 19 6 0 1.348605 10.127429 3.174046 20 6 0 2.124182 9.440046 4.058439 21 6 0 2.626815 7.812877 6.505994 22 6 0 2.252299 7.097362 7.625953 23 6 0 1.777291 5.495467 9.377439 24 6 0 1.657977 6.836584 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068348 6.441361 12.147556 27 6 0 0.700262 6.918349 13.391482 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732298 9.179791 12.523080 30 6 0 1.099839 8.692675 11.283599 31 6 0 0.149369 8.788418 14.867562 32 1 0 4.989777 8.118166 0.467342 33 1 0 4.646985 5.111133 3.311737 34 1 0 1.269200 6.266395 3.229063 35 1 0 -0.182947 9.937116 1.649700 36 1 0 2.643798 8.886339 6.628800 37 1 0 1.608254 4.622605 9.985546 38 1 0 1.201668 5.377077 12.017772 39 1 0 0.545626 6.235927 14.214076 40 1 0 0.599972 10.240739 12.676288 41 1 0 1.258138 9.368512 10.456551 42 1 0 4.749545 8.536208 5.018569 43 1 0 5.061620 6.838382 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178489 5.414288 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331054 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191210 4.231711 10 N 9.325028 14.566545 11.557788 11.686987 11.588166 11 C 7.252866 5.104795 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085900 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645538 4.170585 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514424 6.054425 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803776 8.406158 7.283019 7.187344 27 C 6.044477 11.975347 9.418766 8.619476 8.515881 28 C 6.747294 12.183397 9.274122 9.108668 9.022126 29 C 6.300292 11.252818 8.073989 8.381676 8.323721 30 C 4.995343 10.001199 6.874161 7.001872 6.960205 31 C 8.169615 13.489640 10.517250 10.531444 10.437390 32 H 8.280940 5.347730 5.182918 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348769 34 H 4.728239 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099953 2.197305 3.368007 3.642864 37 H 2.415970 9.137262 7.649908 5.191853 5.069031 38 H 4.378090 10.835369 8.786186 7.124110 7.015234 39 H 6.728629 12.826709 10.440968 9.400147 9.280521 40 H 7.132650 11.610351 8.207752 9.011880 8.966822 41 H 4.947326 9.335854 5.936801 6.572643 6.563647 42 H 4.910453 6.217477 2.327217 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033137 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256894 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852586 4.620137 12.010649 16 C 4.125921 3.704904 3.434647 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594226 13.649164 18 C 5.438492 4.452883 4.868293 6.833473 13.621774 19 C 5.489442 3.987368 4.445072 6.121519 12.858651 20 C 4.917706 3.302698 3.456259 5.022379 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798043 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299958 10.457690 9.470568 3.707681 4.818551 27 C 12.611918 11.669995 10.732543 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127144 10.815410 10.104214 4.203850 3.501968 30 C 10.759376 9.499827 8.756138 2.822590 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973785 4.108391 3.581973 5.760327 13.091452 35 H 6.242829 5.345090 5.871980 7.749686 14.279355 36 H 6.176486 4.662789 4.143224 2.547910 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686682 38 H 11.165203 10.529779 9.450566 4.062804 5.616180 39 H 13.422019 12.580600 11.592809 5.805942 3.478751 40 H 12.606882 11.147332 10.546472 4.840096 3.483368 41 H 10.142603 8.740613 8.105177 2.458454 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964196 43 H 4.002418 3.235544 2.078259 4.651190 11.922920 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705582 3.552965 2.559184 1.394264 17 C 4.459350 4.652162 4.681713 3.823938 2.389019 18 C 4.824324 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981317 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461008 10.047420 8.136066 7.274068 8.207305 27 C 12.716318 11.365988 9.369628 8.529811 9.398742 28 C 12.955045 11.788191 9.628092 8.811058 9.549138 29 C 11.975866 10.968648 8.711505 7.909243 8.541217 30 C 10.638027 9.598368 7.372889 6.539485 7.214838 31 C 14.323208 13.195161 10.999328 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075989 2.843494 3.317130 3.999215 34 H 4.266343 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662629 37 H 9.656445 7.964418 6.560899 5.662737 6.774210 38 H 11.453037 9.893892 8.174730 7.318420 8.343825 39 H 13.594591 12.159155 10.247225 9.414888 10.327646 40 H 12.347309 11.495632 9.162494 8.401533 8.912026 41 H 9.913349 9.037567 6.737305 5.927983 6.480447 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475790 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599115 8.193990 7.753769 6.631124 24 C 6.516884 7.602629 7.966542 7.359498 6.275647 25 C 7.817182 8.813711 9.057129 8.390307 7.384471 26 C 8.932685 9.965326 10.302340 9.705129 8.691416 27 C 10.153933 11.123617 11.369510 10.729144 9.772011 28 C 10.391220 11.259809 11.335118 10.601962 9.725825 29 C 9.455911 10.260501 10.221276 9.417127 8.582262 30 C 8.134833 8.996849 9.025956 8.239251 7.335584 31 C 11.748575 12.569064 12.582933 11.830868 11.007345 32 H 4.706571 4.813954 5.007570 4.962008 4.780688 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973296 10.074135 10.549234 10.039867 8.983860 39 H 11.031500 12.025098 12.331252 11.733321 10.765463 40 H 9.872055 10.579123 10.399859 9.532361 8.788154 41 H 7.472520 8.266569 8.182496 7.322501 6.456856 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719849 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785637 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092270 4.153500 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944955 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753985 34 H 3.869497 4.581445 6.217316 6.556874 7.921771 35 H 5.999229 7.050548 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192243 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640086 3.394282 40 H 6.933624 6.173888 5.897974 4.612335 3.394990 41 H 4.460961 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434496 13.670146 13.854998 12.829419 11.508828 33 H 9.625375 10.974693 11.514453 10.804054 9.431875 34 H 8.922470 10.199191 10.576860 9.754737 8.413744 35 H 11.135125 12.155757 12.068022 10.938080 9.798274 36 H 6.238319 7.306448 7.293367 6.203425 4.908001 37 H 2.876397 4.206576 5.251153 5.289076 4.302197 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292289 9.440330 9.551288 8.536402 7.252272 43 H 7.806090 9.058922 9.422072 8.615461 7.289876 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961157 4.989875 3.570840 0.000000 35 H 13.271842 5.609245 7.027141 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506866 5.821173 37 H 6.581521 10.688773 7.349304 6.961830 10.046828 38 H 4.567918 12.460971 9.366749 8.833848 11.410873 39 H 2.664446 14.569352 11.702448 11.008860 13.118428 40 H 2.667201 13.146638 11.418668 10.270995 11.058517 41 H 4.585073 10.736517 8.980975 7.865103 8.942072 42 H 10.873265 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590575 2.205557 0.000000 39 H 8.304422 4.648919 2.447808 0.000000 40 H 6.525622 6.310321 4.944784 4.290253 0.000000 41 H 4.099295 4.782056 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459101 10.369262 8.874967 43 H 3.380085 6.114650 7.755303 9.875833 9.147320 41 42 43 41 H 0.000000 42 H 6.515696 0.000000 43 H 6.775995 1.779838 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): 0.3357450 0.0584791 0.0557241 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 2822.9052099411 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 = 2822.8699922669 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000042 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2962 851. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3309 2650. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000537 -0.000000153 -0.000000332 2 9 -0.000001623 0.000001470 0.000000666 3 9 0.000000233 -0.000000035 0.000000049 4 8 -0.000001101 -0.000000012 -0.000000381 5 1 -0.000001143 0.000000339 -0.000000135 6 7 -0.000002022 -0.000000259 -0.000000910 7 7 -0.000001066 -0.000000347 -0.000000679 8 7 -0.000001105 -0.000000437 -0.000000743 9 7 0.000000563 -0.000000151 0.000000076 10 7 0.000003100 -0.000000310 0.000000868 11 6 -0.000001523 -0.000000242 -0.000000768 12 6 -0.000001683 -0.000000355 -0.000000960 13 6 -0.000000610 -0.000000517 -0.000000676 14 6 -0.000000544 -0.000000084 -0.000000239 15 6 -0.000000645 0.000000426 0.000000074 16 6 -0.000001157 0.000000722 0.000000200 17 6 -0.000001175 0.000001027 0.000000486 18 6 -0.000000685 0.000001134 0.000000696 19 6 -0.000000167 0.000000687 0.000000599 20 6 -0.000000209 0.000000401 0.000000202 21 6 -0.000000048 -0.000000121 -0.000000091 22 6 0.000000071 -0.000000072 -0.000000082 23 6 0.000000021 -0.000000149 -0.000000109 24 6 0.000000529 -0.000000181 0.000000036 25 6 0.000001109 -0.000000212 0.000000236 26 6 0.000001116 -0.000000262 0.000000171 27 6 0.000001642 -0.000000295 0.000000339 28 6 0.000002138 -0.000000258 0.000000549 29 6 0.000002124 -0.000000208 0.000000587 30 6 0.000001612 -0.000000171 0.000000451 31 6 0.000002680 -0.000000299 0.000000708 32 1 -0.000001665 -0.000000163 -0.000000739 33 1 -0.000001859 -0.000000390 -0.000001006 34 1 -0.000001489 0.000000748 0.000000099 35 1 -0.000000731 0.000001423 0.000000943 36 1 0.000000360 -0.000000128 0.000000014 37 1 -0.000000112 -0.000000191 -0.000000194 38 1 0.000000733 -0.000000301 0.000000005 39 1 0.000001638 -0.000000342 0.000000299 40 1 0.000002527 -0.000000182 0.000000767 41 1 0.000001598 -0.000000130 0.000000470 42 1 -0.000000222 -0.000000637 -0.000000623 43 1 -0.000000673 -0.000000783 -0.000000923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003100 RMS 0.000000888 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 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 20 104 DE= 5.91D-12 DEPred=-4.85D-12 R=-1.22D+00 Trust test=-1.22D+00 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 Eigenvalues --- 0.00100 0.00502 0.00592 0.00737 0.01138 Eigenvalues --- 0.01206 0.01290 0.01535 0.01626 0.01842 Eigenvalues --- 0.01865 0.01889 0.01934 0.02077 0.02119 Eigenvalues --- 0.02121 0.02153 0.02183 0.02188 0.02223 Eigenvalues --- 0.02229 0.02238 0.02254 0.02261 0.02300 Eigenvalues --- 0.02322 0.02362 0.02461 0.02495 0.02524 Eigenvalues --- 0.02624 0.03477 0.03779 0.04738 0.05370 Eigenvalues --- 0.05577 0.06444 0.06920 0.07053 0.07566 Eigenvalues --- 0.07871 0.08200 0.09305 0.12372 0.12836 Eigenvalues --- 0.15476 0.15770 0.15917 0.15973 0.15999 Eigenvalues --- 0.16003 0.16004 0.16016 0.16144 0.16157 Eigenvalues --- 0.16357 0.17455 0.19837 0.21686 0.22065 Eigenvalues --- 0.22655 0.23010 0.23533 0.23638 0.23685 Eigenvalues --- 0.23991 0.24405 0.24805 0.24892 0.24979 Eigenvalues --- 0.25306 0.25524 0.25853 0.26216 0.26990 Eigenvalues --- 0.28422 0.29709 0.32859 0.33836 0.34837 Eigenvalues --- 0.34907 0.35410 0.35500 0.35804 0.35868 Eigenvalues --- 0.35881 0.35924 0.35956 0.36110 0.36254 Eigenvalues --- 0.36366 0.36473 0.36997 0.38228 0.40832 Eigenvalues --- 0.41203 0.41499 0.42091 0.42508 0.42982 Eigenvalues --- 0.43775 0.45051 0.45265 0.46239 0.46509 Eigenvalues --- 0.46858 0.47258 0.47399 0.48120 0.50057 Eigenvalues --- 0.50552 0.52184 0.52375 0.52739 0.53448 Eigenvalues --- 0.53857 0.54723 0.54878 0.56977 0.56991 Eigenvalues --- 0.61066 0.67335 1.28819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-4.71441771D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00254084D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 -0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07507 0.00000 0.00000 0.00005 0.00005 -3.07503 D80 0.06707 0.00000 0.00000 0.00005 0.00005 0.06711 D81 0.07811 0.00000 0.00000 0.00005 0.00005 0.07816 D82 -3.06293 0.00000 0.00000 0.00005 0.00005 -3.06289 D83 -3.13840 -0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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 0.000028 0.000004 NO Predicted change in Energy=-4.868346D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233471 5.334818 7.763214 2 9 0 -0.209881 7.357464 1.458846 3 9 0 3.035396 10.100012 4.839443 4 8 0 2.786675 5.893093 5.091416 5 1 0 1.841214 5.708170 5.039599 6 7 0 4.846987 6.242487 1.499958 7 7 0 4.806165 8.242547 2.548196 8 7 0 4.711675 7.233157 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159766 9.190522 15.909507 11 6 0 4.889053 7.595863 1.403998 12 6 0 4.725128 6.052917 2.797279 13 6 0 4.466993 7.506986 4.832559 14 6 0 2.978496 7.285975 5.179772 15 6 0 2.077014 8.054427 4.163792 16 6 0 1.283489 7.344930 3.263291 17 6 0 0.549886 8.050025 2.326600 18 6 0 0.525049 9.443464 2.307308 19 6 0 1.348622 10.127440 3.174048 20 6 0 2.124194 9.440050 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252294 7.097362 7.625952 23 6 0 1.777278 5.495467 9.377437 24 6 0 1.657972 6.836584 9.749516 25 6 0 1.270648 7.320233 11.080424 26 6 0 1.068395 6.441365 12.147568 27 6 0 0.700311 6.918352 13.391494 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732249 9.179787 12.523068 30 6 0 1.099789 8.692672 11.283587 31 6 0 0.149370 8.788415 14.867563 32 1 0 4.989786 8.118155 0.467344 33 1 0 4.646970 5.111123 3.311736 34 1 0 1.269192 6.266406 3.229061 35 1 0 -0.182931 9.937137 1.649702 36 1 0 2.643805 8.886337 6.628801 37 1 0 1.608232 4.622607 9.985543 38 1 0 1.201757 5.377085 12.017793 39 1 0 0.545714 6.235933 14.214098 40 1 0 0.599886 10.240731 12.676268 41 1 0 1.258051 9.368506 10.456529 42 1 0 4.749552 8.536196 5.018571 43 1 0 5.061616 6.838367 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178492 5.414288 4.155181 4.674315 7 N 6.501543 5.208721 3.440292 4.008272 4.628292 8 N 5.331054 5.307459 3.603093 2.867535 3.621907 9 N 2.596334 7.620942 4.733369 4.191211 4.231712 10 N 9.325027 14.566545 11.557792 11.686986 11.588167 11 C 7.252866 5.104799 4.637789 4.573453 5.105908 12 C 5.602190 5.277079 4.837831 3.007692 3.669306 13 C 4.277345 5.768661 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776588 2.478974 17 C 6.305837 1.345320 4.085901 4.159301 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807577 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964467 23 C 1.685121 8.373764 6.586203 4.421195 4.343520 24 C 2.555758 8.514424 6.054426 4.884879 4.846671 25 C 3.984066 9.734892 7.056298 6.340606 6.278205 26 C 4.669519 10.803796 8.406157 7.283019 7.187353 27 C 6.044476 11.975365 9.418766 8.619476 8.515888 28 C 6.747293 12.183397 9.274125 9.108668 9.022127 29 C 6.300291 11.252799 8.073995 8.381675 8.323715 30 C 4.995342 10.001178 6.874167 7.001872 6.960198 31 C 8.169613 13.489640 10.517253 10.531444 10.437391 32 H 8.280940 5.347734 5.182919 5.584501 6.052029 33 H 5.068597 5.662884 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642865 37 H 2.415970 9.137261 7.649909 5.191853 5.069032 38 H 4.378089 10.835405 8.786181 7.124109 7.015249 39 H 6.728628 12.826739 10.440966 9.400148 9.280533 40 H 7.132649 11.610319 8.207760 9.011880 8.966812 41 H 4.947326 9.335814 5.936810 6.572642 6.563633 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584632 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248752 3.177075 2.852587 4.620137 12.010650 16 C 4.125923 3.704906 3.434648 5.553262 12.861415 17 C 4.734512 4.266389 4.385356 6.594225 13.649165 18 C 5.438494 4.452885 4.868294 6.833473 13.621776 19 C 5.489444 3.987369 4.445072 6.121519 12.858654 20 C 4.917707 3.302699 3.456259 5.022379 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299156 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299951 10.457682 9.470558 3.707679 4.818551 27 C 12.611912 11.669989 10.732535 4.845832 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127149 10.815419 10.104223 4.203852 3.501967 30 C 10.759382 9.499837 8.756148 2.822592 4.820111 31 C 14.395910 13.181446 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313439 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973787 4.108392 3.581974 5.760326 13.091451 35 H 6.242831 5.345092 5.871981 7.749685 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699694 37 H 9.225979 8.868194 7.698532 3.331277 7.686678 38 H 11.165190 10.529763 9.450547 4.062801 5.616180 39 H 13.422010 12.580589 11.592796 5.805941 3.478751 40 H 12.606892 11.147348 10.546488 4.840099 3.483368 41 H 10.142614 8.740631 8.105195 2.458458 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064484 3.705583 3.552965 2.559184 1.394264 17 C 4.459353 4.652163 4.681713 3.823938 2.389019 18 C 4.824327 5.420014 5.066139 4.350311 2.790081 19 C 4.698575 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417961 22 C 6.775965 5.524659 3.588276 2.558660 3.596282 23 C 8.813088 7.231808 5.651255 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461002 10.047412 8.136054 7.274066 8.207311 27 C 12.716313 11.365981 9.369618 8.529810 9.398747 28 C 12.955046 11.788191 9.628093 8.811059 9.549139 29 C 11.975873 10.968654 8.711516 7.909245 8.541213 30 C 10.638035 9.598376 7.372901 6.539488 7.214832 31 C 14.323210 13.195161 10.999329 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266346 3.489342 3.786314 2.786846 2.173320 35 H 5.591687 6.363423 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656446 7.964419 6.560900 5.662737 6.774210 38 H 11.453024 9.893876 8.174707 7.318415 8.343834 39 H 13.594582 12.159143 10.247209 9.414886 10.327654 40 H 12.347321 11.495644 9.162513 8.401537 8.912018 41 H 9.913362 9.037581 6.737329 5.927988 6.480435 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647025 6.064284 5.460535 4.269864 23 C 6.406803 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966542 7.359498 6.275647 25 C 7.817183 8.813712 9.057129 8.390308 7.384472 26 C 8.932697 9.965342 10.302356 9.705139 8.691422 27 C 10.153943 11.123631 11.369524 10.729154 9.772016 28 C 10.391220 11.259809 11.335119 10.601963 9.725826 29 C 9.455900 10.260486 10.221263 9.417119 8.582259 30 C 8.134821 8.996833 9.025940 8.239242 7.335580 31 C 11.748575 12.569064 12.582934 11.830870 11.007347 32 H 4.706574 4.813958 5.007574 4.962010 4.780690 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857246 4.845082 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973316 10.074163 10.549260 10.039884 8.983868 39 H 11.031517 12.025122 12.331274 11.733337 10.765471 40 H 9.872037 10.579097 10.399834 9.532346 8.788149 41 H 7.472495 8.266537 8.182464 7.322480 6.456846 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395574 5.620641 6.103747 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500890 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153502 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753983 34 H 3.869496 4.581444 6.217316 6.556874 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192237 4.832313 2.704944 2.735571 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933629 6.173890 5.897972 4.612335 3.394989 41 H 4.460967 3.762816 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901558 7.094181 43 H 2.826470 3.561694 5.291477 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434491 13.670142 13.855000 12.829426 11.508834 33 H 9.625365 10.974685 11.514451 10.804060 9.431882 34 H 8.922482 10.199201 10.576860 9.754725 8.413730 35 H 11.135143 12.155774 12.068023 10.938063 9.798255 36 H 6.238316 7.306446 7.293368 6.203430 4.908007 37 H 2.876397 4.206575 5.251150 5.289071 4.302193 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292275 9.440318 9.551290 8.536417 7.252288 43 H 7.806072 9.058906 9.422072 8.615476 7.289893 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989878 3.570840 0.000000 35 H 13.271843 5.609249 7.027142 4.251741 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821172 37 H 6.581517 10.688774 7.349304 6.961830 10.046827 38 H 4.567918 12.460960 9.366731 8.833870 11.410905 39 H 2.664446 14.569344 11.702435 11.008878 13.118456 40 H 2.667201 13.146649 11.418679 10.270976 11.058486 41 H 4.585073 10.736529 8.980988 7.865078 8.942034 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432927 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590568 2.205562 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525630 6.310316 4.944784 4.290253 0.000000 41 H 4.099305 4.782051 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459075 10.369242 8.874992 43 H 3.380085 6.114650 7.755269 9.875808 9.147346 41 42 43 41 H 0.000000 42 H 6.515728 0.000000 43 H 6.776028 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051589273 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 = 2822.8699412551 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 630. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 889 529. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2869 2042. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000487 -0.000000122 -0.000000286 2 9 -0.000001646 0.000001445 0.000000650 3 9 0.000000287 -0.000000014 0.000000092 4 8 -0.000001073 0.000000057 -0.000000392 5 1 -0.000001182 0.000000324 -0.000000130 6 7 -0.000002001 -0.000000238 -0.000000920 7 7 -0.000001021 -0.000000343 -0.000000665 8 7 -0.000001099 -0.000000400 -0.000000776 9 7 0.000000565 -0.000000145 0.000000107 10 7 0.000003100 -0.000000321 0.000000844 11 6 -0.000001577 -0.000000270 -0.000000761 12 6 -0.000001680 -0.000000372 -0.000000942 13 6 -0.000000614 -0.000000505 -0.000000692 14 6 -0.000000625 -0.000000074 -0.000000304 15 6 -0.000000636 0.000000328 0.000000062 16 6 -0.000001089 0.000000733 0.000000261 17 6 -0.000001130 0.000001159 0.000000533 18 6 -0.000000709 0.000001079 0.000000690 19 6 -0.000000270 0.000000758 0.000000477 20 6 -0.000000223 0.000000276 0.000000244 21 6 -0.000000042 -0.000000080 -0.000000076 22 6 0.000000019 -0.000000137 -0.000000098 23 6 -0.000000004 -0.000000187 -0.000000135 24 6 0.000000601 -0.000000168 0.000000023 25 6 0.000001087 -0.000000219 0.000000219 26 6 0.000001106 -0.000000271 0.000000190 27 6 0.000001613 -0.000000318 0.000000319 28 6 0.000002128 -0.000000255 0.000000572 29 6 0.000002153 -0.000000202 0.000000599 30 6 0.000001620 -0.000000158 0.000000434 31 6 0.000002688 -0.000000282 0.000000733 32 1 -0.000001665 -0.000000162 -0.000000739 33 1 -0.000001847 -0.000000396 -0.000001017 34 1 -0.000001487 0.000000744 0.000000090 35 1 -0.000000696 0.000001415 0.000000967 36 1 0.000000348 -0.000000132 0.000000018 37 1 -0.000000113 -0.000000177 -0.000000208 38 1 0.000000708 -0.000000292 0.000000009 39 1 0.000001627 -0.000000345 0.000000298 40 1 0.000002538 -0.000000169 0.000000771 41 1 0.000001620 -0.000000128 0.000000478 42 1 -0.000000230 -0.000000640 -0.000000624 43 1 -0.000000664 -0.000000799 -0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003100 RMS 0.000000888 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 0.000000017 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 20 105 DE= -4.55D-13 DEPred=-4.87D-12 R= 9.34D-02 Trust test= 9.34D-02 RLast= 9.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 Eigenvalues --- 0.00100 0.00506 0.00593 0.00733 0.01140 Eigenvalues --- 0.01209 0.01294 0.01533 0.01627 0.01842 Eigenvalues --- 0.01858 0.01884 0.01940 0.02075 0.02119 Eigenvalues --- 0.02121 0.02148 0.02183 0.02188 0.02223 Eigenvalues --- 0.02229 0.02238 0.02254 0.02261 0.02297 Eigenvalues --- 0.02321 0.02363 0.02461 0.02495 0.02524 Eigenvalues --- 0.02624 0.03477 0.03784 0.04718 0.05374 Eigenvalues --- 0.05577 0.06441 0.06919 0.07046 0.07557 Eigenvalues --- 0.07867 0.08193 0.09305 0.12366 0.12837 Eigenvalues --- 0.15471 0.15760 0.15916 0.15974 0.15999 Eigenvalues --- 0.16003 0.16004 0.16017 0.16143 0.16156 Eigenvalues --- 0.16361 0.17436 0.19887 0.21688 0.22066 Eigenvalues --- 0.22639 0.23009 0.23540 0.23638 0.23675 Eigenvalues --- 0.23992 0.24409 0.24796 0.24892 0.24981 Eigenvalues --- 0.25306 0.25518 0.25855 0.26225 0.26994 Eigenvalues --- 0.28423 0.29723 0.32850 0.33815 0.34830 Eigenvalues --- 0.34909 0.35418 0.35498 0.35803 0.35869 Eigenvalues --- 0.35881 0.35925 0.35956 0.36111 0.36255 Eigenvalues --- 0.36368 0.36471 0.37004 0.38215 0.40827 Eigenvalues --- 0.41212 0.41509 0.42070 0.42511 0.42983 Eigenvalues --- 0.43777 0.45030 0.45273 0.46239 0.46501 Eigenvalues --- 0.46862 0.47257 0.47398 0.48112 0.50054 Eigenvalues --- 0.50555 0.52190 0.52353 0.52739 0.53410 Eigenvalues --- 0.53858 0.54720 0.54807 0.56975 0.56988 Eigenvalues --- 0.61071 0.67312 1.28819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-6.33333120D-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= 9.98210461D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 -0.00000 0.00000 -0.00000 -0.00000 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D26 0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 0.00000 0.00000 -2.93627 D33 -2.99295 -0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 -0.00000 0.00000 0.00000 0.00000 -0.89022 D37 -2.98596 0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 -0.00000 0.00000 -0.00000 -0.00000 1.03035 D45 0.09162 -0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 0.00000 0.00000 -3.03115 D47 -1.97014 -0.00000 0.00000 0.00000 0.00000 -1.97014 D48 1.19028 -0.00000 0.00000 0.00000 0.00000 1.19028 D49 2.21914 -0.00000 0.00000 -0.00000 -0.00000 2.21914 D50 -0.90362 -0.00000 0.00000 0.00000 0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D53 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 0.00000 0.00000 3.04243 D55 0.04918 -0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 -0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 0.00000 0.00000 0.00000 0.00000 -0.06331 D61 0.06371 0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 -0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00001 -0.00001 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07503 -0.00000 0.00000 -0.00006 -0.00006 -3.07508 D80 0.06711 -0.00000 0.00000 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-0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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 0.000034 0.000004 NO Predicted change in Energy=-7.130624D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233490 5.334818 7.763218 2 9 0 -0.209881 7.357437 1.458848 3 9 0 3.035376 10.100014 4.839440 4 8 0 2.786687 5.893094 5.091418 5 1 0 1.841228 5.708164 5.039603 6 7 0 4.846993 6.242499 1.499958 7 7 0 4.806156 8.242560 2.548193 8 7 0 4.711676 7.233171 3.441761 9 7 0 1.918375 7.707936 8.768187 10 7 0 -0.159770 9.190525 15.909505 11 6 0 4.889048 7.595876 1.403997 12 6 0 4.725138 6.052930 2.797279 13 6 0 4.466993 7.507000 4.832558 14 6 0 2.978498 7.285977 5.179772 15 6 0 2.077010 8.054421 4.163792 16 6 0 1.283489 7.344917 3.263292 17 6 0 0.549881 8.050005 2.326601 18 6 0 0.525032 9.443444 2.307307 19 6 0 1.348601 10.127427 3.174046 20 6 0 2.124179 9.440045 4.058438 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252300 7.097362 7.625953 23 6 0 1.777294 5.495467 9.377440 24 6 0 1.657978 6.836583 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068337 6.441360 12.147553 27 6 0 0.700251 6.918349 13.391479 28 6 0 0.530013 8.292026 13.583791 29 6 0 0.732309 9.179792 12.523082 30 6 0 1.099850 8.692676 11.283602 31 6 0 0.149368 8.788418 14.867561 32 1 0 4.989775 8.118168 0.467341 33 1 0 4.646988 5.111136 3.311738 34 1 0 1.269201 6.266392 3.229063 35 1 0 -0.182952 9.937111 1.649701 36 1 0 2.643797 8.886339 6.628800 37 1 0 1.608258 4.622605 9.985547 38 1 0 1.201648 5.377075 12.017768 39 1 0 0.545606 6.235926 14.214071 40 1 0 0.599992 10.240741 12.676293 41 1 0 1.258158 9.368514 10.456556 42 1 0 4.749544 8.536211 5.018568 43 1 0 5.061621 6.838385 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414288 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331055 5.307459 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325028 14.566544 11.557788 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669308 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085900 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170585 2.856519 2.964466 23 C 1.685121 8.373762 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054425 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669520 10.803771 8.406159 7.283019 7.187343 27 C 6.044477 11.975342 9.418767 8.619476 8.515879 28 C 6.747294 12.183396 9.274122 9.108669 9.022126 29 C 6.300292 11.252821 8.073988 8.381676 8.323723 30 C 4.995343 10.001203 6.874160 7.001873 6.960207 31 C 8.169615 13.489639 10.517249 10.531445 10.437390 32 H 8.280940 5.347731 5.182918 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348769 34 H 4.728239 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368008 3.642864 37 H 2.415969 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835360 8.786188 7.124110 7.015231 39 H 6.728629 12.826701 10.440969 9.400148 9.280519 40 H 7.132650 11.610358 8.207750 9.011881 8.966825 41 H 4.947327 9.335862 5.936799 6.572644 6.563650 42 H 4.910453 6.217477 2.327217 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033137 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441607 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010648 16 C 4.125922 3.704904 3.434648 5.553263 12.861414 17 C 4.734511 4.266387 4.385355 6.594225 13.649163 18 C 5.438493 4.452883 4.868293 6.833473 13.621773 19 C 5.489443 3.987368 4.445072 6.121518 12.858650 20 C 4.917706 3.302698 3.456259 5.022378 12.071721 21 C 5.696988 4.538539 3.751297 2.372850 9.903988 22 C 6.707536 5.798043 4.855352 1.337537 8.877873 23 C 8.487393 7.959845 6.845619 2.299155 7.750713 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299959 10.457692 9.470571 3.707681 4.818551 27 C 12.611919 11.669997 10.732545 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127143 10.815408 10.104212 4.203850 3.501968 30 C 10.759375 9.499825 8.756136 2.822589 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581974 5.760327 13.091452 35 H 6.242830 5.345090 5.871981 7.749686 14.279353 36 H 6.176486 4.662788 4.143224 2.547910 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686683 38 H 11.165206 10.529783 9.450570 4.062805 5.616180 39 H 13.422021 12.580603 11.592813 5.805942 3.478751 40 H 12.606880 11.147329 10.546469 4.840096 3.483368 41 H 10.142601 8.740610 8.105173 2.458454 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964196 43 H 4.002418 3.235544 2.078259 4.651190 11.922920 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231809 5.651257 4.719029 5.815514 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461010 10.047422 8.136069 7.274068 8.207303 27 C 12.716320 11.365990 9.369631 8.529812 9.398740 28 C 12.955045 11.788191 9.628092 8.811058 9.549137 29 C 11.975865 10.968646 8.711502 7.909242 8.541218 30 C 10.638026 9.598367 7.372886 6.539485 7.214839 31 C 14.323208 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075989 2.843494 3.317130 3.999215 34 H 4.266343 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662629 37 H 9.656445 7.964419 6.560899 5.662737 6.774210 38 H 11.453040 9.893896 8.174735 7.318421 8.343822 39 H 13.594593 12.159157 10.247229 9.414889 10.327644 40 H 12.347306 11.495630 9.162490 8.401532 8.912028 41 H 9.913346 9.037564 6.737300 5.927982 6.480450 42 H 3.737488 3.331877 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475790 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599114 8.193989 7.753769 6.631124 24 C 6.516883 7.602628 7.966542 7.359497 6.275647 25 C 7.817182 8.813711 9.057128 8.390306 7.384470 26 C 8.932682 9.965322 10.302336 9.705126 8.691415 27 C 10.153930 11.123613 11.369506 10.729141 9.772009 28 C 10.391219 11.259808 11.335116 10.601961 9.725824 29 C 9.455913 10.260503 10.221279 9.417128 8.582263 30 C 8.134836 8.996852 9.025959 8.239253 7.335584 31 C 11.748574 12.569063 12.582931 11.830866 11.007344 32 H 4.706571 4.813954 5.007570 4.962008 4.780688 33 H 4.037976 5.137484 6.063687 6.005123 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259832 8.457345 9.130675 8.761680 7.655359 38 H 8.973290 10.074128 10.549228 10.039863 8.983858 39 H 11.031495 12.025092 12.331246 11.733317 10.765461 40 H 9.872059 10.579128 10.399863 9.532363 8.788155 41 H 7.472525 8.266576 8.182502 7.322505 6.456858 42 H 4.063707 5.012011 5.101030 4.183377 2.937909 43 H 4.395573 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011415 4.719849 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202869 4.253500 2.785637 29 C 6.454685 5.534326 4.955938 3.747019 2.414340 30 C 5.092269 4.153500 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319031 6.721280 7.304545 8.753985 34 H 3.869497 4.581445 6.217316 6.556874 7.921771 35 H 5.999228 7.050547 9.126265 8.866190 9.894420 36 H 1.080597 2.085192 4.450154 3.861634 4.914792 37 H 4.829346 3.479496 1.077151 2.227080 2.930858 38 H 6.192244 4.832317 2.704943 2.735573 2.158525 39 H 8.138345 6.859896 5.045625 4.640086 3.394282 40 H 6.933623 6.173887 5.897974 4.612335 3.394990 41 H 4.460960 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482146 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434497 13.670147 13.854998 12.829418 11.508826 33 H 9.625377 10.974695 11.514453 10.804053 9.431874 34 H 8.922467 10.199188 10.576860 9.754739 8.413746 35 H 11.135120 12.155752 12.068020 10.938082 9.798277 36 H 6.238320 7.306448 7.293366 6.203424 4.908000 37 H 2.876397 4.206577 5.251154 5.289077 4.302198 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292292 9.440333 9.551288 8.536399 7.252268 43 H 7.806094 9.058925 9.422073 8.615457 7.289873 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961157 4.989875 3.570840 0.000000 35 H 13.271840 5.609245 7.027142 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506866 5.821172 37 H 6.581521 10.688773 7.349305 6.961829 10.046827 38 H 4.567918 12.460973 9.366753 8.833842 11.410865 39 H 2.664446 14.569353 11.702451 11.008856 13.118420 40 H 2.667201 13.146635 11.418666 10.270999 11.058522 41 H 4.585073 10.736514 8.980972 7.865108 8.942079 42 H 10.873265 4.576695 3.828176 4.524068 6.135251 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590577 2.205556 0.000000 39 H 8.304423 4.648919 2.447808 0.000000 40 H 6.525620 6.310323 4.944784 4.290253 0.000000 41 H 4.099293 4.782057 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459107 10.369266 8.874962 43 H 3.380085 6.114650 7.755310 9.875839 9.147314 41 42 43 41 H 0.000000 42 H 6.515689 0.000000 43 H 6.775987 1.779838 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): 0.3357449 0.0584791 0.0557241 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 2822.9052099548 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 = 2822.8699922811 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000051 -0.000029 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2047 1763. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2485 2409. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000544 -0.000000167 -0.000000345 2 9 -0.000001619 0.000001479 0.000000676 3 9 0.000000231 -0.000000028 0.000000053 4 8 -0.000001107 -0.000000013 -0.000000377 5 1 -0.000001138 0.000000340 -0.000000134 6 7 -0.000002034 -0.000000268 -0.000000897 7 7 -0.000001082 -0.000000343 -0.000000680 8 7 -0.000001099 -0.000000435 -0.000000723 9 7 0.000000558 -0.000000159 0.000000082 10 7 0.000003097 -0.000000310 0.000000872 11 6 -0.000001505 -0.000000245 -0.000000762 12 6 -0.000001683 -0.000000356 -0.000000989 13 6 -0.000000604 -0.000000514 -0.000000688 14 6 -0.000000525 -0.000000102 -0.000000230 15 6 -0.000000656 0.000000457 0.000000064 16 6 -0.000001163 0.000000714 0.000000203 17 6 -0.000001183 0.000001005 0.000000470 18 6 -0.000000684 0.000001142 0.000000697 19 6 -0.000000151 0.000000683 0.000000614 20 6 -0.000000216 0.000000400 0.000000187 21 6 -0.000000051 -0.000000123 -0.000000075 22 6 0.000000080 -0.000000054 -0.000000088 23 6 0.000000023 -0.000000140 -0.000000094 24 6 0.000000522 -0.000000181 0.000000019 25 6 0.000001113 -0.000000220 0.000000242 26 6 0.000001118 -0.000000258 0.000000169 27 6 0.000001648 -0.000000303 0.000000335 28 6 0.000002134 -0.000000253 0.000000554 29 6 0.000002121 -0.000000208 0.000000577 30 6 0.000001609 -0.000000167 0.000000456 31 6 0.000002685 -0.000000298 0.000000705 32 1 -0.000001665 -0.000000162 -0.000000738 33 1 -0.000001860 -0.000000389 -0.000001006 34 1 -0.000001486 0.000000749 0.000000099 35 1 -0.000000732 0.000001424 0.000000939 36 1 0.000000363 -0.000000131 0.000000011 37 1 -0.000000111 -0.000000190 -0.000000193 38 1 0.000000736 -0.000000300 0.000000006 39 1 0.000001640 -0.000000341 0.000000300 40 1 0.000002525 -0.000000183 0.000000768 41 1 0.000001595 -0.000000132 0.000000469 42 1 -0.000000222 -0.000000639 -0.000000622 43 1 -0.000000675 -0.000000781 -0.000000924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003097 RMS 0.000000888 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 0.000000021 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 20 106 DE= -1.18D-11 DEPred=-7.13D-12 R= 1.66D+00 Trust test= 1.66D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 Eigenvalues --- 0.00101 0.00504 0.00589 0.00736 0.01137 Eigenvalues --- 0.01206 0.01290 0.01536 0.01626 0.01842 Eigenvalues --- 0.01865 0.01890 0.01935 0.02077 0.02119 Eigenvalues --- 0.02121 0.02153 0.02183 0.02188 0.02223 Eigenvalues --- 0.02229 0.02238 0.02254 0.02261 0.02302 Eigenvalues --- 0.02323 0.02362 0.02461 0.02495 0.02524 Eigenvalues --- 0.02624 0.03477 0.03787 0.04735 0.05378 Eigenvalues --- 0.05577 0.06444 0.06926 0.07053 0.07553 Eigenvalues --- 0.07871 0.08212 0.09306 0.12368 0.12838 Eigenvalues --- 0.15474 0.15768 0.15919 0.15973 0.15999 Eigenvalues --- 0.16003 0.16004 0.16016 0.16143 0.16156 Eigenvalues --- 0.16363 0.17432 0.19888 0.21679 0.22067 Eigenvalues --- 0.22655 0.23010 0.23546 0.23637 0.23682 Eigenvalues --- 0.23995 0.24419 0.24808 0.24893 0.24980 Eigenvalues --- 0.25304 0.25521 0.25859 0.26224 0.27007 Eigenvalues --- 0.28436 0.29713 0.32852 0.33808 0.34835 Eigenvalues --- 0.34909 0.35414 0.35502 0.35804 0.35868 Eigenvalues --- 0.35881 0.35926 0.35956 0.36110 0.36255 Eigenvalues --- 0.36368 0.36472 0.36995 0.38212 0.40827 Eigenvalues --- 0.41204 0.41486 0.42055 0.42517 0.42982 Eigenvalues --- 0.43776 0.45012 0.45267 0.46239 0.46488 Eigenvalues --- 0.46869 0.47258 0.47400 0.48126 0.50051 Eigenvalues --- 0.50553 0.52207 0.52341 0.52734 0.53409 Eigenvalues --- 0.53859 0.54701 0.54743 0.56971 0.57005 Eigenvalues --- 0.61076 0.67276 1.28816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-8.63884167D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01116558D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 -0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00001 -0.00001 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 -0.00000 0.00000 -0.00000 -0.00000 0.00376 D9 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 0.00000 0.00000 0.00000 0.00000 -0.01234 D11 3.13179 0.00000 0.00000 0.00000 0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 -0.00000 0.00000 -0.00000 -0.00000 -3.03366 D14 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02373 0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 0.00000 0.00000 0.00000 0.00000 -0.12026 D20 1.74902 0.00000 0.00000 0.00000 0.00000 1.74902 D21 -0.35856 0.00000 0.00000 0.00000 0.00000 -0.35855 D22 -2.45076 -0.00000 0.00000 0.00000 0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93627 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89022 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 0.00000 0.00000 0.00000 0.00000 0.09162 D46 -3.03115 0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97014 0.00000 0.00000 -0.00000 -0.00000 -1.97014 D48 1.19028 0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21914 0.00000 0.00000 -0.00000 -0.00000 2.21914 D50 -0.90362 0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D54 3.04243 0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 -0.00000 0.00000 -0.00000 -0.00000 0.04918 D56 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 -0.00000 -0.00000 -3.00152 D58 0.08644 -0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00001 0.00001 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07508 0.00000 0.00000 0.00006 0.00006 -3.07502 D80 0.06706 0.00000 0.00000 0.00006 0.00006 0.06712 D81 0.07810 0.00000 0.00000 0.00006 0.00006 0.07816 D82 -3.06294 0.00000 0.00000 0.00006 0.00006 -3.06288 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00894 0.00000 0.00000 0.00001 0.00001 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00001 0.00001 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00001 -0.00001 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-8.663955D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233469 5.334818 7.763214 2 9 0 -0.209881 7.357467 1.458846 3 9 0 3.035398 10.100011 4.839443 4 8 0 2.786674 5.893093 5.091416 5 1 0 1.841213 5.708170 5.039598 6 7 0 4.846987 6.242486 1.499958 7 7 0 4.806166 8.242546 2.548196 8 7 0 4.711675 7.233156 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159766 9.190522 15.909507 11 6 0 4.889054 7.595862 1.403999 12 6 0 4.725127 6.052916 2.797279 13 6 0 4.466993 7.506985 4.832559 14 6 0 2.978496 7.285974 5.179771 15 6 0 2.077015 8.054428 4.163792 16 6 0 1.283488 7.344931 3.263291 17 6 0 0.549887 8.050027 2.326601 18 6 0 0.525050 9.443466 2.307309 19 6 0 1.348624 10.127441 3.174049 20 6 0 2.124196 9.440051 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252294 7.097362 7.625952 23 6 0 1.777277 5.495467 9.377436 24 6 0 1.657971 6.836585 9.749516 25 6 0 1.270648 7.320233 11.080424 26 6 0 1.068400 6.441366 12.147569 27 6 0 0.700316 6.918353 13.391495 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732244 9.179786 12.523067 30 6 0 1.099784 8.692671 11.283586 31 6 0 0.149371 8.788415 14.867563 32 1 0 4.989788 8.118155 0.467344 33 1 0 4.646968 5.111122 3.311736 34 1 0 1.269191 6.266407 3.229061 35 1 0 -0.182930 9.937140 1.649703 36 1 0 2.643806 8.886337 6.628801 37 1 0 1.608230 4.622607 9.985542 38 1 0 1.201766 5.377086 12.017795 39 1 0 0.545723 6.235934 14.214100 40 1 0 0.599877 10.240731 12.676265 41 1 0 1.258042 9.368505 10.456527 42 1 0 4.749552 8.536194 5.018571 43 1 0 5.061616 6.838366 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221791 0.000000 5 H 2.776930 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178493 5.414288 4.155181 4.674315 7 N 6.501543 5.208721 3.440292 4.008272 4.628292 8 N 5.331054 5.307460 3.603093 2.867535 3.621907 9 N 2.596334 7.620941 4.733369 4.191211 4.231712 10 N 9.325027 14.566545 11.557792 11.686987 11.588167 11 C 7.252867 5.104800 4.637788 4.573453 5.105908 12 C 5.602190 5.277079 4.837830 3.007692 3.669306 13 C 4.277345 5.768661 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515464 16 C 5.019196 2.342292 3.625453 2.776588 2.478974 17 C 6.305836 1.345320 4.085901 4.159301 3.809485 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807577 2.859252 2.390011 2.682773 22 C 1.767981 6.645536 4.170586 2.856519 2.964467 23 C 1.685121 8.373763 6.586203 4.421195 4.343520 24 C 2.555758 8.514423 6.054426 4.884879 4.846671 25 C 3.984066 9.734891 7.056298 6.340606 6.278205 26 C 4.669518 10.803797 8.406156 7.283019 7.187354 27 C 6.044476 11.975366 9.418766 8.619476 8.515889 28 C 6.747292 12.183396 9.274125 9.108668 9.022127 29 C 6.300291 11.252797 8.073996 8.381675 8.323715 30 C 4.995342 10.001175 6.874168 7.001872 6.960197 31 C 8.169613 13.489639 10.517254 10.531444 10.437391 32 H 8.280940 5.347736 5.182919 5.584501 6.052029 33 H 5.068597 5.662884 5.460775 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024672 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642865 37 H 2.415970 9.137261 7.649909 5.191853 5.069033 38 H 4.378089 10.835408 8.786180 7.124109 7.015251 39 H 6.728628 12.826741 10.440966 9.400148 9.280534 40 H 7.132649 11.610315 8.207761 9.011880 8.966811 41 H 4.947326 9.335809 5.936811 6.572642 6.563631 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633476 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441610 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584632 2.423717 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248752 3.177075 2.852587 4.620137 12.010650 16 C 4.125924 3.704906 3.434648 5.553262 12.861414 17 C 4.734513 4.266390 4.385356 6.594225 13.649164 18 C 5.438495 4.452886 4.868294 6.833472 13.621775 19 C 5.489444 3.987370 4.445073 6.121518 12.858653 20 C 4.917707 3.302699 3.456259 5.022378 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299156 7.750710 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299951 10.457681 9.470557 3.707679 4.818551 27 C 12.611912 11.669988 10.732534 4.845832 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127150 10.815420 10.104224 4.203852 3.501967 30 C 10.759382 9.499838 8.756149 2.822592 4.820111 31 C 14.395910 13.181446 12.400902 6.441988 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313439 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973788 4.108393 3.581974 5.760326 13.091451 35 H 6.242832 5.345093 5.871981 7.749685 14.279355 36 H 6.176486 4.662789 4.143224 2.547911 9.699694 37 H 9.225979 8.868195 7.698532 3.331277 7.686678 38 H 11.165189 10.529761 9.450545 4.062801 5.616181 39 H 13.422009 12.580588 11.592794 5.805940 3.478751 40 H 12.606893 11.147349 10.546490 4.840099 3.483368 41 H 10.142615 8.740633 8.105197 2.458459 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242962 3.201160 1.544353 0.000000 15 C 3.966650 3.589695 2.541444 1.560577 0.000000 16 C 4.064485 3.705584 3.552966 2.559184 1.394264 17 C 4.459354 4.652164 4.681714 3.823938 2.389019 18 C 4.824328 5.420014 5.066139 4.350311 2.790081 19 C 4.698575 5.305138 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506033 1.469752 2.417961 22 C 6.775966 5.524659 3.588276 2.558660 3.596282 23 C 8.813088 7.231808 5.651255 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461002 10.047411 8.136052 7.274065 8.207311 27 C 12.716313 11.365980 9.369617 8.529810 9.398748 28 C 12.955047 11.788191 9.628093 8.811059 9.549139 29 C 11.975874 10.968655 8.711517 7.909245 8.541212 30 C 10.638036 9.598376 7.372903 6.539488 7.214831 31 C 14.323210 13.195161 10.999329 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141975 1.075989 2.843494 3.317129 3.999214 34 H 4.266346 3.489342 3.786314 2.786846 2.173320 35 H 5.591688 6.363423 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656446 7.964419 6.560900 5.662737 6.774210 38 H 11.453023 9.893874 8.174705 7.318415 8.343835 39 H 13.594581 12.159142 10.247207 9.414885 10.327655 40 H 12.347322 11.495645 9.162515 8.401538 8.912017 41 H 9.913364 9.037582 6.737332 5.927988 6.480434 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647024 6.064284 5.460535 4.269864 23 C 6.406802 7.599115 8.193990 7.753769 6.631124 24 C 6.516884 7.602629 7.966542 7.359497 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384472 26 C 8.932698 9.965343 10.302357 9.705140 8.691422 27 C 10.153944 11.123632 11.369525 10.729155 9.772016 28 C 10.391219 11.259809 11.335118 10.601963 9.725826 29 C 9.455899 10.260484 10.221261 9.417118 8.582259 30 C 8.134819 8.996831 9.025938 8.239240 7.335579 31 C 11.748574 12.569064 12.582933 11.830870 11.007347 32 H 4.706575 4.813959 5.007575 4.962011 4.780690 33 H 4.037976 5.137483 6.063687 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857246 4.845082 3.892705 2.680177 37 H 7.259833 8.457345 9.130675 8.761680 7.655359 38 H 8.973318 10.074166 10.549263 10.039885 8.983868 39 H 11.031518 12.025124 12.331276 11.733338 10.765471 40 H 9.872035 10.579094 10.399831 9.532344 8.788148 41 H 7.472492 8.266533 8.182460 7.322477 6.456845 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395574 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011411 4.719847 3.011787 2.500889 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397390 6.315799 5.202866 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092274 4.153502 3.783453 2.471842 1.397876 31 C 8.775264 7.728058 6.605685 5.681542 4.213698 32 H 6.491697 7.731854 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753983 34 H 3.869496 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050546 9.126265 8.866190 9.894421 36 H 1.080597 2.085192 4.450153 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192236 4.832313 2.704944 2.735571 2.158525 39 H 8.138341 6.859894 5.045625 4.640085 3.394282 40 H 6.933629 6.173890 5.897971 4.612335 3.394989 41 H 4.460968 3.762816 4.053944 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901558 7.094180 43 H 2.826470 3.561694 5.291477 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434491 13.670142 13.855000 12.829427 11.508835 33 H 9.625365 10.974684 11.514451 10.804060 9.431882 34 H 8.922483 10.199202 10.576859 9.754724 8.413729 35 H 11.135144 12.155775 12.068022 10.938060 9.798252 36 H 6.238316 7.306446 7.293368 6.203431 4.908007 37 H 2.876397 4.206574 5.251149 5.289070 4.302192 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292273 9.440317 9.551290 8.536418 7.252290 43 H 7.806070 9.058905 9.422072 8.615477 7.289895 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989878 3.570840 0.000000 35 H 13.271843 5.609250 7.027142 4.251741 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821172 37 H 6.581516 10.688774 7.349304 6.961829 10.046826 38 H 4.567919 12.460959 9.366730 8.833872 11.410907 39 H 2.664446 14.569344 11.702434 11.008879 13.118458 40 H 2.667201 13.146650 11.418680 10.270974 11.058482 41 H 4.585073 10.736530 8.980990 7.865075 8.942029 42 H 10.873267 4.576695 3.828176 4.524068 6.135251 43 H 10.797531 5.146774 2.781332 4.432927 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590568 2.205562 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525631 6.310315 4.944784 4.290253 0.000000 41 H 4.099307 4.782051 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459072 10.369240 8.874995 43 H 3.380085 6.114650 7.755265 9.875806 9.147348 41 42 43 41 H 0.000000 42 H 6.515731 0.000000 43 H 6.776031 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051457144 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 = 2822.8699280430 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000055 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2878 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1928 1813. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000481 -0.000000126 -0.000000290 2 9 -0.000001648 0.000001446 0.000000653 3 9 0.000000293 -0.000000008 0.000000099 4 8 -0.000001068 0.000000073 -0.000000395 5 1 -0.000001190 0.000000321 -0.000000127 6 7 -0.000002009 -0.000000239 -0.000000911 7 7 -0.000001021 -0.000000335 -0.000000661 8 7 -0.000001096 -0.000000389 -0.000000774 9 7 0.000000561 -0.000000148 0.000000121 10 7 0.000003097 -0.000000323 0.000000840 11 6 -0.000001574 -0.000000282 -0.000000753 12 6 -0.000001675 -0.000000379 -0.000000958 13 6 -0.000000608 -0.000000499 -0.000000706 14 6 -0.000000628 -0.000000086 -0.000000317 15 6 -0.000000641 0.000000328 0.000000054 16 6 -0.000001081 0.000000727 0.000000274 17 6 -0.000001126 0.000001168 0.000000535 18 6 -0.000000713 0.000001075 0.000000687 19 6 -0.000000278 0.000000768 0.000000465 20 6 -0.000000229 0.000000258 0.000000249 21 6 -0.000000045 -0.000000067 -0.000000060 22 6 0.000000012 -0.000000141 -0.000000104 23 6 -0.000000007 -0.000000188 -0.000000127 24 6 0.000000617 -0.000000165 0.000000008 25 6 0.000001081 -0.000000224 0.000000218 26 6 0.000001105 -0.000000267 0.000000197 27 6 0.000001610 -0.000000328 0.000000310 28 6 0.000002123 -0.000000250 0.000000578 29 6 0.000002159 -0.000000205 0.000000594 30 6 0.000001618 -0.000000152 0.000000437 31 6 0.000002695 -0.000000279 0.000000739 32 1 -0.000001666 -0.000000162 -0.000000736 33 1 -0.000001844 -0.000000396 -0.000001021 34 1 -0.000001485 0.000000743 0.000000088 35 1 -0.000000690 0.000001415 0.000000969 36 1 0.000000347 -0.000000135 0.000000016 37 1 -0.000000114 -0.000000172 -0.000000212 38 1 0.000000705 -0.000000291 0.000000010 39 1 0.000001626 -0.000000345 0.000000299 40 1 0.000002539 -0.000000166 0.000000772 41 1 0.000001623 -0.000000129 0.000000480 42 1 -0.000000232 -0.000000642 -0.000000623 43 1 -0.000000664 -0.000000802 -0.000000913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003097 RMS 0.000000888 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 0.000000022 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 20 107 DE= 1.59D-11 DEPred=-8.66D-12 R=-1.84D+00 Trust test=-1.84D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00100 0.00506 0.00592 0.00731 0.01139 Eigenvalues --- 0.01210 0.01296 0.01534 0.01627 0.01842 Eigenvalues --- 0.01857 0.01883 0.01942 0.02075 0.02119 Eigenvalues --- 0.02120 0.02147 0.02183 0.02188 0.02223 Eigenvalues --- 0.02229 0.02238 0.02254 0.02261 0.02299 Eigenvalues --- 0.02321 0.02363 0.02462 0.02495 0.02525 Eigenvalues --- 0.02624 0.03479 0.03790 0.04705 0.05379 Eigenvalues --- 0.05579 0.06441 0.06921 0.07044 0.07547 Eigenvalues --- 0.07866 0.08219 0.09305 0.12364 0.12839 Eigenvalues --- 0.15469 0.15757 0.15917 0.15974 0.15999 Eigenvalues --- 0.16003 0.16004 0.16017 0.16143 0.16156 Eigenvalues --- 0.16364 0.17407 0.19931 0.21685 0.22067 Eigenvalues --- 0.22634 0.23009 0.23548 0.23641 0.23674 Eigenvalues --- 0.23995 0.24418 0.24799 0.24893 0.24981 Eigenvalues --- 0.25312 0.25515 0.25860 0.26232 0.27007 Eigenvalues --- 0.28429 0.29730 0.32833 0.33798 0.34825 Eigenvalues --- 0.34909 0.35421 0.35499 0.35803 0.35869 Eigenvalues --- 0.35881 0.35928 0.35956 0.36110 0.36256 Eigenvalues --- 0.36370 0.36471 0.36999 0.38197 0.40810 Eigenvalues --- 0.41211 0.41497 0.42044 0.42521 0.42983 Eigenvalues --- 0.43775 0.45002 0.45281 0.46239 0.46483 Eigenvalues --- 0.46870 0.47257 0.47399 0.48112 0.50045 Eigenvalues --- 0.50550 0.52225 0.52332 0.52730 0.53375 Eigenvalues --- 0.53861 0.54667 0.54737 0.56969 0.56996 Eigenvalues --- 0.61076 0.67223 1.28816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-9.92480042D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00180621D-03 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 3.34100 0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00001 0.00001 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 -0.00000 0.00000 -0.00000 -0.00000 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0.83854 D26 0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 0.00000 0.00000 -2.93627 D33 -2.99295 -0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 -0.00000 0.00000 0.00000 0.00000 -0.89022 D37 -2.98596 0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 -0.00000 0.00000 -0.00000 -0.00000 1.03035 D45 0.09162 -0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 0.00000 0.00000 -3.03115 D47 -1.97014 -0.00000 0.00000 0.00000 0.00000 -1.97014 D48 1.19028 -0.00000 0.00000 0.00000 0.00000 1.19028 D49 2.21914 -0.00000 0.00000 -0.00000 -0.00000 2.21914 D50 -0.90362 -0.00000 0.00000 0.00000 0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 0.00000 0.00000 3.04243 D55 0.04918 -0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 -0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 0.00000 0.00000 0.00000 0.00000 -0.06331 D61 0.06371 0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 -0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00001 -0.00001 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07502 -0.00000 0.00000 -0.00007 -0.00007 -3.07509 D80 0.06712 -0.00000 0.00000 -0.00007 -0.00007 0.06705 D81 0.07816 -0.00000 0.00000 -0.00007 -0.00007 0.07809 D82 -3.06288 -0.00000 0.00000 -0.00007 -0.00007 -3.06295 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00001 -0.00001 0.00894 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00001 -0.00001 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14052 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00001 0.00001 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.093176D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233492 5.334818 7.763219 2 9 0 -0.209882 7.357433 1.458849 3 9 0 3.035374 10.100014 4.839439 4 8 0 2.786689 5.893094 5.091418 5 1 0 1.841230 5.708163 5.039604 6 7 0 4.846995 6.242501 1.499958 7 7 0 4.806155 8.242563 2.548193 8 7 0 4.711677 7.233173 3.441761 9 7 0 1.918375 7.707936 8.768187 10 7 0 -0.159771 9.190526 15.909504 11 6 0 4.889047 7.595878 1.403996 12 6 0 4.725140 6.052932 2.797279 13 6 0 4.466993 7.507001 4.832557 14 6 0 2.978498 7.285977 5.179772 15 6 0 2.077009 8.054420 4.163792 16 6 0 1.283489 7.344914 3.263292 17 6 0 0.549880 8.050002 2.326602 18 6 0 0.525029 9.443441 2.307308 19 6 0 1.348598 10.127425 3.174046 20 6 0 2.124177 9.440043 4.058438 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252301 7.097362 7.625954 23 6 0 1.777296 5.495466 9.377440 24 6 0 1.657978 6.836583 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068328 6.441360 12.147551 27 6 0 0.700242 6.918348 13.391476 28 6 0 0.530012 8.292026 13.583790 29 6 0 0.732318 9.179793 12.523084 30 6 0 1.099859 8.692677 11.283604 31 6 0 0.149368 8.788419 14.867561 32 1 0 4.989774 8.118170 0.467341 33 1 0 4.646992 5.111138 3.311737 34 1 0 1.269202 6.266390 3.229064 35 1 0 -0.182956 9.937107 1.649702 36 1 0 2.643796 8.886339 6.628799 37 1 0 1.608261 4.622604 9.985547 38 1 0 1.201632 5.377074 12.017764 39 1 0 0.545590 6.235925 14.214067 40 1 0 0.600008 10.240743 12.676296 41 1 0 1.258174 9.368515 10.456559 42 1 0 4.749543 8.536213 5.018568 43 1 0 5.061622 6.838388 5.451945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847096 5.178491 5.414288 4.155181 4.674316 7 N 6.501543 5.208719 3.440291 4.008272 4.628292 8 N 5.331055 5.307459 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325029 14.566543 11.557787 11.686987 11.588166 11 C 7.252867 5.104797 4.637787 4.573452 5.105908 12 C 5.602192 5.277079 4.837830 3.007692 3.669308 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835112 1.408801 1.950006 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085900 4.159300 3.809485 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753241 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170585 2.856519 2.964466 23 C 1.685121 8.373762 6.586203 4.421195 4.343518 24 C 2.555758 8.514422 6.054426 4.884880 4.846670 25 C 3.984066 9.734890 7.056297 6.340606 6.278204 26 C 4.669520 10.803766 8.406159 7.283019 7.187341 27 C 6.044477 11.975338 9.418767 8.619476 8.515878 28 C 6.747294 12.183395 9.274121 9.108669 9.022127 29 C 6.300292 11.252824 8.073987 8.381676 8.323724 30 C 4.995343 10.001206 6.874160 7.001873 6.960208 31 C 8.169615 13.489638 10.517249 10.531445 10.437390 32 H 8.280940 5.347731 5.182917 5.584500 6.052029 33 H 5.068599 5.662885 5.460776 2.690622 3.348769 34 H 4.728239 2.551809 4.517670 2.431148 1.979113 35 H 8.024672 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368008 3.642864 37 H 2.415969 9.137260 7.649908 5.191853 5.069031 38 H 4.378091 10.835353 8.786189 7.124110 7.015228 39 H 6.728629 12.826695 10.440970 9.400148 9.280517 40 H 7.132650 11.610363 8.207748 9.011881 8.966827 41 H 4.947327 9.335868 5.936797 6.572644 6.563653 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033137 0.000000 10 N 15.536846 14.285786 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441607 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423717 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852586 4.620137 12.010648 16 C 4.125922 3.704904 3.434648 5.553263 12.861413 17 C 4.734511 4.266388 4.385355 6.594225 13.649162 18 C 5.438493 4.452884 4.868294 6.833472 13.621772 19 C 5.489443 3.987368 4.445072 6.121518 12.858649 20 C 4.917706 3.302697 3.456259 5.022378 12.071721 21 C 5.696988 4.538539 3.751297 2.372850 9.903988 22 C 6.707536 5.798043 4.855352 1.337537 8.877873 23 C 8.487393 7.959846 6.845619 2.299155 7.750713 24 C 8.864423 7.984164 7.019271 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299961 10.457694 9.470572 3.707681 4.818551 27 C 12.611920 11.669998 10.732547 4.845834 3.498983 28 C 12.994456 11.835212 11.021264 5.045667 2.586899 29 C 12.127142 10.815406 10.104210 4.203850 3.501968 30 C 10.759374 9.499823 8.756134 2.822589 4.820111 31 C 14.395909 13.181443 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860351 16.313435 33 H 2.145351 3.227097 2.126999 6.630351 14.087232 34 H 3.973786 4.108391 3.581974 5.760326 13.091451 35 H 6.242831 5.345091 5.871981 7.749685 14.279351 36 H 6.176486 4.662788 4.143224 2.547910 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686684 38 H 11.165208 10.529786 9.450574 4.062806 5.616180 39 H 13.422023 12.580605 11.592815 5.805942 3.478751 40 H 12.606878 11.147326 10.546466 4.840095 3.483368 41 H 10.142599 8.740606 8.105169 2.458453 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964196 43 H 4.002418 3.235545 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514620 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681713 3.823938 2.389019 18 C 4.824325 5.420014 5.066139 4.350311 2.790081 19 C 4.698573 5.305138 4.397917 3.841007 2.409882 20 C 4.253412 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558661 3.596283 23 C 8.813089 7.231810 5.651257 4.719029 5.815513 24 C 8.981318 7.639059 5.702326 4.777898 5.732281 25 C 10.334507 9.063666 7.020493 6.142932 7.002074 26 C 11.461011 10.047424 8.136071 7.274069 8.207302 27 C 12.716321 11.365991 9.369633 8.529812 9.398739 28 C 12.955045 11.788192 9.628092 8.811058 9.549137 29 C 11.975863 10.968645 8.711500 7.909242 8.541219 30 C 10.638024 9.598366 7.372884 6.539484 7.214840 31 C 14.323208 13.195161 10.999328 10.203654 10.900698 32 H 1.077153 3.124717 4.438687 5.190836 4.706593 33 H 3.141975 1.075989 2.843494 3.317130 3.999215 34 H 4.266344 3.489342 3.786314 2.786846 2.173320 35 H 5.591685 6.363423 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184689 2.662629 37 H 9.656445 7.964419 6.560899 5.662736 6.774210 38 H 11.453043 9.893899 8.174740 7.318422 8.343820 39 H 13.594595 12.159160 10.247232 9.414889 10.327642 40 H 12.347304 11.495628 9.162486 8.401532 8.912029 41 H 9.913344 9.037561 6.737295 5.927982 6.480452 42 H 3.737489 3.331877 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406801 7.599113 8.193988 7.753768 6.631123 24 C 6.516883 7.602628 7.966541 7.359496 6.275646 25 C 7.817181 8.813710 9.057127 8.390305 7.384470 26 C 8.932679 9.965318 10.302332 9.705123 8.691413 27 C 10.153927 11.123610 11.369502 10.729139 9.772008 28 C 10.391219 11.259807 11.335115 10.601960 9.725823 29 C 9.455914 10.260505 10.221280 9.417129 8.582263 30 C 8.134838 8.996855 9.025961 8.239254 7.335585 31 C 11.748573 12.569062 12.582930 11.830865 11.007344 32 H 4.706572 4.813955 5.007571 4.962008 4.780688 33 H 4.037976 5.137484 6.063687 6.005123 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259832 8.457344 9.130674 8.761679 7.655358 38 H 8.973286 10.074122 10.549222 10.039859 8.983856 39 H 11.031492 12.025087 12.331240 11.733314 10.765459 40 H 9.872062 10.579132 10.399867 9.532365 8.788156 41 H 7.472529 8.266581 8.182507 7.322508 6.456859 42 H 4.063707 5.012011 5.101030 4.183377 2.937909 43 H 4.395573 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011415 4.719849 3.011788 2.500890 1.397179 27 C 7.205674 5.973457 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202869 4.253500 2.785637 29 C 6.454685 5.534326 4.955938 3.747019 2.414340 30 C 5.092269 4.153500 3.783456 2.471842 1.397876 31 C 8.775262 7.728058 6.605688 5.681543 4.213698 32 H 6.491695 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319031 6.721280 7.304545 8.753986 34 H 3.869497 4.581445 6.217315 6.556873 7.921770 35 H 5.999228 7.050547 9.126264 8.866189 9.894419 36 H 1.080597 2.085192 4.450153 3.861634 4.914792 37 H 4.829346 3.479496 1.077151 2.227080 2.930858 38 H 6.192245 4.832318 2.704943 2.735573 2.158525 39 H 8.138345 6.859896 5.045625 4.640086 3.394282 40 H 6.933622 6.173887 5.897975 4.612335 3.394990 41 H 4.460959 3.762812 4.053948 2.659028 2.141221 42 H 2.691026 3.886511 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291479 5.482146 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434498 13.670148 13.854997 12.829417 11.508825 33 H 9.625379 10.974697 11.514453 10.804052 9.431873 34 H 8.922465 10.199186 10.576860 9.754741 8.413748 35 H 11.135115 12.155748 12.068019 10.938084 9.798280 36 H 6.238321 7.306448 7.293366 6.203423 4.907999 37 H 2.876397 4.206577 5.251155 5.289077 4.302199 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292295 9.440335 9.551288 8.536396 7.252265 43 H 7.806098 9.058928 9.422073 8.615455 7.289870 31 32 33 34 35 31 C 0.000000 32 H 15.206745 0.000000 33 H 12.933989 4.153353 0.000000 34 H 11.961156 4.989875 3.570841 0.000000 35 H 13.271839 5.609246 7.027143 4.251742 0.000000 36 H 8.608655 6.637565 5.409976 4.506866 5.821172 37 H 6.581522 10.688773 7.349305 6.961829 10.046826 38 H 4.567918 12.460975 9.366756 8.833838 11.410858 39 H 2.664446 14.569355 11.702454 11.008852 13.118414 40 H 2.667201 13.146633 11.418664 10.271003 11.058526 41 H 4.585073 10.736512 8.980970 7.865112 8.942085 42 H 10.873264 4.576696 3.828176 4.524068 6.135251 43 H 10.797531 5.146775 2.781331 4.432926 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590578 2.205556 0.000000 39 H 8.304423 4.648919 2.447808 0.000000 40 H 6.525619 6.310324 4.944784 4.290253 0.000000 41 H 4.099291 4.782058 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459112 10.369270 8.874957 43 H 3.380085 6.114650 7.755317 9.875844 9.147310 41 42 43 41 H 0.000000 42 H 6.515684 0.000000 43 H 6.775981 1.779838 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): 0.3357449 0.0584791 0.0557242 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 2822.9052114156 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 = 2822.8699937423 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2898 1246. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 464. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2649 587. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000553 -0.000000182 -0.000000364 2 9 -0.000001615 0.000001489 0.000000687 3 9 0.000000228 -0.000000021 0.000000056 4 8 -0.000001114 -0.000000017 -0.000000374 5 1 -0.000001132 0.000000340 -0.000000132 6 7 -0.000002051 -0.000000281 -0.000000881 7 7 -0.000001103 -0.000000332 -0.000000678 8 7 -0.000001091 -0.000000431 -0.000000706 9 7 0.000000552 -0.000000164 0.000000088 10 7 0.000003092 -0.000000307 0.000000875 11 6 -0.000001481 -0.000000254 -0.000000749 12 6 -0.000001682 -0.000000358 -0.000001026 13 6 -0.000000592 -0.000000510 -0.000000702 14 6 -0.000000505 -0.000000120 -0.000000225 15 6 -0.000000670 0.000000490 0.000000053 16 6 -0.000001172 0.000000704 0.000000204 17 6 -0.000001190 0.000000979 0.000000453 18 6 -0.000000683 0.000001151 0.000000698 19 6 -0.000000131 0.000000676 0.000000633 20 6 -0.000000226 0.000000403 0.000000173 21 6 -0.000000056 -0.000000122 -0.000000053 22 6 0.000000091 -0.000000034 -0.000000097 23 6 0.000000026 -0.000000131 -0.000000073 24 6 0.000000517 -0.000000183 -0.000000002 25 6 0.000001115 -0.000000228 0.000000249 26 6 0.000001118 -0.000000254 0.000000172 27 6 0.000001653 -0.000000307 0.000000332 28 6 0.000002128 -0.000000242 0.000000561 29 6 0.000002118 -0.000000214 0.000000569 30 6 0.000001604 -0.000000158 0.000000465 31 6 0.000002695 -0.000000308 0.000000695 32 1 -0.000001667 -0.000000162 -0.000000734 33 1 -0.000001860 -0.000000387 -0.000001007 34 1 -0.000001482 0.000000751 0.000000098 35 1 -0.000000733 0.000001425 0.000000934 36 1 0.000000366 -0.000000135 0.000000006 37 1 -0.000000110 -0.000000189 -0.000000191 38 1 0.000000740 -0.000000300 0.000000006 39 1 0.000001641 -0.000000339 0.000000300 40 1 0.000002523 -0.000000185 0.000000767 41 1 0.000001592 -0.000000134 0.000000467 42 1 -0.000000223 -0.000000642 -0.000000621 43 1 -0.000000678 -0.000000779 -0.000000926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003092 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000027 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 20 108 DE= -4.55D-12 DEPred=-1.09D-11 R= 4.16D-01 Trust test= 4.16D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00101 0.00503 0.00594 0.00736 0.01135 Eigenvalues --- 0.01207 0.01289 0.01537 0.01626 0.01842 Eigenvalues --- 0.01867 0.01892 0.01935 0.02077 0.02119 Eigenvalues --- 0.02121 0.02153 0.02183 0.02188 0.02223 Eigenvalues --- 0.02229 0.02238 0.02254 0.02261 0.02304 Eigenvalues --- 0.02323 0.02362 0.02462 0.02496 0.02525 Eigenvalues --- 0.02624 0.03479 0.03791 0.04740 0.05380 Eigenvalues --- 0.05579 0.06441 0.06927 0.07052 0.07548 Eigenvalues --- 0.07872 0.08219 0.09306 0.12369 0.12840 Eigenvalues --- 0.15474 0.15767 0.15918 0.15973 0.15999 Eigenvalues --- 0.16003 0.16004 0.16017 0.16143 0.16156 Eigenvalues --- 0.16366 0.17413 0.19939 0.21671 0.22067 Eigenvalues --- 0.22654 0.23009 0.23554 0.23638 0.23683 Eigenvalues --- 0.23995 0.24424 0.24814 0.24894 0.24981 Eigenvalues --- 0.25308 0.25521 0.25859 0.26236 0.27026 Eigenvalues --- 0.28436 0.29718 0.32841 0.33841 0.34833 Eigenvalues --- 0.34909 0.35412 0.35502 0.35803 0.35869 Eigenvalues --- 0.35882 0.35928 0.35956 0.36112 0.36256 Eigenvalues --- 0.36370 0.36474 0.37006 0.38179 0.40825 Eigenvalues --- 0.41211 0.41473 0.42044 0.42529 0.42982 Eigenvalues --- 0.43771 0.44990 0.45277 0.46239 0.46483 Eigenvalues --- 0.46872 0.47257 0.47400 0.48129 0.50043 Eigenvalues --- 0.50551 0.52229 0.52318 0.52739 0.53379 Eigenvalues --- 0.53860 0.54624 0.54731 0.56968 0.57003 Eigenvalues --- 0.61100 0.67337 1.28815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.42542063D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01380339D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 -0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00001 -0.00001 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 0.00000 0.00000 -0.77749 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 -0.00000 0.00000 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0.00000 0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98141 -0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00001 0.00001 -3.12823 D78 0.00234 0.00000 0.00000 0.00001 0.00001 0.00234 D79 -3.07509 0.00000 0.00000 0.00008 0.00008 -3.07501 D80 0.06705 0.00000 0.00000 0.00008 0.00008 0.06713 D81 0.07809 0.00000 0.00000 0.00008 0.00008 0.07817 D82 -3.06295 0.00000 0.00000 0.00008 0.00008 -3.06287 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00894 0.00000 0.00000 0.00001 0.00001 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00001 0.00001 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00001 -0.00001 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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 0.000047 0.000004 NO Predicted change in Energy=-1.384577D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233467 5.334817 7.763213 2 9 0 -0.209882 7.357470 1.458846 3 9 0 3.035402 10.100011 4.839444 4 8 0 2.786673 5.893093 5.091415 5 1 0 1.841212 5.708171 5.039598 6 7 0 4.846986 6.242484 1.499958 7 7 0 4.806167 8.242544 2.548196 8 7 0 4.711675 7.233154 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159765 9.190521 15.909508 11 6 0 4.889055 7.595861 1.403999 12 6 0 4.725127 6.052914 2.797279 13 6 0 4.466993 7.506984 4.832559 14 6 0 2.978496 7.285974 5.179771 15 6 0 2.077015 8.054428 4.163793 16 6 0 1.283488 7.344933 3.263291 17 6 0 0.549887 8.050029 2.326601 18 6 0 0.525051 9.443469 2.307310 19 6 0 1.348627 10.127443 3.174049 20 6 0 2.124198 9.440051 4.058441 21 6 0 2.626817 7.812875 6.505994 22 6 0 2.252293 7.097361 7.625952 23 6 0 1.777274 5.495467 9.377436 24 6 0 1.657970 6.836585 9.749516 25 6 0 1.270648 7.320233 11.080423 26 6 0 1.068408 6.441366 12.147570 27 6 0 0.700324 6.918353 13.391497 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732236 9.179785 12.523065 30 6 0 1.099776 8.692671 11.283584 31 6 0 0.149371 8.788415 14.867563 32 1 0 4.989790 8.118153 0.467344 33 1 0 4.646966 5.111120 3.311736 34 1 0 1.269190 6.266409 3.229061 35 1 0 -0.182929 9.937143 1.649705 36 1 0 2.643808 8.886337 6.628801 37 1 0 1.608226 4.622607 9.985541 38 1 0 1.201780 5.377087 12.017798 39 1 0 0.545737 6.235935 14.214104 40 1 0 0.599863 10.240729 12.676262 41 1 0 1.258028 9.368504 10.456523 42 1 0 4.749553 8.536192 5.018571 43 1 0 5.061615 6.838363 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221791 0.000000 5 H 2.776930 4.443979 4.555700 0.964768 0.000000 6 N 6.847095 5.178494 5.414288 4.155181 4.674315 7 N 6.501543 5.208722 3.440292 4.008272 4.628292 8 N 5.331054 5.307460 3.603092 2.867535 3.621907 9 N 2.596334 7.620941 4.733369 4.191211 4.231712 10 N 9.325027 14.566544 11.557793 11.686987 11.588167 11 C 7.252867 5.104801 4.637788 4.573453 5.105908 12 C 5.602190 5.277080 4.837830 3.007692 3.669306 13 C 4.277345 5.768661 2.961974 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514043 3.610039 2.357841 2.456719 2.515464 16 C 5.019195 2.342292 3.625453 2.776588 2.478973 17 C 6.305836 1.345320 4.085901 4.159301 3.809484 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807577 2.859252 2.390011 2.682773 22 C 1.767981 6.645536 4.170586 2.856519 2.964467 23 C 1.685121 8.373763 6.586203 4.421195 4.343520 24 C 2.555758 8.514423 6.054426 4.884879 4.846671 25 C 3.984065 9.734891 7.056299 6.340606 6.278205 26 C 4.669518 10.803800 8.406156 7.283019 7.187355 27 C 6.044476 11.975368 9.418766 8.619476 8.515890 28 C 6.747292 12.183395 9.274126 9.108668 9.022127 29 C 6.300290 11.252793 8.073997 8.381675 8.323714 30 C 4.995342 10.001171 6.874169 7.001872 6.960196 31 C 8.169613 13.489639 10.517254 10.531444 10.437391 32 H 8.280941 5.347738 5.182919 5.584501 6.052029 33 H 5.068597 5.662885 5.460775 2.690620 3.348766 34 H 4.728237 2.551809 4.517670 2.431149 1.979112 35 H 8.024672 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642865 37 H 2.415970 9.137260 7.649909 5.191853 5.069033 38 H 4.378088 10.835413 8.786180 7.124109 7.015253 39 H 6.728628 12.826745 10.440966 9.400148 9.280536 40 H 7.132649 11.610309 8.207763 9.011880 8.966810 41 H 4.947325 9.335802 5.936812 6.572642 6.563629 42 H 4.910454 6.217477 2.327215 3.293051 4.056673 43 H 3.949813 6.633476 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536847 14.285790 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941585 15.441610 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584632 2.423717 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248752 3.177076 2.852587 4.620136 12.010650 16 C 4.125925 3.704907 3.434649 5.553262 12.861414 17 C 4.734514 4.266391 4.385357 6.594224 13.649164 18 C 5.438496 4.452887 4.868295 6.833472 13.621775 19 C 5.489445 3.987370 4.445073 6.121518 12.858653 20 C 4.917707 3.302699 3.456259 5.022378 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707537 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299156 7.750710 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299950 10.457680 9.470556 3.707679 4.818551 27 C 12.611911 11.669987 10.732533 4.845832 3.498983 28 C 12.994457 11.835215 11.021264 5.045667 2.586899 29 C 12.127151 10.815421 10.104225 4.203852 3.501967 30 C 10.759383 9.499839 8.756150 2.822592 4.820111 31 C 14.395910 13.181446 12.400903 6.441988 1.158837 32 H 2.145884 2.092639 3.115724 8.860353 16.313439 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973789 4.108394 3.581975 5.760325 13.091451 35 H 6.242834 5.345094 5.871982 7.749684 14.279354 36 H 6.176486 4.662789 4.143224 2.547911 9.699694 37 H 9.225980 8.868195 7.698533 3.331277 7.686677 38 H 11.165187 10.529758 9.450542 4.062801 5.616181 39 H 13.422008 12.580586 11.592792 5.805940 3.478751 40 H 12.606895 11.147352 10.546492 4.840100 3.483368 41 H 10.142617 8.740636 8.105200 2.458459 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964199 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242962 3.201160 1.544353 0.000000 15 C 3.966650 3.589695 2.541444 1.560577 0.000000 16 C 4.064486 3.705584 3.552966 2.559184 1.394264 17 C 4.459355 4.652164 4.681714 3.823938 2.389019 18 C 4.824329 5.420015 5.066139 4.350311 2.790081 19 C 4.698576 5.305138 4.397916 3.841007 2.409882 20 C 4.253415 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506033 1.469752 2.417961 22 C 6.775966 5.524659 3.588277 2.558660 3.596282 23 C 8.813089 7.231808 5.651255 4.719029 5.815514 24 C 8.981318 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461001 10.047410 8.136050 7.274065 8.207312 27 C 12.716312 11.365979 9.369616 8.529809 9.398748 28 C 12.955047 11.788191 9.628093 8.811059 9.549138 29 C 11.975876 10.968656 8.711519 7.909246 8.541211 30 C 10.638037 9.598378 7.372905 6.539488 7.214830 31 C 14.323210 13.195161 10.999329 10.203656 10.900700 32 H 1.077153 3.124717 4.438687 5.190838 4.706596 33 H 3.141975 1.075989 2.843494 3.317128 3.999214 34 H 4.266347 3.489343 3.786315 2.786846 2.173320 35 H 5.591690 6.363424 6.136612 5.429979 3.869444 36 H 5.831382 5.200070 2.907422 2.184688 2.662629 37 H 9.656446 7.964419 6.560900 5.662737 6.774210 38 H 11.453021 9.893872 8.174701 7.318414 8.343836 39 H 13.594580 12.159140 10.247204 9.414885 10.327656 40 H 12.347324 11.495647 9.162518 8.401538 8.912016 41 H 9.913366 9.037585 6.737335 5.927989 6.480432 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673029 4.970433 4.253569 2.981752 22 C 4.475788 5.647024 6.064284 5.460535 4.269864 23 C 6.406802 7.599114 8.193989 7.753769 6.631124 24 C 6.516883 7.602628 7.966541 7.359497 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384472 26 C 8.932699 9.965345 10.302358 9.705141 8.691423 27 C 10.153945 11.123634 11.369527 10.729156 9.772017 28 C 10.391219 11.259808 11.335118 10.601963 9.725826 29 C 9.455896 10.260481 10.221258 9.417116 8.582258 30 C 8.134817 8.996827 9.025935 8.239238 7.335578 31 C 11.748574 12.569063 12.582933 11.830869 11.007348 32 H 4.706576 4.813960 5.007576 4.962012 4.780691 33 H 4.037976 5.137484 6.063687 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857246 4.845081 3.892704 2.680177 37 H 7.259832 8.457344 9.130674 8.761680 7.655359 38 H 8.973321 10.074169 10.549266 10.039887 8.983869 39 H 11.031521 12.025127 12.331279 11.733340 10.765472 40 H 9.872031 10.579090 10.399827 9.532341 8.788147 41 H 7.472488 8.266527 8.182454 7.322474 6.456844 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395574 5.620642 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011411 4.719847 3.011787 2.500889 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397390 6.315799 5.202866 4.253500 2.785636 29 C 6.454690 5.534328 4.955935 3.747019 2.414340 30 C 5.092274 4.153502 3.783453 2.471842 1.397876 31 C 8.775264 7.728058 6.605685 5.681542 4.213698 32 H 6.491697 7.731854 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304542 8.753983 34 H 3.869496 4.581443 6.217316 6.556873 7.921770 35 H 5.999227 7.050545 9.126265 8.866189 9.894421 36 H 1.080597 2.085192 4.450153 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192236 4.832312 2.704944 2.735571 2.158525 39 H 8.138341 6.859893 5.045625 4.640085 3.394282 40 H 6.933630 6.173890 5.897971 4.612335 3.394989 41 H 4.460969 3.762817 4.053944 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901558 7.094180 43 H 2.826470 3.561695 5.291477 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434490 13.670141 13.855000 12.829428 11.508836 33 H 9.625363 10.974683 11.514451 10.804061 9.431883 34 H 8.922485 10.199203 10.576859 9.754722 8.413726 35 H 11.135146 12.155777 12.068021 10.938056 9.798248 36 H 6.238316 7.306445 7.293369 6.203432 4.908008 37 H 2.876397 4.206574 5.251149 5.289070 4.302192 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292271 9.440315 9.551290 8.536421 7.252292 43 H 7.806067 9.058902 9.422072 8.615480 7.289898 31 32 33 34 35 31 C 0.000000 32 H 15.206749 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989880 3.570841 0.000000 35 H 13.271842 5.609253 7.027143 4.251741 0.000000 36 H 8.608659 6.637566 5.409975 4.506865 5.821171 37 H 6.581516 10.688774 7.349304 6.961829 10.046825 38 H 4.567919 12.460957 9.366727 8.833875 11.410911 39 H 2.664446 14.569343 11.702432 11.008882 13.118461 40 H 2.667201 13.146652 11.418682 10.270970 11.058476 41 H 4.585073 10.736532 8.980992 7.865071 8.942022 42 H 10.873267 4.576695 3.828176 4.524069 6.135251 43 H 10.797531 5.146774 2.781332 4.432927 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590566 2.205563 0.000000 39 H 8.304417 4.648919 2.447809 0.000000 40 H 6.525632 6.310314 4.944784 4.290253 0.000000 41 H 4.099308 4.782050 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459067 10.369237 8.874999 43 H 3.380085 6.114651 7.755260 9.875802 9.147353 41 42 43 41 H 0.000000 42 H 6.515736 0.000000 43 H 6.776037 1.779837 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): 0.3357449 0.0584791 0.0557241 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 2822.9051327540 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 = 2822.8699150836 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000069 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2465 2432. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2867 2675. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 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 -0.000000480 -0.000000132 -0.000000292 2 9 -0.000001653 0.000001445 0.000000661 3 9 0.000000308 0.000000003 0.000000113 4 8 -0.000001074 0.000000083 -0.000000393 5 1 -0.000001190 0.000000317 -0.000000126 6 7 -0.000002023 -0.000000256 -0.000000902 7 7 -0.000001027 -0.000000309 -0.000000649 8 7 -0.000001089 -0.000000368 -0.000000784 9 7 0.000000552 -0.000000154 0.000000132 10 7 0.000003092 -0.000000328 0.000000838 11 6 -0.000001565 -0.000000309 -0.000000717 12 6 -0.000001668 -0.000000388 -0.000000997 13 6 -0.000000598 -0.000000492 -0.000000723 14 6 -0.000000631 -0.000000088 -0.000000338 15 6 -0.000000651 0.000000324 0.000000040 16 6 -0.000001071 0.000000722 0.000000289 17 6 -0.000001117 0.000001176 0.000000530 18 6 -0.000000717 0.000001075 0.000000684 19 6 -0.000000288 0.000000779 0.000000451 20 6 -0.000000246 0.000000232 0.000000250 21 6 -0.000000048 -0.000000053 -0.000000033 22 6 0.000000013 -0.000000139 -0.000000115 23 6 -0.000000006 -0.000000190 -0.000000112 24 6 0.000000634 -0.000000166 -0.000000014 25 6 0.000001074 -0.000000233 0.000000219 26 6 0.000001103 -0.000000269 0.000000206 27 6 0.000001607 -0.000000348 0.000000301 28 6 0.000002114 -0.000000247 0.000000591 29 6 0.000002168 -0.000000201 0.000000582 30 6 0.000001616 -0.000000138 0.000000441 31 6 0.000002706 -0.000000270 0.000000740 32 1 -0.000001668 -0.000000162 -0.000000729 33 1 -0.000001839 -0.000000394 -0.000001028 34 1 -0.000001480 0.000000745 0.000000086 35 1 -0.000000681 0.000001413 0.000000974 36 1 0.000000346 -0.000000140 0.000000011 37 1 -0.000000114 -0.000000164 -0.000000216 38 1 0.000000700 -0.000000285 0.000000013 39 1 0.000001624 -0.000000345 0.000000298 40 1 0.000002541 -0.000000164 0.000000773 41 1 0.000001627 -0.000000131 0.000000483 42 1 -0.000000236 -0.000000648 -0.000000623 43 1 -0.000000666 -0.000000802 -0.000000913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003092 RMS 0.000000889 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 0.000000029 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 20 109 DE= 2.41D-11 DEPred=-1.38D-11 R=-1.74D+00 Trust test=-1.74D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00101 0.00505 0.00590 0.00730 0.01139 Eigenvalues --- 0.01209 0.01296 0.01534 0.01627 0.01841 Eigenvalues --- 0.01856 0.01883 0.01945 0.02075 0.02119 Eigenvalues --- 0.02120 0.02146 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02301 Eigenvalues --- 0.02321 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02624 0.03481 0.03796 0.04694 0.05380 Eigenvalues --- 0.05578 0.06452 0.06921 0.07028 0.07541 Eigenvalues --- 0.07870 0.08223 0.09305 0.12366 0.12841 Eigenvalues --- 0.15463 0.15753 0.15916 0.15974 0.15999 Eigenvalues --- 0.16003 0.16004 0.16017 0.16142 0.16155 Eigenvalues --- 0.16366 0.17388 0.19960 0.21679 0.22067 Eigenvalues --- 0.22630 0.23009 0.23550 0.23630 0.23674 Eigenvalues --- 0.23994 0.24419 0.24801 0.24894 0.24980 Eigenvalues --- 0.25311 0.25513 0.25859 0.26225 0.27023 Eigenvalues --- 0.28436 0.29743 0.32816 0.33809 0.34819 Eigenvalues --- 0.34909 0.35421 0.35500 0.35802 0.35869 Eigenvalues --- 0.35882 0.35929 0.35956 0.36110 0.36256 Eigenvalues --- 0.36372 0.36471 0.36999 0.38187 0.40804 Eigenvalues --- 0.41202 0.41476 0.42071 0.42545 0.42983 Eigenvalues --- 0.43769 0.44971 0.45286 0.46239 0.46465 Eigenvalues --- 0.46875 0.47258 0.47396 0.48111 0.50041 Eigenvalues --- 0.50540 0.52262 0.52323 0.52733 0.53340 Eigenvalues --- 0.53865 0.54614 0.54733 0.56963 0.57002 Eigenvalues --- 0.61087 0.67212 1.28813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.53808183D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48350 0.51650 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 -0.00000 0.00000 -0.00000 3.34100 R2 3.18442 0.00000 -0.00000 0.00000 0.00000 3.18442 R3 2.54229 0.00000 0.00000 -0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 -0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 -0.00000 0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 -0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 -0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 -0.00000 0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 -0.00000 -0.00000 0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 -0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 -0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 -0.00000 0.00000 2.05648 R21 2.94906 -0.00000 -0.00000 0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 -0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 -0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 -0.00000 0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 -0.00000 0.00000 0.00000 2.60298 R29 2.05050 -0.00000 -0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 -0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 0.00000 2.63972 R34 2.03552 -0.00000 -0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 -0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 -0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 -0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 -0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 -0.00000 0.00000 2.04079 R42 2.64167 0.00000 -0.00000 0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 -0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 -0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 -0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 0.00000 1.55301 A2 1.90320 0.00000 -0.00000 0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 -0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14127 D97 3.13874 0.00000 0.00000 -0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 -0.00000 0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 -0.00000 0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.179038D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233480 5.334818 7.763216 2 9 0 -0.209880 7.357451 1.458846 3 9 0 3.035386 10.100013 4.839442 4 8 0 2.786681 5.893094 5.091417 5 1 0 1.841221 5.708167 5.039601 6 7 0 4.846989 6.242492 1.499958 7 7 0 4.806160 8.242553 2.548194 8 7 0 4.711675 7.233163 3.441761 9 7 0 1.918374 7.707937 8.768187 10 7 0 -0.159768 9.190523 15.909506 11 6 0 4.889050 7.595869 1.403997 12 6 0 4.725133 6.052923 2.797279 13 6 0 4.466993 7.506993 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077012 8.054425 4.163792 16 6 0 1.283489 7.344923 3.263291 17 6 0 0.549884 8.050015 2.326600 18 6 0 0.525041 9.443454 2.307307 19 6 0 1.348612 10.127434 3.174047 20 6 0 2.124187 9.440048 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252297 7.097362 7.625953 23 6 0 1.777286 5.495467 9.377438 24 6 0 1.657975 6.836584 9.749517 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068367 6.441363 12.147561 27 6 0 0.700282 6.918350 13.391487 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732278 9.179789 12.523075 30 6 0 1.099819 8.692674 11.283595 31 6 0 0.149369 8.788416 14.867562 32 1 0 4.989780 8.118161 0.467342 33 1 0 4.646979 5.111129 3.311737 34 1 0 1.269197 6.266399 3.229062 35 1 0 -0.182940 9.937124 1.649701 36 1 0 2.643801 8.886338 6.628800 37 1 0 1.608245 4.622606 9.985545 38 1 0 1.201704 5.377080 12.017781 39 1 0 0.545662 6.235929 14.214085 40 1 0 0.599937 10.240736 12.676280 41 1 0 1.258103 9.368510 10.456542 42 1 0 4.749548 8.536204 5.018569 43 1 0 5.061619 6.838376 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325028 14.566545 11.557790 11.686987 11.588166 11 C 7.252866 5.104796 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514424 6.054426 4.884880 4.846670 25 C 3.984066 9.734892 7.056297 6.340606 6.278204 26 C 4.669519 10.803784 8.406158 7.283019 7.187348 27 C 6.044477 11.975354 9.418766 8.619476 8.515883 28 C 6.747293 12.183397 9.274123 9.108668 9.022126 29 C 6.300291 11.252810 8.073991 8.381675 8.323719 30 C 4.995343 10.001191 6.874164 7.001872 6.960202 31 C 8.169614 13.489640 10.517251 10.531444 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348768 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835384 8.786184 7.124110 7.015240 39 H 6.728629 12.826721 10.440967 9.400148 9.280526 40 H 7.132650 11.610338 8.207755 9.011880 8.966818 41 H 4.947326 9.335838 5.936804 6.572643 6.563641 42 H 4.910453 6.217476 2.327217 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285788 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256894 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434647 5.553263 12.861415 17 C 4.734510 4.266387 4.385355 6.594226 13.649165 18 C 5.438493 4.452883 4.868293 6.833474 13.621775 19 C 5.489443 3.987368 4.445072 6.121519 12.858653 20 C 4.917707 3.302698 3.456259 5.022379 12.071723 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750712 24 C 8.864422 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378389 2.432345 5.372534 26 C 11.299955 10.457687 9.470564 3.707680 4.818551 27 C 12.611915 11.669993 10.732540 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127146 10.815414 10.104218 4.203851 3.501968 30 C 10.759378 9.499831 8.756142 2.822591 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313437 33 H 2.145351 3.227097 2.126999 6.630350 14.087230 34 H 3.973785 4.108391 3.581973 5.760326 13.091452 35 H 6.242829 5.345090 5.871980 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686681 38 H 11.165198 10.529772 9.450558 4.062803 5.616180 39 H 13.422015 12.580596 11.592804 5.805941 3.478751 40 H 12.606886 11.147339 10.546479 4.840097 3.483368 41 H 10.142607 8.740621 8.105184 2.458456 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705582 3.552965 2.559184 1.394264 17 C 4.459350 4.652162 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461006 10.047417 8.136061 7.274067 8.207307 27 C 12.716316 11.365985 9.369624 8.529811 9.398744 28 C 12.955046 11.788191 9.628093 8.811058 9.549138 29 C 11.975869 10.968650 8.711509 7.909244 8.541216 30 C 10.638030 9.598371 7.372894 6.539486 7.214836 31 C 14.323209 13.195161 10.999328 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964418 6.560899 5.662737 6.774210 38 H 11.453032 9.893885 8.174721 7.318418 8.343828 39 H 13.594587 12.159150 10.247218 9.414887 10.327649 40 H 12.347314 11.495637 9.162502 8.401535 8.912023 41 H 9.913354 9.037573 6.737315 5.927985 6.480442 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384471 26 C 8.932690 9.965332 10.302347 9.705133 8.691418 27 C 10.153937 11.123623 11.369516 10.729148 9.772013 28 C 10.391220 11.259809 11.335119 10.601963 9.725825 29 C 9.455906 10.260495 10.221271 9.417125 8.582261 30 C 8.134828 8.996843 9.025950 8.239248 7.335582 31 C 11.748575 12.569064 12.582934 11.830869 11.007346 32 H 4.706572 4.813955 5.007571 4.962008 4.780689 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761681 7.655359 38 H 8.973304 10.074147 10.549245 10.039874 8.983863 39 H 11.031507 12.025108 12.331261 11.733328 10.765466 40 H 9.872048 10.579113 10.399849 9.532355 8.788152 41 H 7.472510 8.266556 8.182483 7.322493 6.456852 42 H 4.063707 5.012010 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011413 4.719848 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454687 5.534326 4.955936 3.747019 2.414340 30 C 5.092271 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645835 5.319030 6.721278 7.304543 8.753984 34 H 3.869497 4.581444 6.217316 6.556874 7.921771 35 H 5.999229 7.050548 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930856 38 H 6.192240 4.832315 2.704943 2.735572 2.158525 39 H 8.138343 6.859895 5.045625 4.640085 3.394282 40 H 6.933626 6.173888 5.897973 4.612335 3.394989 41 H 4.460964 3.762814 4.053946 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434494 13.670144 13.854999 12.829422 11.508831 33 H 9.625371 10.974690 11.514452 10.804056 9.431878 34 H 8.922475 10.199195 10.576860 9.754732 8.413738 35 H 11.135133 12.155765 12.068023 10.938074 9.798267 36 H 6.238318 7.306447 7.293368 6.203427 4.908003 37 H 2.876397 4.206576 5.251152 5.289074 4.302195 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292284 9.440325 9.551289 8.536408 7.252279 43 H 7.806083 9.058915 9.422072 8.615467 7.289883 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961157 4.989875 3.570839 0.000000 35 H 13.271843 5.609246 7.027141 4.251742 0.000000 36 H 8.608657 6.637566 5.409975 4.506865 5.821173 37 H 6.581519 10.688773 7.349304 6.961829 10.046828 38 H 4.567918 12.460966 9.366741 8.833856 11.410886 39 H 2.664446 14.569349 11.702443 11.008867 13.118440 40 H 2.667201 13.146642 11.418672 10.270988 11.058505 41 H 4.585073 10.736522 8.980980 7.865092 8.942057 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590573 2.205559 0.000000 39 H 8.304421 4.648919 2.447808 0.000000 40 H 6.525625 6.310319 4.944784 4.290253 0.000000 41 H 4.099300 4.782054 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459091 10.369254 8.874978 43 H 3.380085 6.114650 7.755289 9.875823 9.147330 41 42 43 41 H 0.000000 42 H 6.515709 0.000000 43 H 6.776008 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051879035 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 = 2822.8699702298 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1691 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3432 1155. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000506 -0.000000126 -0.000000300 2 9 -0.000001632 0.000001457 0.000000651 3 9 0.000000211 -0.000000070 0.000000024 4 8 -0.000001089 0.000000007 -0.000000385 5 1 -0.000001158 0.000000338 -0.000000136 6 7 -0.000001992 -0.000000243 -0.000000930 7 7 -0.000001024 -0.000000351 -0.000000674 8 7 -0.000001111 -0.000000441 -0.000000769 9 7 0.000000572 -0.000000144 0.000000088 10 7 0.000003101 -0.000000309 0.000000872 11 6 -0.000001573 -0.000000240 -0.000000782 12 6 -0.000001689 -0.000000352 -0.000000911 13 6 -0.000000615 -0.000000518 -0.000000668 14 6 -0.000000588 -0.000000082 -0.000000253 15 6 -0.000000630 0.000000405 0.000000082 16 6 -0.000001137 0.000000726 0.000000208 17 6 -0.000001164 0.000001049 0.000000509 18 6 -0.000000694 0.000001116 0.000000688 19 6 -0.000000183 0.000000714 0.000000582 20 6 -0.000000168 0.000000401 0.000000250 21 6 -0.000000043 -0.000000099 -0.000000104 22 6 0.000000043 -0.000000117 -0.000000097 23 6 0.000000002 -0.000000164 -0.000000142 24 6 0.000000556 -0.000000173 0.000000065 25 6 0.000001104 -0.000000204 0.000000219 26 6 0.000001114 -0.000000264 0.000000181 27 6 0.000001630 -0.000000269 0.000000344 28 6 0.000002140 -0.000000258 0.000000554 29 6 0.000002124 -0.000000221 0.000000618 30 6 0.000001609 -0.000000173 0.000000450 31 6 0.000002687 -0.000000311 0.000000670 32 1 -0.000001663 -0.000000163 -0.000000744 33 1 -0.000001856 -0.000000391 -0.000001010 34 1 -0.000001493 0.000000742 0.000000095 35 1 -0.000000731 0.000001428 0.000000944 36 1 0.000000354 -0.000000129 0.000000018 37 1 -0.000000113 -0.000000192 -0.000000198 38 1 0.000000726 -0.000000301 0.000000007 39 1 0.000001640 -0.000000343 0.000000294 40 1 0.000002529 -0.000000184 0.000000763 41 1 0.000001603 -0.000000127 0.000000471 42 1 -0.000000225 -0.000000633 -0.000000624 43 1 -0.000000670 -0.000000788 -0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003101 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000056 RMS 0.000000010 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 20 110 DE= -4.55D-13 DEPred=-1.18D-11 R= 3.86D-02 Trust test= 3.86D-02 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00097 0.00507 0.00601 0.00734 0.01136 Eigenvalues --- 0.01209 0.01290 0.01537 0.01626 0.01842 Eigenvalues --- 0.01865 0.01891 0.01938 0.02077 0.02119 Eigenvalues --- 0.02121 0.02152 0.02183 0.02188 0.02223 Eigenvalues --- 0.02229 0.02238 0.02254 0.02261 0.02306 Eigenvalues --- 0.02323 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02624 0.03481 0.03797 0.04715 0.05382 Eigenvalues --- 0.05578 0.06463 0.06938 0.07048 0.07558 Eigenvalues --- 0.07874 0.08225 0.09306 0.12369 0.12842 Eigenvalues --- 0.15470 0.15769 0.15918 0.15973 0.15999 Eigenvalues --- 0.16003 0.16004 0.16017 0.16142 0.16156 Eigenvalues --- 0.16367 0.17398 0.19956 0.21669 0.22067 Eigenvalues --- 0.22657 0.23009 0.23557 0.23642 0.23681 Eigenvalues --- 0.23994 0.24424 0.24813 0.24894 0.24981 Eigenvalues --- 0.25313 0.25514 0.25859 0.26234 0.27030 Eigenvalues --- 0.28442 0.29734 0.32838 0.33792 0.34826 Eigenvalues --- 0.34909 0.35419 0.35507 0.35803 0.35869 Eigenvalues --- 0.35882 0.35928 0.35956 0.36112 0.36257 Eigenvalues --- 0.36372 0.36471 0.36997 0.38238 0.40818 Eigenvalues --- 0.41207 0.41460 0.42055 0.42546 0.42982 Eigenvalues --- 0.43765 0.44970 0.45287 0.46239 0.46461 Eigenvalues --- 0.46876 0.47258 0.47397 0.48119 0.50041 Eigenvalues --- 0.50541 0.52253 0.52311 0.52735 0.53383 Eigenvalues --- 0.53866 0.54593 0.54730 0.56965 0.57011 Eigenvalues --- 0.61087 0.67193 1.28815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.73617006D-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= 9.73148316D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 -0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 -0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 -0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 -0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 -0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 -0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 -0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 -0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 -0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13363 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 -0.00000 -0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02373 0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 0.00000 0.00000 0.00000 0.00000 -0.12026 D20 1.74902 0.00000 0.00000 0.00000 0.00000 1.74902 D21 -0.35856 0.00000 0.00000 0.00000 0.00000 -0.35855 D22 -2.45076 -0.00000 0.00000 0.00000 0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 -0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D27 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0.00000 0.00000 0.09162 D46 -3.03115 0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97014 0.00000 0.00000 -0.00000 -0.00000 -1.97014 D48 1.19028 0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21914 0.00000 0.00000 0.00000 0.00000 2.21914 D50 -0.90362 0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 -0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00153 0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07505 0.00000 0.00000 0.00003 0.00003 -3.07503 D80 0.06709 0.00000 0.00000 0.00003 0.00003 0.06711 D81 0.07813 0.00000 0.00000 0.00003 0.00003 0.07816 D82 -3.06291 0.00000 0.00000 0.00003 0.00003 -3.06288 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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 0.000018 0.000004 NO Predicted change in Energy=-1.908673D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233471 5.334818 7.763214 2 9 0 -0.209881 7.357465 1.458846 3 9 0 3.035397 10.100011 4.839444 4 8 0 2.786674 5.893093 5.091416 5 1 0 1.841214 5.708170 5.039599 6 7 0 4.846986 6.242487 1.499958 7 7 0 4.806165 8.242547 2.548196 8 7 0 4.711675 7.233156 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159766 9.190522 15.909507 11 6 0 4.889053 7.595863 1.403998 12 6 0 4.725127 6.052917 2.797279 13 6 0 4.466993 7.506986 4.832559 14 6 0 2.978496 7.285974 5.179772 15 6 0 2.077014 8.054427 4.163793 16 6 0 1.283489 7.344930 3.263291 17 6 0 0.549887 8.050026 2.326601 18 6 0 0.525050 9.443465 2.307308 19 6 0 1.348624 10.127440 3.174048 20 6 0 2.124195 9.440050 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252294 7.097362 7.625952 23 6 0 1.777278 5.495467 9.377437 24 6 0 1.657972 6.836584 9.749516 25 6 0 1.270648 7.320232 11.080424 26 6 0 1.068397 6.441365 12.147568 27 6 0 0.700313 6.918352 13.391494 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732247 9.179786 12.523068 30 6 0 1.099787 8.692671 11.283587 31 6 0 0.149370 8.788415 14.867563 32 1 0 4.989786 8.118155 0.467344 33 1 0 4.646969 5.111122 3.311736 34 1 0 1.269192 6.266406 3.229061 35 1 0 -0.182930 9.937138 1.649702 36 1 0 2.643806 8.886337 6.628801 37 1 0 1.608231 4.622607 9.985543 38 1 0 1.201761 5.377085 12.017794 39 1 0 0.545718 6.235933 14.214099 40 1 0 0.599882 10.240731 12.676266 41 1 0 1.258047 9.368506 10.456528 42 1 0 4.749552 8.536195 5.018571 43 1 0 5.061616 6.838366 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178491 5.414288 4.155181 4.674315 7 N 6.501543 5.208720 3.440292 4.008272 4.628293 8 N 5.331054 5.307459 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191211 4.231711 10 N 9.325027 14.566545 11.557792 11.686986 11.588166 11 C 7.252866 5.104798 4.637788 4.573453 5.105909 12 C 5.602190 5.277078 4.837830 3.007692 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776588 2.478974 17 C 6.305837 1.345320 4.085901 4.159301 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822124 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807577 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373764 6.586203 4.421195 4.343520 24 C 2.555758 8.514424 6.054426 4.884879 4.846671 25 C 3.984066 9.734892 7.056298 6.340606 6.278204 26 C 4.669519 10.803797 8.406156 7.283019 7.187353 27 C 6.044476 11.975365 9.418765 8.619476 8.515888 28 C 6.747293 12.183396 9.274125 9.108668 9.022127 29 C 6.300291 11.252798 8.073995 8.381675 8.323715 30 C 4.995342 10.001177 6.874167 7.001872 6.960197 31 C 8.169613 13.489639 10.517253 10.531444 10.437390 32 H 8.280940 5.347734 5.182919 5.584501 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649909 5.191853 5.069032 38 H 4.378089 10.835406 8.786181 7.124109 7.015249 39 H 6.728628 12.826740 10.440966 9.400148 9.280533 40 H 7.132649 11.610317 8.207760 9.011880 8.966811 41 H 4.947326 9.335812 5.936810 6.572642 6.563631 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177075 2.852587 4.620137 12.010650 16 C 4.125923 3.704906 3.434648 5.553262 12.861414 17 C 4.734512 4.266389 4.385355 6.594225 13.649165 18 C 5.438493 4.452884 4.868293 6.833473 13.621776 19 C 5.489443 3.987368 4.445072 6.121519 12.858654 20 C 4.917707 3.302698 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299156 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299951 10.457682 9.470558 3.707679 4.818551 27 C 12.611912 11.669988 10.732535 4.845832 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127150 10.815419 10.104223 4.203852 3.501967 30 C 10.759382 9.499837 8.756148 2.822592 4.820111 31 C 14.395910 13.181446 12.400903 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630350 14.087230 34 H 3.973787 4.108392 3.581974 5.760326 13.091451 35 H 6.242830 5.345091 5.871981 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699694 37 H 9.225979 8.868194 7.698532 3.331277 7.686678 38 H 11.165190 10.529762 9.450546 4.062801 5.616180 39 H 13.422010 12.580589 11.592795 5.805941 3.478751 40 H 12.606892 11.147348 10.546489 4.840099 3.483368 41 H 10.142614 8.740632 8.105196 2.458458 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560578 0.000000 16 C 4.064484 3.705583 3.552965 2.559184 1.394264 17 C 4.459352 4.652163 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452870 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417961 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231808 5.651255 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461002 10.047412 8.136053 7.274066 8.207311 27 C 12.716313 11.365981 9.369618 8.529810 9.398747 28 C 12.955046 11.788191 9.628093 8.811059 9.549138 29 C 11.975874 10.968655 8.711516 7.909245 8.541213 30 C 10.638035 9.598376 7.372902 6.539488 7.214832 31 C 14.323210 13.195161 10.999329 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266345 3.489342 3.786314 2.786846 2.173320 35 H 5.591686 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656446 7.964419 6.560900 5.662737 6.774210 38 H 11.453024 9.893875 8.174706 7.318415 8.343834 39 H 13.594582 12.159143 10.247208 9.414886 10.327655 40 H 12.347321 11.495645 9.162514 8.401537 8.912018 41 H 9.913363 9.037581 6.737330 5.927988 6.480434 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406803 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384472 26 C 8.932697 9.965342 10.302356 9.705140 8.691422 27 C 10.153943 11.123632 11.369525 10.729155 9.772016 28 C 10.391220 11.259809 11.335119 10.601964 9.725826 29 C 9.455899 10.260485 10.221262 9.417119 8.582259 30 C 8.134820 8.996832 9.025940 8.239241 7.335580 31 C 11.748574 12.569064 12.582934 11.830870 11.007347 32 H 4.706574 4.813957 5.007573 4.962009 4.780689 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857246 4.845082 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761681 7.655359 38 H 8.973317 10.074164 10.549262 10.039885 8.983868 39 H 11.031518 12.025123 12.331276 11.733338 10.765471 40 H 9.872036 10.579096 10.399833 9.532345 8.788148 41 H 7.472494 8.266535 8.182462 7.322479 6.456846 42 H 4.063707 5.012011 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103747 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500890 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397390 6.315799 5.202866 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153502 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753983 34 H 3.869496 4.581444 6.217316 6.556874 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192237 4.832313 2.704944 2.735571 2.158525 39 H 8.138341 6.859894 5.045625 4.640085 3.394282 40 H 6.933629 6.173890 5.897971 4.612335 3.394989 41 H 4.460968 3.762816 4.053944 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901558 7.094181 43 H 2.826470 3.561694 5.291477 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434491 13.670142 13.854999 12.829426 11.508835 33 H 9.625365 10.974685 11.514452 10.804060 9.431882 34 H 8.922483 10.199201 10.576859 9.754725 8.413729 35 H 11.135144 12.155775 12.068023 10.938062 9.798254 36 H 6.238316 7.306446 7.293368 6.203431 4.908007 37 H 2.876397 4.206575 5.251150 5.289071 4.302193 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292274 9.440318 9.551290 8.536417 7.252289 43 H 7.806072 9.058906 9.422072 8.615477 7.289894 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989878 3.570840 0.000000 35 H 13.271843 5.609248 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821172 37 H 6.581516 10.688774 7.349304 6.961830 10.046828 38 H 4.567918 12.460959 9.366731 8.833871 11.410906 39 H 2.664446 14.569344 11.702435 11.008878 13.118457 40 H 2.667201 13.146649 11.418679 10.270975 11.058485 41 H 4.585073 10.736529 8.980989 7.865076 8.942032 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432927 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590568 2.205562 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525630 6.310316 4.944784 4.290253 0.000000 41 H 4.099306 4.782051 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459073 10.369241 8.874993 43 H 3.380085 6.114650 7.755268 9.875808 9.147347 41 42 43 41 H 0.000000 42 H 6.515729 0.000000 43 H 6.776029 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051733756 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 = 2822.8699557028 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1784. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2643 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1784. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3192 998. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000492 -0.000000121 -0.000000275 2 9 -0.000001643 0.000001444 0.000000648 3 9 0.000000288 -0.000000008 0.000000093 4 8 -0.000001077 0.000000036 -0.000000386 5 1 -0.000001173 0.000000328 -0.000000133 6 7 -0.000001999 -0.000000237 -0.000000925 7 7 -0.000001025 -0.000000350 -0.000000671 8 7 -0.000001101 -0.000000409 -0.000000777 9 7 0.000000569 -0.000000141 0.000000094 10 7 0.000003099 -0.000000322 0.000000843 11 6 -0.000001573 -0.000000258 -0.000000767 12 6 -0.000001684 -0.000000368 -0.000000928 13 6 -0.000000617 -0.000000515 -0.000000678 14 6 -0.000000623 -0.000000037 -0.000000316 15 6 -0.000000631 0.000000292 0.000000072 16 6 -0.000001090 0.000000744 0.000000257 17 6 -0.000001133 0.000001163 0.000000533 18 6 -0.000000704 0.000001081 0.000000693 19 6 -0.000000279 0.000000760 0.000000471 20 6 -0.000000223 0.000000286 0.000000236 21 6 -0.000000041 -0.000000090 -0.000000085 22 6 0.000000025 -0.000000134 -0.000000091 23 6 -0.000000003 -0.000000186 -0.000000146 24 6 0.000000588 -0.000000176 0.000000032 25 6 0.000001094 -0.000000216 0.000000221 26 6 0.000001109 -0.000000277 0.000000182 27 6 0.000001617 -0.000000320 0.000000325 28 6 0.000002127 -0.000000258 0.000000573 29 6 0.000002148 -0.000000193 0.000000596 30 6 0.000001624 -0.000000160 0.000000428 31 6 0.000002686 -0.000000278 0.000000743 32 1 -0.000001664 -0.000000163 -0.000000741 33 1 -0.000001849 -0.000000395 -0.000001014 34 1 -0.000001490 0.000000746 0.000000093 35 1 -0.000000695 0.000001412 0.000000971 36 1 0.000000347 -0.000000131 0.000000021 37 1 -0.000000111 -0.000000177 -0.000000207 38 1 0.000000709 -0.000000291 0.000000008 39 1 0.000001628 -0.000000347 0.000000298 40 1 0.000002537 -0.000000169 0.000000769 41 1 0.000001617 -0.000000129 0.000000478 42 1 -0.000000227 -0.000000641 -0.000000624 43 1 -0.000000664 -0.000000796 -0.000000915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003099 RMS 0.000000888 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 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 20 111 DE= -8.05D-11 DEPred=-1.91D-12 R= 4.22D+01 Trust test= 4.22D+01 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00101 0.00505 0.00595 0.00732 0.01139 Eigenvalues --- 0.01208 0.01293 0.01535 0.01626 0.01842 Eigenvalues --- 0.01861 0.01886 0.01942 0.02076 0.02119 Eigenvalues --- 0.02121 0.02149 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02304 Eigenvalues --- 0.02321 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02624 0.03482 0.03798 0.04698 0.05381 Eigenvalues --- 0.05578 0.06462 0.06923 0.07031 0.07547 Eigenvalues --- 0.07870 0.08224 0.09307 0.12367 0.12843 Eigenvalues --- 0.15463 0.15762 0.15916 0.15973 0.15999 Eigenvalues --- 0.16003 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16367 0.17383 0.19967 0.21668 0.22067 Eigenvalues --- 0.22643 0.23009 0.23553 0.23637 0.23675 Eigenvalues --- 0.23993 0.24422 0.24810 0.24894 0.24980 Eigenvalues --- 0.25314 0.25514 0.25859 0.26236 0.27028 Eigenvalues --- 0.28434 0.29740 0.32828 0.33794 0.34819 Eigenvalues --- 0.34909 0.35422 0.35503 0.35802 0.35869 Eigenvalues --- 0.35882 0.35929 0.35956 0.36111 0.36257 Eigenvalues --- 0.36373 0.36471 0.37000 0.38197 0.40808 Eigenvalues --- 0.41196 0.41470 0.42043 0.42536 0.42982 Eigenvalues --- 0.43768 0.44969 0.45287 0.46239 0.46460 Eigenvalues --- 0.46877 0.47257 0.47396 0.48112 0.50039 Eigenvalues --- 0.50535 0.52251 0.52309 0.52729 0.53326 Eigenvalues --- 0.53862 0.54590 0.54733 0.56962 0.57009 Eigenvalues --- 0.61091 0.67170 1.28812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-4.76761693D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01077882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 -0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 -0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19255 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 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0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 -0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 -0.00000 0.00000 0.00000 0.00000 -0.89023 D37 -2.98596 0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 -0.00000 0.00000 -0.00000 -0.00000 1.03035 D45 0.09162 -0.00000 0.00000 0.00000 0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 0.00000 0.00000 -3.03115 D47 -1.97014 -0.00000 0.00000 0.00000 0.00000 -1.97014 D48 1.19028 -0.00000 0.00000 0.00000 0.00000 1.19028 D49 2.21914 -0.00000 0.00000 0.00000 0.00000 2.21914 D50 -0.90362 -0.00000 0.00000 0.00000 0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 0.00000 0.00000 0.00000 0.00000 3.04243 D55 0.04918 -0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 -0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 0.00000 0.00000 -0.06331 D61 0.06371 0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00001 -0.00001 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07503 -0.00000 0.00000 -0.00005 -0.00005 -3.07507 D80 0.06711 -0.00000 0.00000 -0.00005 -0.00005 0.06707 D81 0.07816 -0.00000 0.00000 -0.00005 -0.00005 0.07811 D82 -3.06288 -0.00000 0.00000 -0.00005 -0.00005 -3.06293 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.241487D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233486 5.334818 7.763217 2 9 0 -0.209881 7.357442 1.458847 3 9 0 3.035380 10.100013 4.839441 4 8 0 2.786684 5.893094 5.091418 5 1 0 1.841225 5.708165 5.039603 6 7 0 4.846992 6.242497 1.499958 7 7 0 4.806158 8.242558 2.548194 8 7 0 4.711676 7.233168 3.441761 9 7 0 1.918374 7.707936 8.768187 10 7 0 -0.159769 9.190525 15.909505 11 6 0 4.889049 7.595874 1.403997 12 6 0 4.725136 6.052927 2.797279 13 6 0 4.466993 7.506997 4.832558 14 6 0 2.978497 7.285977 5.179772 15 6 0 2.077010 8.054422 4.163792 16 6 0 1.283489 7.344919 3.263292 17 6 0 0.549882 8.050009 2.326601 18 6 0 0.525036 9.443448 2.307307 19 6 0 1.348605 10.127429 3.174046 20 6 0 2.124182 9.440046 4.058439 21 6 0 2.626815 7.812877 6.505994 22 6 0 2.252299 7.097362 7.625953 23 6 0 1.777291 5.495467 9.377439 24 6 0 1.657977 6.836584 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068348 6.441361 12.147556 27 6 0 0.700263 6.918349 13.391482 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732298 9.179791 12.523080 30 6 0 1.099839 8.692675 11.283599 31 6 0 0.149369 8.788418 14.867562 32 1 0 4.989777 8.118165 0.467341 33 1 0 4.646985 5.111133 3.311737 34 1 0 1.269200 6.266395 3.229063 35 1 0 -0.182947 9.937116 1.649701 36 1 0 2.643798 8.886339 6.628800 37 1 0 1.608254 4.622605 9.985546 38 1 0 1.201669 5.377077 12.017773 39 1 0 0.545626 6.235927 14.214076 40 1 0 0.599972 10.240739 12.676288 41 1 0 1.258138 9.368512 10.456551 42 1 0 4.749545 8.536208 5.018569 43 1 0 5.061620 6.838382 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057347 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443981 4.555700 0.964768 0.000000 6 N 6.847095 5.178489 5.414288 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008272 4.628293 8 N 5.331054 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325028 14.566545 11.557788 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019197 2.342292 3.625453 2.776587 2.478975 17 C 6.305837 1.345320 4.085900 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822124 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645538 4.170585 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054425 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803776 8.406158 7.283019 7.187344 27 C 6.044477 11.975347 9.418766 8.619476 8.515881 28 C 6.747294 12.183397 9.274122 9.108669 9.022126 29 C 6.300292 11.252818 8.073989 8.381676 8.323721 30 C 4.995343 10.001199 6.874161 7.001873 6.960205 31 C 8.169615 13.489640 10.517250 10.531445 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348769 34 H 4.728239 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137262 7.649908 5.191853 5.069031 38 H 4.378090 10.835369 8.786186 7.124110 7.015234 39 H 6.728629 12.826709 10.440968 9.400148 9.280521 40 H 7.132650 11.610351 8.207752 9.011881 8.966822 41 H 4.947326 9.335853 5.936801 6.572643 6.563647 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033137 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434647 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594226 13.649164 18 C 5.438493 4.452883 4.868293 6.833473 13.621774 19 C 5.489443 3.987368 4.445072 6.121519 12.858651 20 C 4.917706 3.302698 3.456259 5.022379 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299958 10.457690 9.470568 3.707681 4.818551 27 C 12.611918 11.669995 10.732543 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127144 10.815410 10.104214 4.203850 3.501968 30 C 10.759376 9.499827 8.756138 2.822590 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973785 4.108391 3.581973 5.760327 13.091452 35 H 6.242829 5.345090 5.871980 7.749686 14.279355 36 H 6.176486 4.662789 4.143224 2.547910 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686682 38 H 11.165203 10.529779 9.450566 4.062804 5.616180 39 H 13.422019 12.580600 11.592809 5.805942 3.478751 40 H 12.606882 11.147332 10.546473 4.840096 3.483368 41 H 10.142603 8.740614 8.105177 2.458454 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651190 11.922920 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705582 3.552965 2.559184 1.394264 17 C 4.459350 4.652162 4.681713 3.823938 2.389019 18 C 4.824324 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981317 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461008 10.047420 8.136066 7.274068 8.207305 27 C 12.716318 11.365988 9.369628 8.529811 9.398742 28 C 12.955045 11.788191 9.628092 8.811058 9.549138 29 C 11.975866 10.968648 8.711505 7.909243 8.541217 30 C 10.638027 9.598369 7.372889 6.539485 7.214838 31 C 14.323208 13.195161 10.999328 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075988 2.843494 3.317130 3.999215 34 H 4.266343 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662629 37 H 9.656445 7.964418 6.560899 5.662737 6.774210 38 H 11.453037 9.893892 8.174730 7.318420 8.343825 39 H 13.594591 12.159155 10.247225 9.414888 10.327646 40 H 12.347309 11.495632 9.162494 8.401533 8.912026 41 H 9.913349 9.037567 6.737305 5.927983 6.480447 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475790 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599115 8.193990 7.753769 6.631124 24 C 6.516884 7.602629 7.966542 7.359498 6.275647 25 C 7.817182 8.813711 9.057129 8.390307 7.384471 26 C 8.932685 9.965326 10.302340 9.705129 8.691416 27 C 10.153933 11.123617 11.369510 10.729144 9.772011 28 C 10.391220 11.259809 11.335118 10.601962 9.725825 29 C 9.455911 10.260500 10.221276 9.417127 8.582262 30 C 8.134833 8.996849 9.025956 8.239251 7.335584 31 C 11.748574 12.569064 12.582932 11.830868 11.007345 32 H 4.706571 4.813954 5.007570 4.962008 4.780688 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259833 8.457346 9.130676 8.761681 7.655359 38 H 8.973296 10.074135 10.549234 10.039867 8.983860 39 H 11.031500 12.025098 12.331252 11.733321 10.765463 40 H 9.872055 10.579123 10.399859 9.532360 8.788154 41 H 7.472520 8.266569 8.182495 7.322501 6.456856 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719849 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092270 4.153500 3.783455 2.471842 1.397876 31 C 8.775263 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944955 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753985 34 H 3.869497 4.581445 6.217316 6.556874 7.921771 35 H 5.999228 7.050548 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192242 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640086 3.394282 40 H 6.933624 6.173888 5.897974 4.612335 3.394990 41 H 4.460961 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434496 13.670146 13.854998 12.829419 11.508828 33 H 9.625375 10.974693 11.514453 10.804054 9.431875 34 H 8.922470 10.199191 10.576860 9.754737 8.413743 35 H 11.135125 12.155757 12.068022 10.938080 9.798274 36 H 6.238319 7.306448 7.293367 6.203425 4.908001 37 H 2.876397 4.206576 5.251153 5.289076 4.302197 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292289 9.440330 9.551288 8.536402 7.252272 43 H 7.806090 9.058922 9.422072 8.615461 7.289876 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961157 4.989875 3.570840 0.000000 35 H 13.271842 5.609245 7.027141 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506866 5.821173 37 H 6.581521 10.688773 7.349304 6.961830 10.046828 38 H 4.567918 12.460971 9.366749 8.833848 11.410873 39 H 2.664446 14.569352 11.702448 11.008860 13.118428 40 H 2.667201 13.146638 11.418668 10.270995 11.058516 41 H 4.585073 10.736517 8.980975 7.865102 8.942072 42 H 10.873265 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590575 2.205557 0.000000 39 H 8.304422 4.648919 2.447808 0.000000 40 H 6.525622 6.310321 4.944784 4.290253 0.000000 41 H 4.099295 4.782056 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459101 10.369262 8.874968 43 H 3.380085 6.114650 7.755302 9.875833 9.147320 41 42 43 41 H 0.000000 42 H 6.515697 0.000000 43 H 6.775995 1.779838 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): 0.3357450 0.0584791 0.0557241 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 2822.9052019340 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 = 2822.8699842601 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2905. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2691 2464. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2905. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2480 1690. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000538 -0.000000148 -0.000000335 2 9 -0.000001623 0.000001470 0.000000664 3 9 0.000000228 -0.000000035 0.000000046 4 8 -0.000001097 -0.000000007 -0.000000378 5 1 -0.000001146 0.000000340 -0.000000136 6 7 -0.000002030 -0.000000257 -0.000000912 7 7 -0.000001073 -0.000000347 -0.000000679 8 7 -0.000001101 -0.000000436 -0.000000743 9 7 0.000000562 -0.000000149 0.000000081 10 7 0.000003099 -0.000000310 0.000000867 11 6 -0.000001514 -0.000000243 -0.000000768 12 6 -0.000001681 -0.000000354 -0.000000955 13 6 -0.000000609 -0.000000517 -0.000000678 14 6 -0.000000549 -0.000000089 -0.000000240 15 6 -0.000000645 0.000000427 0.000000073 16 6 -0.000001157 0.000000721 0.000000201 17 6 -0.000001175 0.000001031 0.000000489 18 6 -0.000000684 0.000001131 0.000000695 19 6 -0.000000168 0.000000684 0.000000598 20 6 -0.000000204 0.000000404 0.000000205 21 6 -0.000000046 -0.000000121 -0.000000091 22 6 0.000000072 -0.000000081 -0.000000084 23 6 0.000000022 -0.000000150 -0.000000109 24 6 0.000000527 -0.000000179 0.000000035 25 6 0.000001110 -0.000000211 0.000000235 26 6 0.000001115 -0.000000261 0.000000171 27 6 0.000001642 -0.000000293 0.000000338 28 6 0.000002138 -0.000000258 0.000000548 29 6 0.000002123 -0.000000210 0.000000589 30 6 0.000001613 -0.000000174 0.000000450 31 6 0.000002680 -0.000000299 0.000000710 32 1 -0.000001665 -0.000000163 -0.000000740 33 1 -0.000001859 -0.000000392 -0.000001005 34 1 -0.000001489 0.000000747 0.000000097 35 1 -0.000000731 0.000001424 0.000000943 36 1 0.000000360 -0.000000128 0.000000015 37 1 -0.000000111 -0.000000192 -0.000000193 38 1 0.000000733 -0.000000302 0.000000005 39 1 0.000001639 -0.000000342 0.000000300 40 1 0.000002527 -0.000000181 0.000000767 41 1 0.000001598 -0.000000130 0.000000469 42 1 -0.000000222 -0.000000637 -0.000000623 43 1 -0.000000672 -0.000000785 -0.000000923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003099 RMS 0.000000888 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 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 20 112 DE= 7.00D-11 DEPred=-5.24D-12 R=-1.34D+01 Trust test=-1.34D+01 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00097 0.00505 0.00600 0.00735 0.01139 Eigenvalues --- 0.01208 0.01290 0.01537 0.01626 0.01842 Eigenvalues --- 0.01866 0.01891 0.01937 0.02077 0.02119 Eigenvalues --- 0.02121 0.02152 0.02183 0.02188 0.02223 Eigenvalues --- 0.02229 0.02238 0.02254 0.02261 0.02307 Eigenvalues --- 0.02323 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03483 0.03796 0.04725 0.05382 Eigenvalues --- 0.05578 0.06458 0.06923 0.07029 0.07552 Eigenvalues --- 0.07871 0.08223 0.09307 0.12369 0.12844 Eigenvalues --- 0.15469 0.15767 0.15917 0.15973 0.15998 Eigenvalues --- 0.16003 0.16004 0.16016 0.16142 0.16156 Eigenvalues --- 0.16367 0.17389 0.19970 0.21664 0.22067 Eigenvalues --- 0.22656 0.23009 0.23561 0.23638 0.23681 Eigenvalues --- 0.23993 0.24423 0.24818 0.24894 0.24981 Eigenvalues --- 0.25313 0.25515 0.25859 0.26236 0.27036 Eigenvalues --- 0.28440 0.29739 0.32838 0.33798 0.34825 Eigenvalues --- 0.34909 0.35421 0.35507 0.35802 0.35868 Eigenvalues --- 0.35882 0.35929 0.35956 0.36111 0.36257 Eigenvalues --- 0.36373 0.36472 0.36997 0.38208 0.40817 Eigenvalues --- 0.41199 0.41455 0.42046 0.42544 0.42982 Eigenvalues --- 0.43770 0.44965 0.45283 0.46239 0.46458 Eigenvalues --- 0.46878 0.47258 0.47396 0.48116 0.50036 Eigenvalues --- 0.50530 0.52277 0.52302 0.52735 0.53362 Eigenvalues --- 0.53870 0.54574 0.54732 0.56962 0.57018 Eigenvalues --- 0.61097 0.67198 1.28813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-4.87844966D-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= 9.73469813D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97014 0.00000 0.00000 -0.00000 -0.00000 -1.97014 D48 1.19028 0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21914 0.00000 0.00000 -0.00000 -0.00000 2.21914 D50 -0.90362 0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D54 3.04243 0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 -0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 -0.00000 -0.00000 -3.00152 D58 0.08644 -0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00001 0.00001 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07507 0.00000 0.00000 0.00005 0.00005 -3.07502 D80 0.06707 0.00000 0.00000 0.00005 0.00005 0.06712 D81 0.07811 0.00000 0.00000 0.00005 0.00005 0.07816 D82 -3.06293 0.00000 0.00000 0.00005 0.00005 -3.06288 D83 -3.13840 -0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.128117D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233470 5.334818 7.763214 2 9 0 -0.209881 7.357465 1.458846 3 9 0 3.035397 10.100011 4.839444 4 8 0 2.786675 5.893093 5.091416 5 1 0 1.841214 5.708170 5.039599 6 7 0 4.846986 6.242487 1.499958 7 7 0 4.806165 8.242547 2.548196 8 7 0 4.711675 7.233156 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159766 9.190522 15.909507 11 6 0 4.889053 7.595863 1.403998 12 6 0 4.725128 6.052917 2.797279 13 6 0 4.466993 7.506986 4.832559 14 6 0 2.978496 7.285975 5.179772 15 6 0 2.077014 8.054427 4.163793 16 6 0 1.283489 7.344930 3.263291 17 6 0 0.549887 8.050026 2.326601 18 6 0 0.525049 9.443465 2.307308 19 6 0 1.348623 10.127440 3.174048 20 6 0 2.124195 9.440050 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252294 7.097362 7.625952 23 6 0 1.777277 5.495467 9.377436 24 6 0 1.657971 6.836584 9.749516 25 6 0 1.270648 7.320233 11.080424 26 6 0 1.068397 6.441365 12.147568 27 6 0 0.700313 6.918352 13.391494 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732247 9.179786 12.523068 30 6 0 1.099787 8.692672 11.283587 31 6 0 0.149370 8.788415 14.867563 32 1 0 4.989786 8.118155 0.467344 33 1 0 4.646969 5.111122 3.311736 34 1 0 1.269192 6.266406 3.229061 35 1 0 -0.182931 9.937138 1.649703 36 1 0 2.643806 8.886337 6.628801 37 1 0 1.608231 4.622607 9.985542 38 1 0 1.201761 5.377085 12.017794 39 1 0 0.545718 6.235933 14.214099 40 1 0 0.599882 10.240731 12.676267 41 1 0 1.258047 9.368506 10.456528 42 1 0 4.749552 8.536195 5.018571 43 1 0 5.061616 6.838366 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178492 5.414288 4.155181 4.674315 7 N 6.501543 5.208721 3.440292 4.008272 4.628292 8 N 5.331054 5.307459 3.603093 2.867535 3.621907 9 N 2.596334 7.620942 4.733369 4.191211 4.231712 10 N 9.325027 14.566545 11.557792 11.686987 11.588167 11 C 7.252866 5.104799 4.637789 4.573453 5.105908 12 C 5.602190 5.277079 4.837830 3.007692 3.669306 13 C 4.277345 5.768661 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776588 2.478974 17 C 6.305836 1.345320 4.085901 4.159301 3.809485 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807577 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964467 23 C 1.685121 8.373763 6.586203 4.421195 4.343520 24 C 2.555758 8.514423 6.054426 4.884879 4.846671 25 C 3.984066 9.734891 7.056298 6.340606 6.278205 26 C 4.669519 10.803796 8.406156 7.283019 7.187353 27 C 6.044476 11.975365 9.418765 8.619476 8.515888 28 C 6.747293 12.183396 9.274125 9.108668 9.022127 29 C 6.300291 11.252798 8.073995 8.381675 8.323715 30 C 4.995342 10.001177 6.874167 7.001872 6.960197 31 C 8.169613 13.489639 10.517253 10.531444 10.437391 32 H 8.280940 5.347734 5.182919 5.584501 6.052029 33 H 5.068597 5.662884 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024672 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642865 37 H 2.415970 9.137261 7.649909 5.191853 5.069032 38 H 4.378089 10.835406 8.786181 7.124109 7.015250 39 H 6.728628 12.826740 10.440966 9.400148 9.280533 40 H 7.132649 11.610317 8.207760 9.011880 8.966811 41 H 4.947326 9.335812 5.936810 6.572642 6.563632 42 H 4.910454 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177075 2.852587 4.620137 12.010650 16 C 4.125923 3.704906 3.434648 5.553262 12.861414 17 C 4.734512 4.266389 4.385356 6.594225 13.649164 18 C 5.438494 4.452885 4.868294 6.833473 13.621775 19 C 5.489444 3.987369 4.445072 6.121518 12.858653 20 C 4.917707 3.302699 3.456259 5.022378 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299156 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299951 10.457682 9.470558 3.707679 4.818551 27 C 12.611912 11.669988 10.732535 4.845832 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127150 10.815419 10.104223 4.203852 3.501967 30 C 10.759382 9.499837 8.756148 2.822592 4.820111 31 C 14.395910 13.181446 12.400903 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313439 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973787 4.108392 3.581974 5.760326 13.091451 35 H 6.242831 5.345092 5.871981 7.749685 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699694 37 H 9.225979 8.868195 7.698532 3.331277 7.686678 38 H 11.165190 10.529762 9.450546 4.062801 5.616180 39 H 13.422009 12.580588 11.592795 5.805941 3.478751 40 H 12.606892 11.147348 10.546489 4.840099 3.483368 41 H 10.142615 8.740632 8.105196 2.458458 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064484 3.705583 3.552965 2.559184 1.394264 17 C 4.459353 4.652163 4.681714 3.823938 2.389019 18 C 4.824327 5.420014 5.066139 4.350311 2.790081 19 C 4.698575 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417961 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461002 10.047412 8.136053 7.274066 8.207311 27 C 12.716313 11.365981 9.369618 8.529810 9.398747 28 C 12.955046 11.788191 9.628093 8.811059 9.549138 29 C 11.975874 10.968655 8.711516 7.909245 8.541213 30 C 10.638035 9.598376 7.372902 6.539488 7.214832 31 C 14.323210 13.195161 10.999329 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075989 2.843494 3.317129 3.999214 34 H 4.266345 3.489342 3.786314 2.786846 2.173320 35 H 5.591687 6.363423 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656446 7.964419 6.560900 5.662737 6.774210 38 H 11.453024 9.893875 8.174706 7.318415 8.343834 39 H 13.594582 12.159143 10.247208 9.414886 10.327655 40 H 12.347321 11.495645 9.162514 8.401537 8.912018 41 H 9.913363 9.037582 6.737330 5.927988 6.480434 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647024 6.064284 5.460535 4.269864 23 C 6.406802 7.599115 8.193990 7.753769 6.631124 24 C 6.516884 7.602629 7.966542 7.359498 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384472 26 C 8.932697 9.965342 10.302356 9.705139 8.691422 27 C 10.153943 11.123632 11.369524 10.729154 9.772016 28 C 10.391220 11.259809 11.335118 10.601963 9.725826 29 C 9.455899 10.260485 10.221262 9.417119 8.582259 30 C 8.134820 8.996832 9.025940 8.239241 7.335579 31 C 11.748575 12.569064 12.582934 11.830870 11.007347 32 H 4.706574 4.813958 5.007573 4.962010 4.780690 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857247 4.845082 3.892705 2.680177 37 H 7.259832 8.457345 9.130675 8.761680 7.655359 38 H 8.973317 10.074164 10.549261 10.039884 8.983868 39 H 11.031518 12.025122 12.331275 11.733337 10.765471 40 H 9.872036 10.579096 10.399833 9.532345 8.788148 41 H 7.472494 8.266535 8.182462 7.322479 6.456846 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395574 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011411 4.719847 3.011787 2.500890 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397390 6.315799 5.202866 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153502 3.783453 2.471842 1.397876 31 C 8.775264 7.728058 6.605685 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753983 34 H 3.869496 4.581444 6.217316 6.556874 7.921771 35 H 5.999228 7.050547 9.126266 8.866190 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192237 4.832313 2.704944 2.735571 2.158525 39 H 8.138341 6.859894 5.045625 4.640085 3.394282 40 H 6.933629 6.173890 5.897971 4.612335 3.394989 41 H 4.460968 3.762816 4.053944 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901558 7.094181 43 H 2.826470 3.561694 5.291477 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434491 13.670142 13.855000 12.829426 11.508835 33 H 9.625365 10.974685 11.514451 10.804060 9.431882 34 H 8.922483 10.199201 10.576859 9.754725 8.413730 35 H 11.135144 12.155775 12.068022 10.938062 9.798254 36 H 6.238316 7.306446 7.293368 6.203431 4.908007 37 H 2.876397 4.206575 5.251149 5.289071 4.302193 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292274 9.440318 9.551290 8.536417 7.252289 43 H 7.806071 9.058906 9.422072 8.615477 7.289894 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989878 3.570840 0.000000 35 H 13.271843 5.609249 7.027142 4.251741 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821172 37 H 6.581516 10.688774 7.349304 6.961829 10.046827 38 H 4.567919 12.460959 9.366731 8.833871 11.410906 39 H 2.664446 14.569344 11.702435 11.008878 13.118456 40 H 2.667201 13.146649 11.418679 10.270975 11.058484 41 H 4.585073 10.736529 8.980989 7.865076 8.942032 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432927 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590568 2.205562 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525630 6.310316 4.944784 4.290253 0.000000 41 H 4.099306 4.782051 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459073 10.369241 8.874993 43 H 3.380085 6.114651 7.755268 9.875808 9.147347 41 42 43 41 H 0.000000 42 H 6.515729 0.000000 43 H 6.776029 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051670346 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 = 2822.8699493623 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2641. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2783 87. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2860 2043. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000483 -0.000000128 -0.000000281 2 9 -0.000001644 0.000001446 0.000000652 3 9 0.000000290 -0.000000014 0.000000092 4 8 -0.000001081 0.000000044 -0.000000389 5 1 -0.000001176 0.000000325 -0.000000132 6 7 -0.000001990 -0.000000241 -0.000000917 7 7 -0.000001012 -0.000000345 -0.000000668 8 7 -0.000001102 -0.000000404 -0.000000775 9 7 0.000000566 -0.000000147 0.000000099 10 7 0.000003102 -0.000000320 0.000000847 11 6 -0.000001589 -0.000000264 -0.000000764 12 6 -0.000001686 -0.000000373 -0.000000945 13 6 -0.000000617 -0.000000506 -0.000000689 14 6 -0.000000619 -0.000000056 -0.000000306 15 6 -0.000000635 0.000000320 0.000000066 16 6 -0.000001088 0.000000737 0.000000259 17 6 -0.000001134 0.000001152 0.000000528 18 6 -0.000000708 0.000001085 0.000000691 19 6 -0.000000266 0.000000757 0.000000480 20 6 -0.000000229 0.000000281 0.000000240 21 6 -0.000000045 -0.000000085 -0.000000077 22 6 0.000000016 -0.000000127 -0.000000096 23 6 -0.000000005 -0.000000184 -0.000000139 24 6 0.000000603 -0.000000172 0.000000027 25 6 0.000001087 -0.000000219 0.000000221 26 6 0.000001105 -0.000000273 0.000000189 27 6 0.000001613 -0.000000318 0.000000322 28 6 0.000002130 -0.000000254 0.000000574 29 6 0.000002153 -0.000000200 0.000000598 30 6 0.000001620 -0.000000156 0.000000436 31 6 0.000002685 -0.000000284 0.000000726 32 1 -0.000001664 -0.000000163 -0.000000738 33 1 -0.000001847 -0.000000393 -0.000001017 34 1 -0.000001487 0.000000744 0.000000093 35 1 -0.000000696 0.000001414 0.000000967 36 1 0.000000348 -0.000000133 0.000000017 37 1 -0.000000113 -0.000000176 -0.000000210 38 1 0.000000707 -0.000000290 0.000000010 39 1 0.000001628 -0.000000345 0.000000297 40 1 0.000002539 -0.000000170 0.000000770 41 1 0.000001619 -0.000000129 0.000000479 42 1 -0.000000229 -0.000000640 -0.000000624 43 1 -0.000000665 -0.000000796 -0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003102 RMS 0.000000888 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 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 20 113 DE= 7.73D-12 DEPred=-5.13D-12 R=-1.51D+00 Trust test=-1.51D+00 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00104 0.00504 0.00595 0.00730 0.01140 Eigenvalues --- 0.01207 0.01294 0.01535 0.01626 0.01842 Eigenvalues --- 0.01860 0.01885 0.01943 0.02076 0.02119 Eigenvalues --- 0.02120 0.02148 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02305 Eigenvalues --- 0.02321 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02624 0.03483 0.03797 0.04690 0.05380 Eigenvalues --- 0.05577 0.06459 0.06920 0.07022 0.07551 Eigenvalues --- 0.07868 0.08222 0.09307 0.12368 0.12844 Eigenvalues --- 0.15467 0.15763 0.15916 0.15973 0.15998 Eigenvalues --- 0.16003 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16366 0.17389 0.19959 0.21665 0.22067 Eigenvalues --- 0.22637 0.23009 0.23556 0.23634 0.23677 Eigenvalues --- 0.23994 0.24422 0.24810 0.24893 0.24980 Eigenvalues --- 0.25315 0.25511 0.25859 0.26230 0.27031 Eigenvalues --- 0.28438 0.29750 0.32822 0.33788 0.34817 Eigenvalues --- 0.34908 0.35423 0.35503 0.35802 0.35868 Eigenvalues --- 0.35882 0.35930 0.35956 0.36111 0.36258 Eigenvalues --- 0.36373 0.36471 0.36999 0.38189 0.40808 Eigenvalues --- 0.41186 0.41455 0.42043 0.42544 0.42982 Eigenvalues --- 0.43764 0.44958 0.45289 0.46239 0.46452 Eigenvalues --- 0.46878 0.47258 0.47394 0.48107 0.50037 Eigenvalues --- 0.50527 0.52264 0.52306 0.52734 0.53332 Eigenvalues --- 0.53865 0.54578 0.54731 0.56961 0.57014 Eigenvalues --- 0.61092 0.67168 1.28812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-6.61916151D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04418449D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 -0.00000 0.00000 -0.00000 -0.00000 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0.83854 D26 0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 0.00000 0.00000 -2.93627 D33 -2.99295 -0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 -0.00000 0.00000 0.00000 0.00000 -0.89022 D37 -2.98596 0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 -0.00000 0.00000 -0.00000 -0.00000 1.03035 D45 0.09162 -0.00000 0.00000 0.00000 0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 0.00000 0.00000 -3.03115 D47 -1.97014 -0.00000 0.00000 0.00000 0.00000 -1.97014 D48 1.19028 -0.00000 0.00000 0.00000 0.00000 1.19028 D49 2.21914 -0.00000 0.00000 0.00000 0.00000 2.21914 D50 -0.90362 -0.00000 0.00000 0.00000 0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D53 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 0.00000 0.00000 3.04243 D55 0.04918 0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00152 0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 -0.00000 0.00000 -0.00000 -0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 0.00000 0.00000 0.00000 0.00000 -0.06331 D61 0.06371 0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 -0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00001 -0.00001 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07502 -0.00000 0.00000 -0.00006 -0.00006 -3.07508 D80 0.06712 -0.00000 0.00000 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-0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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 0.000034 0.000004 NO Predicted change in Energy=-7.546372D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233489 5.334818 7.763218 2 9 0 -0.209882 7.357438 1.458848 3 9 0 3.035377 10.100014 4.839440 4 8 0 2.786687 5.893094 5.091418 5 1 0 1.841227 5.708164 5.039603 6 7 0 4.846993 6.242499 1.499958 7 7 0 4.806157 8.242560 2.548193 8 7 0 4.711676 7.233170 3.441761 9 7 0 1.918375 7.707936 8.768187 10 7 0 -0.159770 9.190525 15.909505 11 6 0 4.889048 7.595876 1.403997 12 6 0 4.725138 6.052929 2.797279 13 6 0 4.466993 7.506999 4.832558 14 6 0 2.978498 7.285977 5.179772 15 6 0 2.077010 8.054421 4.163792 16 6 0 1.283489 7.344917 3.263292 17 6 0 0.549881 8.050006 2.326601 18 6 0 0.525033 9.443445 2.307307 19 6 0 1.348602 10.127427 3.174046 20 6 0 2.124179 9.440045 4.058438 21 6 0 2.626815 7.812877 6.505994 22 6 0 2.252300 7.097362 7.625953 23 6 0 1.777293 5.495467 9.377440 24 6 0 1.657977 6.836583 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068339 6.441361 12.147554 27 6 0 0.700253 6.918349 13.391479 28 6 0 0.530012 8.292026 13.583791 29 6 0 0.732307 9.179792 12.523082 30 6 0 1.099848 8.692676 11.283601 31 6 0 0.149368 8.788418 14.867561 32 1 0 4.989776 8.118168 0.467341 33 1 0 4.646988 5.111135 3.311737 34 1 0 1.269201 6.266393 3.229064 35 1 0 -0.182951 9.937112 1.649701 36 1 0 2.643797 8.886339 6.628799 37 1 0 1.608257 4.622605 9.985547 38 1 0 1.201652 5.377076 12.017769 39 1 0 0.545609 6.235926 14.214072 40 1 0 0.599988 10.240741 12.676292 41 1 0 1.258154 9.368514 10.456555 42 1 0 4.749544 8.536211 5.018568 43 1 0 5.061621 6.838385 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443981 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414288 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008272 4.628293 8 N 5.331055 5.307459 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325028 14.566544 11.557788 11.686987 11.588166 11 C 7.252866 5.104797 4.637788 4.573452 5.105909 12 C 5.602191 5.277078 4.837831 3.007692 3.669308 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835112 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085900 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170585 2.856519 2.964466 23 C 1.685121 8.373762 6.586203 4.421195 4.343518 24 C 2.555758 8.514423 6.054425 4.884880 4.846670 25 C 3.984066 9.734890 7.056297 6.340606 6.278204 26 C 4.669519 10.803772 8.406159 7.283019 7.187343 27 C 6.044477 11.975343 9.418766 8.619476 8.515879 28 C 6.747294 12.183396 9.274122 9.108669 9.022126 29 C 6.300292 11.252820 8.073988 8.381676 8.323723 30 C 4.995343 10.001202 6.874161 7.001873 6.960206 31 C 8.169615 13.489639 10.517250 10.531445 10.437390 32 H 8.280940 5.347732 5.182918 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348769 34 H 4.728239 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368008 3.642864 37 H 2.415969 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835362 8.786187 7.124110 7.015231 39 H 6.728629 12.826702 10.440969 9.400148 9.280519 40 H 7.132650 11.610356 8.207750 9.011881 8.966824 41 H 4.947327 9.335860 5.936799 6.572644 6.563650 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033137 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441607 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010648 16 C 4.125922 3.704904 3.434648 5.553263 12.861414 17 C 4.734511 4.266388 4.385355 6.594225 13.649163 18 C 5.438493 4.452884 4.868293 6.833473 13.621773 19 C 5.489443 3.987368 4.445072 6.121518 12.858650 20 C 4.917706 3.302698 3.456259 5.022378 12.071721 21 C 5.696988 4.538540 3.751297 2.372850 9.903988 22 C 6.707536 5.798044 4.855352 1.337537 8.877873 23 C 8.487393 7.959845 6.845619 2.299155 7.750713 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299959 10.457692 9.470570 3.707681 4.818551 27 C 12.611919 11.669997 10.732545 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127143 10.815408 10.104212 4.203850 3.501968 30 C 10.759375 9.499825 8.756136 2.822589 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581974 5.760326 13.091451 35 H 6.242830 5.345091 5.871980 7.749686 14.279353 36 H 6.176486 4.662789 4.143224 2.547910 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686683 38 H 11.165206 10.529782 9.450570 4.062805 5.616180 39 H 13.422021 12.580603 11.592812 5.805942 3.478751 40 H 12.606880 11.147330 10.546470 4.840096 3.483368 41 H 10.142601 8.740610 8.105173 2.458454 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964196 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813089 7.231809 5.651256 4.719029 5.815514 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002074 26 C 11.461010 10.047422 8.136068 7.274068 8.207303 27 C 12.716320 11.365990 9.369630 8.529812 9.398740 28 C 12.955045 11.788192 9.628092 8.811058 9.549137 29 C 11.975865 10.968647 8.711503 7.909242 8.541218 30 C 10.638026 9.598367 7.372887 6.539485 7.214839 31 C 14.323208 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075989 2.843494 3.317130 3.999215 34 H 4.266344 3.489342 3.786314 2.786846 2.173320 35 H 5.591685 6.363422 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662629 37 H 9.656445 7.964419 6.560899 5.662737 6.774210 38 H 11.453040 9.893895 8.174734 7.318421 8.343823 39 H 13.594593 12.159157 10.247228 9.414889 10.327644 40 H 12.347307 11.495630 9.162491 8.401533 8.912027 41 H 9.913347 9.037565 6.737301 5.927983 6.480449 42 H 3.737488 3.331877 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475790 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599114 8.193989 7.753769 6.631124 24 C 6.516883 7.602628 7.966542 7.359497 6.275647 25 C 7.817182 8.813711 9.057128 8.390306 7.384470 26 C 8.932682 9.965322 10.302337 9.705126 8.691415 27 C 10.153930 11.123613 11.369506 10.729142 9.772009 28 C 10.391219 11.259808 11.335116 10.601961 9.725824 29 C 9.455912 10.260502 10.221278 9.417128 8.582262 30 C 8.134835 8.996852 9.025958 8.239252 7.335584 31 C 11.748574 12.569063 12.582931 11.830866 11.007344 32 H 4.706572 4.813955 5.007571 4.962008 4.780688 33 H 4.037976 5.137484 6.063687 6.005123 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259832 8.457345 9.130675 8.761680 7.655359 38 H 8.973291 10.074129 10.549229 10.039864 8.983858 39 H 11.031496 12.025093 12.331246 11.733318 10.765461 40 H 9.872058 10.579127 10.399862 9.532362 8.788155 41 H 7.472524 8.266574 8.182500 7.322504 6.456857 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395573 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011415 4.719849 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202868 4.253500 2.785637 29 C 6.454685 5.534326 4.955937 3.747019 2.414340 30 C 5.092269 4.153500 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319031 6.721280 7.304545 8.753985 34 H 3.869497 4.581445 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126265 8.866190 9.894420 36 H 1.080597 2.085192 4.450154 3.861634 4.914792 37 H 4.829346 3.479496 1.077151 2.227080 2.930858 38 H 6.192243 4.832317 2.704943 2.735573 2.158525 39 H 8.138345 6.859896 5.045625 4.640086 3.394282 40 H 6.933623 6.173887 5.897974 4.612335 3.394990 41 H 4.460960 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482146 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434497 13.670147 13.854998 12.829418 11.508826 33 H 9.625377 10.974695 11.514453 10.804053 9.431874 34 H 8.922468 10.199188 10.576860 9.754739 8.413745 35 H 11.135121 12.155753 12.068020 10.938082 9.798277 36 H 6.238320 7.306448 7.293366 6.203424 4.908000 37 H 2.876397 4.206577 5.251154 5.289076 4.302198 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292292 9.440332 9.551288 8.536400 7.252269 43 H 7.806094 9.058925 9.422073 8.615458 7.289873 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961156 4.989876 3.570840 0.000000 35 H 13.271840 5.609246 7.027142 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506865 5.821172 37 H 6.581521 10.688773 7.349305 6.961829 10.046827 38 H 4.567918 12.460973 9.366752 8.833843 11.410866 39 H 2.664446 14.569353 11.702451 11.008856 13.118421 40 H 2.667201 13.146636 11.418666 10.270998 11.058521 41 H 4.585073 10.736515 8.980973 7.865107 8.942078 42 H 10.873265 4.576695 3.828176 4.524068 6.135251 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590576 2.205557 0.000000 39 H 8.304423 4.648919 2.447808 0.000000 40 H 6.525620 6.310322 4.944784 4.290253 0.000000 41 H 4.099293 4.782057 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459106 10.369265 8.874963 43 H 3.380085 6.114650 7.755309 9.875838 9.147315 41 42 43 41 H 0.000000 42 H 6.515691 0.000000 43 H 6.775989 1.779837 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): 0.3357449 0.0584791 0.0557241 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 2822.9051953414 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 = 2822.8699776682 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000051 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3432 1155. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2431 2207. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000550 -0.000000152 -0.000000350 2 9 -0.000001623 0.000001475 0.000000670 3 9 0.000000221 -0.000000033 0.000000044 4 8 -0.000001095 0.000000001 -0.000000373 5 1 -0.000001145 0.000000340 -0.000000135 6 7 -0.000002043 -0.000000265 -0.000000904 7 7 -0.000001090 -0.000000338 -0.000000677 8 7 -0.000001089 -0.000000432 -0.000000731 9 7 0.000000554 -0.000000153 0.000000091 10 7 0.000003097 -0.000000310 0.000000867 11 6 -0.000001496 -0.000000252 -0.000000756 12 6 -0.000001682 -0.000000354 -0.000000978 13 6 -0.000000601 -0.000000510 -0.000000689 14 6 -0.000000544 -0.000000119 -0.000000230 15 6 -0.000000656 0.000000459 0.000000061 16 6 -0.000001161 0.000000711 0.000000206 17 6 -0.000001177 0.000001019 0.000000481 18 6 -0.000000685 0.000001135 0.000000694 19 6 -0.000000159 0.000000681 0.000000609 20 6 -0.000000201 0.000000403 0.000000201 21 6 -0.000000042 -0.000000121 -0.000000080 22 6 0.000000086 -0.000000075 -0.000000093 23 6 0.000000028 -0.000000146 -0.000000093 24 6 0.000000518 -0.000000175 0.000000020 25 6 0.000001114 -0.000000216 0.000000238 26 6 0.000001116 -0.000000256 0.000000171 27 6 0.000001648 -0.000000300 0.000000334 28 6 0.000002135 -0.000000254 0.000000549 29 6 0.000002120 -0.000000211 0.000000581 30 6 0.000001611 -0.000000171 0.000000454 31 6 0.000002684 -0.000000297 0.000000714 32 1 -0.000001665 -0.000000162 -0.000000739 33 1 -0.000001858 -0.000000392 -0.000001006 34 1 -0.000001488 0.000000748 0.000000094 35 1 -0.000000731 0.000001426 0.000000939 36 1 0.000000363 -0.000000129 0.000000013 37 1 -0.000000109 -0.000000192 -0.000000192 38 1 0.000000735 -0.000000302 0.000000005 39 1 0.000001640 -0.000000342 0.000000302 40 1 0.000002525 -0.000000181 0.000000768 41 1 0.000001595 -0.000000131 0.000000468 42 1 -0.000000222 -0.000000639 -0.000000622 43 1 -0.000000675 -0.000000785 -0.000000924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003097 RMS 0.000000888 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 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 20 114 DE= -4.82D-11 DEPred=-7.55D-12 R= 6.39D+00 Trust test= 6.39D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00099 0.00505 0.00599 0.00733 0.01139 Eigenvalues --- 0.01207 0.01290 0.01538 0.01626 0.01842 Eigenvalues --- 0.01867 0.01891 0.01937 0.02078 0.02119 Eigenvalues --- 0.02121 0.02151 0.02183 0.02188 0.02223 Eigenvalues --- 0.02229 0.02238 0.02254 0.02261 0.02309 Eigenvalues --- 0.02324 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03484 0.03798 0.04721 0.05381 Eigenvalues --- 0.05578 0.06459 0.06925 0.07033 0.07553 Eigenvalues --- 0.07873 0.08222 0.09308 0.12370 0.12845 Eigenvalues --- 0.15472 0.15768 0.15916 0.15973 0.15998 Eigenvalues --- 0.16002 0.16004 0.16017 0.16142 0.16156 Eigenvalues --- 0.16366 0.17398 0.19960 0.21666 0.22066 Eigenvalues --- 0.22654 0.23009 0.23560 0.23636 0.23683 Eigenvalues --- 0.23993 0.24423 0.24819 0.24894 0.24981 Eigenvalues --- 0.25314 0.25514 0.25859 0.26234 0.27041 Eigenvalues --- 0.28444 0.29743 0.32832 0.33787 0.34823 Eigenvalues --- 0.34908 0.35420 0.35507 0.35802 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36112 0.36258 Eigenvalues --- 0.36373 0.36471 0.36996 0.38214 0.40815 Eigenvalues --- 0.41189 0.41449 0.42045 0.42546 0.42982 Eigenvalues --- 0.43763 0.44958 0.45284 0.46239 0.46455 Eigenvalues --- 0.46877 0.47258 0.47395 0.48120 0.50037 Eigenvalues --- 0.50527 0.52263 0.52302 0.52738 0.53369 Eigenvalues --- 0.53868 0.54572 0.54731 0.56962 0.57028 Eigenvalues --- 0.61095 0.67182 1.28813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-8.33339172D-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= 9.90207737D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 -0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 0.00000 0.00000 -0.77749 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97014 0.00000 0.00000 -0.00000 -0.00000 -1.97014 D48 1.19028 0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21914 0.00000 0.00000 -0.00000 -0.00000 2.21914 D50 -0.90362 0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 -0.00000 0.00000 -0.00000 -0.00000 0.04918 D56 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 -0.00000 -0.00000 -3.00152 D58 0.08644 -0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 0.00000 0.00000 0.06371 D62 -3.13765 0.00000 0.00000 0.00000 0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00001 0.00001 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07508 0.00000 0.00000 0.00006 0.00006 -3.07502 D80 0.06706 0.00000 0.00000 0.00006 0.00006 0.06712 D81 0.07810 0.00000 0.00000 0.00006 0.00006 0.07817 D82 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-0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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 0.000037 0.000004 NO Predicted change in Energy=-8.363651D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233468 5.334818 7.763214 2 9 0 -0.209881 7.357467 1.458846 3 9 0 3.035399 10.100011 4.839444 4 8 0 2.786674 5.893093 5.091416 5 1 0 1.841213 5.708170 5.039598 6 7 0 4.846986 6.242486 1.499958 7 7 0 4.806166 8.242546 2.548196 8 7 0 4.711675 7.233156 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159766 9.190521 15.909507 11 6 0 4.889053 7.595862 1.403999 12 6 0 4.725127 6.052916 2.797279 13 6 0 4.466993 7.506985 4.832559 14 6 0 2.978496 7.285974 5.179772 15 6 0 2.077015 8.054428 4.163793 16 6 0 1.283489 7.344931 3.263291 17 6 0 0.549887 8.050027 2.326601 18 6 0 0.525050 9.443466 2.307309 19 6 0 1.348624 10.127441 3.174049 20 6 0 2.124196 9.440051 4.058440 21 6 0 2.626817 7.812876 6.505994 22 6 0 2.252294 7.097362 7.625952 23 6 0 1.777276 5.495467 9.377436 24 6 0 1.657971 6.836585 9.749516 25 6 0 1.270648 7.320233 11.080424 26 6 0 1.068401 6.441366 12.147569 27 6 0 0.700317 6.918353 13.391495 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732243 9.179786 12.523067 30 6 0 1.099783 8.692671 11.283586 31 6 0 0.149371 8.788415 14.867563 32 1 0 4.989787 8.118155 0.467344 33 1 0 4.646968 5.111121 3.311736 34 1 0 1.269191 6.266407 3.229061 35 1 0 -0.182930 9.937140 1.649703 36 1 0 2.643807 8.886337 6.628801 37 1 0 1.608228 4.622607 9.985542 38 1 0 1.201768 5.377086 12.017796 39 1 0 0.545725 6.235934 14.214101 40 1 0 0.599875 10.240730 12.676265 41 1 0 1.258040 9.368505 10.456526 42 1 0 4.749553 8.536194 5.018571 43 1 0 5.061616 6.838365 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178492 5.414288 4.155181 4.674315 7 N 6.501543 5.208721 3.440292 4.008272 4.628292 8 N 5.331054 5.307459 3.603093 2.867535 3.621907 9 N 2.596334 7.620941 4.733369 4.191211 4.231712 10 N 9.325027 14.566545 11.557792 11.686987 11.588167 11 C 7.252867 5.104799 4.637788 4.573453 5.105908 12 C 5.602191 5.277079 4.837830 3.007692 3.669306 13 C 4.277345 5.768661 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514043 3.610039 2.357841 2.456719 2.515464 16 C 5.019195 2.342292 3.625453 2.776588 2.478974 17 C 6.305836 1.345320 4.085901 4.159301 3.809484 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807577 2.859251 2.390011 2.682773 22 C 1.767981 6.645536 4.170586 2.856519 2.964467 23 C 1.685121 8.373763 6.586203 4.421195 4.343520 24 C 2.555758 8.514423 6.054426 4.884879 4.846671 25 C 3.984066 9.734891 7.056298 6.340606 6.278205 26 C 4.669518 10.803798 8.406156 7.283019 7.187354 27 C 6.044476 11.975366 9.418765 8.619476 8.515889 28 C 6.747292 12.183396 9.274125 9.108668 9.022127 29 C 6.300291 11.252796 8.073995 8.381675 8.323715 30 C 4.995342 10.001175 6.874167 7.001872 6.960197 31 C 8.169613 13.489639 10.517253 10.531444 10.437391 32 H 8.280940 5.347735 5.182919 5.584501 6.052029 33 H 5.068597 5.662884 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024672 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642865 37 H 2.415970 9.137260 7.649909 5.191853 5.069032 38 H 4.378089 10.835409 8.786180 7.124109 7.015251 39 H 6.728628 12.826742 10.440966 9.400148 9.280535 40 H 7.132649 11.610314 8.207761 9.011880 8.966811 41 H 4.947326 9.335808 5.936811 6.572642 6.563631 42 H 4.910454 6.217477 2.327216 3.293051 4.056673 43 H 3.949814 6.633476 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423717 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248752 3.177075 2.852587 4.620137 12.010650 16 C 4.125923 3.704906 3.434648 5.553262 12.861414 17 C 4.734512 4.266389 4.385356 6.594225 13.649164 18 C 5.438494 4.452885 4.868294 6.833472 13.621775 19 C 5.489444 3.987369 4.445072 6.121518 12.858653 20 C 4.917707 3.302699 3.456259 5.022378 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299156 7.750710 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299950 10.457681 9.470557 3.707679 4.818551 27 C 12.611912 11.669988 10.732534 4.845832 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127150 10.815420 10.104224 4.203852 3.501967 30 C 10.759382 9.499838 8.756149 2.822592 4.820111 31 C 14.395910 13.181446 12.400903 6.441988 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313439 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973787 4.108392 3.581974 5.760326 13.091451 35 H 6.242832 5.345092 5.871981 7.749685 14.279355 36 H 6.176486 4.662789 4.143224 2.547911 9.699694 37 H 9.225980 8.868195 7.698533 3.331277 7.686678 38 H 11.165189 10.529761 9.450545 4.062801 5.616181 39 H 13.422009 12.580588 11.592794 5.805940 3.478751 40 H 12.606893 11.147350 10.546490 4.840099 3.483368 41 H 10.142615 8.740633 8.105198 2.458459 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964199 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064484 3.705583 3.552966 2.559184 1.394264 17 C 4.459353 4.652163 4.681714 3.823938 2.389019 18 C 4.824327 5.420014 5.066139 4.350311 2.790081 19 C 4.698575 5.305138 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506033 1.469752 2.417961 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461001 10.047411 8.136052 7.274065 8.207311 27 C 12.716313 11.365980 9.369617 8.529810 9.398748 28 C 12.955047 11.788191 9.628093 8.811059 9.549138 29 C 11.975874 10.968655 8.711517 7.909245 8.541212 30 C 10.638036 9.598377 7.372903 6.539488 7.214831 31 C 14.323210 13.195161 10.999329 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075989 2.843494 3.317129 3.999214 34 H 4.266346 3.489342 3.786314 2.786846 2.173320 35 H 5.591687 6.363423 6.136612 5.429979 3.869444 36 H 5.831382 5.200070 2.907422 2.184688 2.662629 37 H 9.656446 7.964419 6.560900 5.662737 6.774210 38 H 11.453023 9.893874 8.174704 7.318415 8.343835 39 H 13.594581 12.159142 10.247207 9.414885 10.327655 40 H 12.347322 11.495646 9.162515 8.401538 8.912017 41 H 9.913364 9.037583 6.737332 5.927988 6.480433 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647024 6.064284 5.460535 4.269864 23 C 6.406802 7.599114 8.193989 7.753769 6.631124 24 C 6.516883 7.602629 7.966542 7.359497 6.275647 25 C 7.817182 8.813711 9.057129 8.390308 7.384472 26 C 8.932698 9.965343 10.302357 9.705140 8.691422 27 C 10.153944 11.123633 11.369525 10.729155 9.772016 28 C 10.391219 11.259809 11.335118 10.601963 9.725826 29 C 9.455898 10.260484 10.221260 9.417118 8.582259 30 C 8.134819 8.996830 9.025938 8.239240 7.335579 31 C 11.748574 12.569064 12.582933 11.830870 11.007347 32 H 4.706574 4.813958 5.007574 4.962010 4.780690 33 H 4.037976 5.137483 6.063687 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857247 4.845082 3.892705 2.680177 37 H 7.259832 8.457344 9.130675 8.761680 7.655359 38 H 8.973319 10.074166 10.549263 10.039885 8.983868 39 H 11.031519 12.025124 12.331277 11.733338 10.765471 40 H 9.872034 10.579094 10.399831 9.532343 8.788148 41 H 7.472492 8.266532 8.182459 7.322477 6.456845 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395574 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011411 4.719847 3.011787 2.500889 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397390 6.315799 5.202866 4.253500 2.785636 29 C 6.454690 5.534327 4.955935 3.747019 2.414340 30 C 5.092274 4.153502 3.783453 2.471842 1.397876 31 C 8.775264 7.728058 6.605685 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753983 34 H 3.869496 4.581444 6.217316 6.556873 7.921771 35 H 5.999228 7.050546 9.126265 8.866190 9.894421 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192236 4.832312 2.704944 2.735571 2.158525 39 H 8.138341 6.859894 5.045625 4.640085 3.394282 40 H 6.933629 6.173890 5.897971 4.612335 3.394989 41 H 4.460968 3.762816 4.053944 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901558 7.094181 43 H 2.826470 3.561695 5.291477 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434490 13.670141 13.855000 12.829427 11.508835 33 H 9.625365 10.974684 11.514451 10.804061 9.431883 34 H 8.922484 10.199202 10.576859 9.754724 8.413729 35 H 11.135145 12.155776 12.068022 10.938060 9.798252 36 H 6.238316 7.306445 7.293368 6.203431 4.908007 37 H 2.876397 4.206574 5.251149 5.289070 4.302192 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292273 9.440317 9.551290 8.536419 7.252290 43 H 7.806070 9.058905 9.422072 8.615478 7.289896 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989878 3.570840 0.000000 35 H 13.271843 5.609249 7.027142 4.251741 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821172 37 H 6.581516 10.688774 7.349305 6.961829 10.046826 38 H 4.567919 12.460958 9.366730 8.833872 11.410908 39 H 2.664446 14.569343 11.702434 11.008880 13.118458 40 H 2.667201 13.146650 11.418680 10.270974 11.058481 41 H 4.585073 10.736530 8.980990 7.865074 8.942028 42 H 10.873267 4.576695 3.828176 4.524068 6.135251 43 H 10.797531 5.146774 2.781332 4.432927 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590567 2.205562 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525631 6.310315 4.944784 4.290253 0.000000 41 H 4.099307 4.782051 4.286275 4.943659 2.474105 42 H 2.673874 7.060799 8.459071 10.369240 8.874995 43 H 3.380085 6.114651 7.755265 9.875806 9.147349 41 42 43 41 H 0.000000 42 H 6.515732 0.000000 43 H 6.776032 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051692553 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 = 2822.8699515832 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000055 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2515. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2296 1626. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2515. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3169 985. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000476 -0.000000133 -0.000000277 2 9 -0.000001644 0.000001447 0.000000654 3 9 0.000000296 -0.000000010 0.000000098 4 8 -0.000001082 0.000000048 -0.000000394 5 1 -0.000001177 0.000000323 -0.000000129 6 7 -0.000001995 -0.000000240 -0.000000914 7 7 -0.000001014 -0.000000345 -0.000000667 8 7 -0.000001103 -0.000000400 -0.000000773 9 7 0.000000565 -0.000000150 0.000000100 10 7 0.000003101 -0.000000321 0.000000847 11 6 -0.000001584 -0.000000267 -0.000000763 12 6 -0.000001682 -0.000000376 -0.000000951 13 6 -0.000000616 -0.000000506 -0.000000695 14 6 -0.000000615 -0.000000055 -0.000000314 15 6 -0.000000636 0.000000317 0.000000065 16 6 -0.000001084 0.000000736 0.000000263 17 6 -0.000001134 0.000001153 0.000000526 18 6 -0.000000710 0.000001083 0.000000691 19 6 -0.000000268 0.000000766 0.000000475 20 6 -0.000000236 0.000000270 0.000000241 21 6 -0.000000051 -0.000000077 -0.000000069 22 6 0.000000007 -0.000000125 -0.000000095 23 6 -0.000000008 -0.000000183 -0.000000138 24 6 0.000000614 -0.000000174 0.000000023 25 6 0.000001083 -0.000000222 0.000000220 26 6 0.000001105 -0.000000273 0.000000190 27 6 0.000001610 -0.000000324 0.000000319 28 6 0.000002128 -0.000000253 0.000000579 29 6 0.000002157 -0.000000199 0.000000596 30 6 0.000001621 -0.000000153 0.000000437 31 6 0.000002688 -0.000000283 0.000000726 32 1 -0.000001665 -0.000000162 -0.000000737 33 1 -0.000001846 -0.000000393 -0.000001018 34 1 -0.000001485 0.000000744 0.000000093 35 1 -0.000000694 0.000001413 0.000000968 36 1 0.000000347 -0.000000135 0.000000016 37 1 -0.000000113 -0.000000174 -0.000000213 38 1 0.000000703 -0.000000289 0.000000011 39 1 0.000001627 -0.000000345 0.000000296 40 1 0.000002540 -0.000000169 0.000000771 41 1 0.000001622 -0.000000129 0.000000481 42 1 -0.000000230 -0.000000642 -0.000000624 43 1 -0.000000665 -0.000000796 -0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003101 RMS 0.000000888 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 0.000000020 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 20 115 DE= 2.64D-11 DEPred=-8.36D-12 R=-3.15D+00 Trust test=-3.15D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00108 0.00503 0.00594 0.00728 0.01140 Eigenvalues --- 0.01206 0.01295 0.01535 0.01626 0.01842 Eigenvalues --- 0.01859 0.01885 0.01945 0.02076 0.02119 Eigenvalues --- 0.02120 0.02147 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02306 Eigenvalues --- 0.02321 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02624 0.03484 0.03797 0.04673 0.05379 Eigenvalues --- 0.05578 0.06458 0.06917 0.07031 0.07556 Eigenvalues --- 0.07869 0.08222 0.09307 0.12368 0.12845 Eigenvalues --- 0.15471 0.15763 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16017 0.16142 0.16155 Eigenvalues --- 0.16365 0.17393 0.19953 0.21666 0.22066 Eigenvalues --- 0.22632 0.23009 0.23556 0.23636 0.23678 Eigenvalues --- 0.23993 0.24422 0.24812 0.24893 0.24981 Eigenvalues --- 0.25317 0.25512 0.25859 0.26235 0.27032 Eigenvalues --- 0.28443 0.29750 0.32816 0.33778 0.34812 Eigenvalues --- 0.34908 0.35424 0.35503 0.35801 0.35868 Eigenvalues --- 0.35882 0.35930 0.35955 0.36111 0.36257 Eigenvalues --- 0.36374 0.36470 0.36999 0.38185 0.40805 Eigenvalues --- 0.41194 0.41460 0.42050 0.42548 0.42982 Eigenvalues --- 0.43760 0.44952 0.45294 0.46239 0.46457 Eigenvalues --- 0.46878 0.47258 0.47396 0.48112 0.50036 Eigenvalues --- 0.50527 0.52266 0.52308 0.52740 0.53342 Eigenvalues --- 0.53864 0.54571 0.54731 0.56959 0.57025 Eigenvalues --- 0.61094 0.67153 1.28812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-9.13808777D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07753372D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00001 0.00001 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77749 -0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 -0.00000 0.00000 -0.00000 -0.00000 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0.83854 D26 0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 0.00000 0.00000 -2.93627 D33 -2.99295 -0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 -0.00000 0.00000 0.00000 0.00000 -0.89022 D37 -2.98596 0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 -0.00000 0.00000 -0.00000 -0.00000 1.03035 D45 0.09162 -0.00000 0.00000 0.00000 0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 0.00000 0.00000 -3.03115 D47 -1.97014 -0.00000 0.00000 0.00000 0.00000 -1.97014 D48 1.19028 -0.00000 0.00000 0.00000 0.00000 1.19028 D49 2.21914 -0.00000 0.00000 0.00000 0.00000 2.21914 D50 -0.90362 -0.00000 0.00000 0.00000 0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 0.00000 0.00000 3.04243 D55 0.04918 0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 -0.00000 0.00000 -0.00000 -0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 0.00000 0.00000 0.00000 0.00000 -0.06331 D61 0.06371 0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 0.00000 0.00000 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-0.00006 0.06705 D81 0.07817 -0.00000 0.00000 -0.00007 -0.00007 0.07810 D82 -3.06288 -0.00000 0.00000 -0.00007 -0.00007 -3.06295 D83 -3.13840 0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00001 -0.00001 0.00894 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00001 -0.00001 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14052 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00001 0.00001 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.031775D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233491 5.334818 7.763218 2 9 0 -0.209882 7.357436 1.458849 3 9 0 3.035376 10.100014 4.839440 4 8 0 2.786688 5.893094 5.091418 5 1 0 1.841229 5.708163 5.039604 6 7 0 4.846994 6.242500 1.499958 7 7 0 4.806156 8.242561 2.548193 8 7 0 4.711676 7.233171 3.441761 9 7 0 1.918375 7.707936 8.768187 10 7 0 -0.159770 9.190526 15.909504 11 6 0 4.889048 7.595877 1.403996 12 6 0 4.725139 6.052931 2.797279 13 6 0 4.466993 7.507000 4.832557 14 6 0 2.978498 7.285977 5.179772 15 6 0 2.077010 8.054421 4.163792 16 6 0 1.283489 7.344916 3.263292 17 6 0 0.549880 8.050004 2.326602 18 6 0 0.525031 9.443443 2.307308 19 6 0 1.348600 10.127426 3.174046 20 6 0 2.124178 9.440044 4.058438 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252301 7.097362 7.625953 23 6 0 1.777295 5.495466 9.377440 24 6 0 1.657978 6.836583 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068334 6.441360 12.147553 27 6 0 0.700248 6.918349 13.391478 28 6 0 0.530012 8.292026 13.583790 29 6 0 0.732312 9.179793 12.523083 30 6 0 1.099853 8.692676 11.283603 31 6 0 0.149368 8.788418 14.867561 32 1 0 4.989775 8.118169 0.467341 33 1 0 4.646989 5.111136 3.311737 34 1 0 1.269201 6.266392 3.229064 35 1 0 -0.182954 9.937109 1.649702 36 1 0 2.643796 8.886339 6.628799 37 1 0 1.608259 4.622605 9.985547 38 1 0 1.201642 5.377075 12.017766 39 1 0 0.545600 6.235925 14.214069 40 1 0 0.599997 10.240742 12.676294 41 1 0 1.258163 9.368514 10.456557 42 1 0 4.749544 8.536212 5.018568 43 1 0 5.061622 6.838386 5.451945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847096 5.178491 5.414288 4.155182 4.674316 7 N 6.501543 5.208720 3.440291 4.008272 4.628293 8 N 5.331055 5.307459 3.603093 2.867535 3.621908 9 N 2.596334 7.620941 4.733369 4.191211 4.231711 10 N 9.325029 14.566543 11.557788 11.686987 11.588166 11 C 7.252867 5.104797 4.637788 4.573452 5.105909 12 C 5.602192 5.277079 4.837830 3.007692 3.669308 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835112 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085900 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370549 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807577 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373762 6.586203 4.421195 4.343518 24 C 2.555758 8.514422 6.054426 4.884880 4.846670 25 C 3.984066 9.734890 7.056297 6.340606 6.278204 26 C 4.669520 10.803769 8.406159 7.283019 7.187342 27 C 6.044477 11.975340 9.418767 8.619476 8.515879 28 C 6.747294 12.183395 9.274122 9.108669 9.022126 29 C 6.300292 11.252821 8.073988 8.381676 8.323723 30 C 4.995343 10.001203 6.874160 7.001873 6.960207 31 C 8.169615 13.489638 10.517249 10.531445 10.437390 32 H 8.280941 5.347733 5.182918 5.584500 6.052029 33 H 5.068599 5.662885 5.460776 2.690621 3.348769 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368008 3.642864 37 H 2.415969 9.137260 7.649908 5.191853 5.069030 38 H 4.378090 10.835357 8.786188 7.124110 7.015230 39 H 6.728629 12.826698 10.440969 9.400148 9.280518 40 H 7.132650 11.610358 8.207750 9.011881 8.966826 41 H 4.947327 9.335863 5.936799 6.572644 6.563651 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888322 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033138 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441607 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423717 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010648 16 C 4.125923 3.704905 3.434648 5.553262 12.861413 17 C 4.734512 4.266388 4.385355 6.594225 13.649162 18 C 5.438494 4.452884 4.868294 6.833472 13.621772 19 C 5.489443 3.987368 4.445072 6.121518 12.858649 20 C 4.917707 3.302698 3.456259 5.022378 12.071721 21 C 5.696988 4.538540 3.751297 2.372850 9.903988 22 C 6.707537 5.798044 4.855352 1.337537 8.877873 23 C 8.487393 7.959846 6.845619 2.299155 7.750713 24 C 8.864424 7.984164 7.019270 1.337936 6.840372 25 C 10.282854 9.281673 8.378390 2.432345 5.372534 26 C 11.299960 10.457693 9.470571 3.707681 4.818551 27 C 12.611920 11.669997 10.732546 4.845833 3.498983 28 C 12.994457 11.835213 11.021264 5.045667 2.586899 29 C 12.127143 10.815407 10.104212 4.203850 3.501968 30 C 10.759374 9.499824 8.756135 2.822589 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630351 14.087232 34 H 3.973787 4.108392 3.581974 5.760326 13.091451 35 H 6.242831 5.345091 5.871981 7.749685 14.279351 36 H 6.176486 4.662788 4.143224 2.547910 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686683 38 H 11.165207 10.529784 9.450572 4.062805 5.616180 39 H 13.422022 12.580604 11.592814 5.805942 3.478751 40 H 12.606879 11.147328 10.546468 4.840096 3.483368 41 H 10.142600 8.740608 8.105172 2.458453 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964196 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652163 4.681713 3.823938 2.389019 18 C 4.824326 5.420014 5.066139 4.350311 2.790081 19 C 4.698574 5.305138 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524660 3.588276 2.558661 3.596282 23 C 8.813089 7.231810 5.651257 4.719029 5.815513 24 C 8.981318 7.639059 5.702326 4.777898 5.732281 25 C 10.334507 9.063666 7.020493 6.142932 7.002074 26 C 11.461011 10.047423 8.136069 7.274069 8.207303 27 C 12.716320 11.365991 9.369632 8.529812 9.398740 28 C 12.955045 11.788192 9.628092 8.811058 9.549137 29 C 11.975864 10.968646 8.711502 7.909242 8.541218 30 C 10.638026 9.598367 7.372886 6.539485 7.214839 31 C 14.323208 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124717 4.438687 5.190837 4.706594 33 H 3.141975 1.075989 2.843494 3.317130 3.999215 34 H 4.266345 3.489342 3.786314 2.786846 2.173320 35 H 5.591685 6.363423 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662629 37 H 9.656445 7.964419 6.560899 5.662737 6.774210 38 H 11.453041 9.893897 8.174737 7.318422 8.343821 39 H 13.594594 12.159159 10.247230 9.414889 10.327643 40 H 12.347306 11.495629 9.162489 8.401532 8.912028 41 H 9.913345 9.037563 6.737298 5.927982 6.480450 42 H 3.737488 3.331877 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599113 8.193988 7.753768 6.631123 24 C 6.516883 7.602628 7.966541 7.359497 6.275646 25 C 7.817181 8.813710 9.057127 8.390306 7.384470 26 C 8.932681 9.965320 10.302334 9.705125 8.691414 27 C 10.153929 11.123611 11.369504 10.729140 9.772008 28 C 10.391218 11.259807 11.335115 10.601960 9.725823 29 C 9.455913 10.260503 10.221278 9.417128 8.582262 30 C 8.134836 8.996852 9.025959 8.239253 7.335584 31 C 11.748573 12.569062 12.582930 11.830866 11.007344 32 H 4.706572 4.813956 5.007572 4.962009 4.780689 33 H 4.037976 5.137484 6.063687 6.005123 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857246 4.845082 3.892705 2.680177 37 H 7.259832 8.457344 9.130675 8.761680 7.655358 38 H 8.973289 10.074126 10.549225 10.039862 8.983857 39 H 11.031494 12.025090 12.331243 11.733316 10.765460 40 H 9.872059 10.579128 10.399864 9.532363 8.788155 41 H 7.472526 8.266577 8.182503 7.322505 6.456858 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395573 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011415 4.719849 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202869 4.253500 2.785637 29 C 6.454685 5.534326 4.955938 3.747019 2.414340 30 C 5.092269 4.153500 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319031 6.721280 7.304545 8.753986 34 H 3.869497 4.581444 6.217315 6.556873 7.921770 35 H 5.999228 7.050547 9.126264 8.866189 9.894419 36 H 1.080597 2.085192 4.450154 3.861634 4.914792 37 H 4.829346 3.479496 1.077151 2.227080 2.930858 38 H 6.192244 4.832317 2.704943 2.735573 2.158525 39 H 8.138345 6.859896 5.045625 4.640086 3.394282 40 H 6.933622 6.173887 5.897975 4.612335 3.394990 41 H 4.460960 3.762812 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291479 5.482146 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434498 13.670147 13.854998 12.829418 11.508826 33 H 9.625378 10.974696 11.514453 10.804053 9.431874 34 H 8.922466 10.199187 10.576859 9.754739 8.413746 35 H 11.135118 12.155750 12.068019 10.938082 9.798277 36 H 6.238320 7.306448 7.293366 6.203424 4.908000 37 H 2.876397 4.206577 5.251154 5.289077 4.302198 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292293 9.440333 9.551288 8.536398 7.252267 43 H 7.806096 9.058927 9.422073 8.615457 7.289872 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933989 4.153353 0.000000 34 H 11.961156 4.989876 3.570841 0.000000 35 H 13.271839 5.609247 7.027142 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506865 5.821172 37 H 6.581522 10.688773 7.349305 6.961829 10.046826 38 H 4.567918 12.460974 9.366754 8.833840 11.410862 39 H 2.664446 14.569354 11.702452 11.008854 13.118417 40 H 2.667201 13.146635 11.418665 10.271000 11.058522 41 H 4.585073 10.736514 8.980972 7.865109 8.942080 42 H 10.873265 4.576695 3.828176 4.524068 6.135251 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590577 2.205556 0.000000 39 H 8.304423 4.648919 2.447808 0.000000 40 H 6.525620 6.310323 4.944784 4.290253 0.000000 41 H 4.099292 4.782058 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459109 10.369267 8.874961 43 H 3.380085 6.114650 7.755313 9.875841 9.147313 41 42 43 41 H 0.000000 42 H 6.515688 0.000000 43 H 6.775986 1.779837 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): 0.3357448 0.0584791 0.0557241 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 2822.9051893059 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 = 2822.8699716332 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3365 2672. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2962 851. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000561 -0.000000151 -0.000000365 2 9 -0.000001624 0.000001478 0.000000673 3 9 0.000000211 -0.000000033 0.000000039 4 8 -0.000001090 0.000000012 -0.000000373 5 1 -0.000001146 0.000000342 -0.000000134 6 7 -0.000002053 -0.000000272 -0.000000896 7 7 -0.000001106 -0.000000329 -0.000000675 8 7 -0.000001076 -0.000000430 -0.000000726 9 7 0.000000547 -0.000000155 0.000000100 10 7 0.000003094 -0.000000311 0.000000869 11 6 -0.000001481 -0.000000260 -0.000000747 12 6 -0.000001686 -0.000000354 -0.000000993 13 6 -0.000000592 -0.000000506 -0.000000698 14 6 -0.000000545 -0.000000145 -0.000000222 15 6 -0.000000667 0.000000484 0.000000047 16 6 -0.000001165 0.000000704 0.000000210 17 6 -0.000001175 0.000001010 0.000000478 18 6 -0.000000685 0.000001137 0.000000691 19 6 -0.000000152 0.000000675 0.000000617 20 6 -0.000000195 0.000000407 0.000000205 21 6 -0.000000039 -0.000000118 -0.000000071 22 6 0.000000099 -0.000000075 -0.000000103 23 6 0.000000035 -0.000000143 -0.000000076 24 6 0.000000510 -0.000000174 0.000000009 25 6 0.000001116 -0.000000220 0.000000240 26 6 0.000001115 -0.000000251 0.000000174 27 6 0.000001652 -0.000000298 0.000000330 28 6 0.000002131 -0.000000251 0.000000552 29 6 0.000002117 -0.000000218 0.000000580 30 6 0.000001610 -0.000000168 0.000000459 31 6 0.000002691 -0.000000299 0.000000707 32 1 -0.000001666 -0.000000162 -0.000000738 33 1 -0.000001858 -0.000000393 -0.000001007 34 1 -0.000001487 0.000000748 0.000000092 35 1 -0.000000732 0.000001428 0.000000937 36 1 0.000000365 -0.000000131 0.000000011 37 1 -0.000000109 -0.000000192 -0.000000191 38 1 0.000000738 -0.000000303 0.000000004 39 1 0.000001641 -0.000000341 0.000000302 40 1 0.000002523 -0.000000183 0.000000768 41 1 0.000001593 -0.000000132 0.000000466 42 1 -0.000000223 -0.000000641 -0.000000621 43 1 -0.000000676 -0.000000787 -0.000000925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003094 RMS 0.000000888 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 0.000000024 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 20 116 DE= -5.46D-12 DEPred=-1.03D-11 R= 5.29D-01 Trust test= 5.29D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00104 0.00504 0.00598 0.00733 0.01138 Eigenvalues --- 0.01207 0.01290 0.01538 0.01625 0.01842 Eigenvalues --- 0.01867 0.01892 0.01938 0.02078 0.02119 Eigenvalues --- 0.02121 0.02152 0.02183 0.02188 0.02223 Eigenvalues --- 0.02229 0.02238 0.02254 0.02261 0.02310 Eigenvalues --- 0.02324 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03798 0.04725 0.05381 Eigenvalues --- 0.05578 0.06460 0.06927 0.07041 0.07557 Eigenvalues --- 0.07874 0.08222 0.09308 0.12371 0.12846 Eigenvalues --- 0.15474 0.15769 0.15915 0.15973 0.15998 Eigenvalues --- 0.16002 0.16004 0.16017 0.16142 0.16156 Eigenvalues --- 0.16364 0.17401 0.19958 0.21667 0.22066 Eigenvalues --- 0.22653 0.23009 0.23560 0.23637 0.23684 Eigenvalues --- 0.23992 0.24423 0.24821 0.24894 0.24981 Eigenvalues --- 0.25316 0.25515 0.25860 0.26236 0.27043 Eigenvalues --- 0.28446 0.29745 0.32832 0.33781 0.34820 Eigenvalues --- 0.34908 0.35420 0.35508 0.35802 0.35868 Eigenvalues --- 0.35882 0.35930 0.35955 0.36111 0.36258 Eigenvalues --- 0.36373 0.36471 0.36995 0.38217 0.40815 Eigenvalues --- 0.41192 0.41453 0.42055 0.42552 0.42982 Eigenvalues --- 0.43762 0.44953 0.45286 0.46239 0.46459 Eigenvalues --- 0.46878 0.47258 0.47396 0.48123 0.50039 Eigenvalues --- 0.50526 0.52268 0.52308 0.52743 0.53381 Eigenvalues --- 0.53869 0.54573 0.54730 0.56960 0.57033 Eigenvalues --- 0.61099 0.67175 1.28812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.17500621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04318530D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 -0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 -0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00001 -0.00001 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 0.00000 0.00000 -0.77749 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 -0.00000 0.00000 -0.00000 -0.00000 0.00376 D9 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 0.00000 0.00000 0.00000 0.00000 -0.01234 D11 3.13179 0.00000 0.00000 0.00000 0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 -0.00000 0.00000 -0.00000 -0.00000 -3.03366 D14 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 0.00000 0.00000 0.00000 0.00000 -0.12026 D20 1.74902 0.00000 0.00000 0.00000 0.00000 1.74902 D21 -0.35856 -0.00000 0.00000 0.00000 0.00000 -0.35856 D22 -2.45076 -0.00000 0.00000 0.00000 0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D27 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0.00000 0.00000 0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98141 -0.00000 0.00000 0.00000 0.00000 -2.98141 D67 -0.04361 0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00001 0.00001 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07509 0.00000 0.00000 0.00007 0.00007 -3.07502 D80 0.06705 0.00000 0.00000 0.00007 0.00007 0.06712 D81 0.07810 0.00000 0.00000 0.00007 0.00007 0.07817 D82 -3.06295 0.00000 0.00000 0.00007 0.00007 -3.06288 D83 -3.13840 -0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00894 0.00000 0.00000 0.00001 0.00001 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00001 0.00001 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00001 -0.00001 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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 0.000040 0.000004 NO Predicted change in Energy=-1.084056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233468 5.334817 7.763214 2 9 0 -0.209881 7.357468 1.458846 3 9 0 3.035399 10.100011 4.839444 4 8 0 2.786674 5.893093 5.091415 5 1 0 1.841213 5.708170 5.039598 6 7 0 4.846986 6.242486 1.499958 7 7 0 4.806166 8.242546 2.548196 8 7 0 4.711675 7.233155 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159766 9.190522 15.909507 11 6 0 4.889054 7.595862 1.403998 12 6 0 4.725127 6.052915 2.797279 13 6 0 4.466993 7.506985 4.832559 14 6 0 2.978496 7.285974 5.179771 15 6 0 2.077015 8.054428 4.163793 16 6 0 1.283489 7.344931 3.263291 17 6 0 0.549887 8.050028 2.326601 18 6 0 0.525051 9.443467 2.307309 19 6 0 1.348625 10.127441 3.174049 20 6 0 2.124197 9.440051 4.058441 21 6 0 2.626817 7.812875 6.505994 22 6 0 2.252294 7.097361 7.625952 23 6 0 1.777275 5.495467 9.377436 24 6 0 1.657971 6.836585 9.749516 25 6 0 1.270648 7.320233 11.080424 26 6 0 1.068403 6.441366 12.147569 27 6 0 0.700319 6.918353 13.391496 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732241 9.179786 12.523066 30 6 0 1.099781 8.692671 11.283585 31 6 0 0.149371 8.788415 14.867563 32 1 0 4.989787 8.118154 0.467344 33 1 0 4.646968 5.111121 3.311735 34 1 0 1.269191 6.266407 3.229061 35 1 0 -0.182929 9.937141 1.649704 36 1 0 2.643808 8.886337 6.628801 37 1 0 1.608227 4.622607 9.985542 38 1 0 1.201771 5.377086 12.017796 39 1 0 0.545728 6.235934 14.214102 40 1 0 0.599872 10.240730 12.676264 41 1 0 1.258037 9.368505 10.456525 42 1 0 4.749553 8.536194 5.018571 43 1 0 5.061616 6.838365 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221791 0.000000 5 H 2.776929 4.443979 4.555700 0.964768 0.000000 6 N 6.847095 5.178492 5.414288 4.155181 4.674315 7 N 6.501543 5.208721 3.440292 4.008272 4.628292 8 N 5.331055 5.307459 3.603093 2.867535 3.621907 9 N 2.596334 7.620941 4.733369 4.191211 4.231712 10 N 9.325027 14.566544 11.557792 11.686987 11.588167 11 C 7.252867 5.104799 4.637788 4.573453 5.105908 12 C 5.602191 5.277079 4.837830 3.007692 3.669306 13 C 4.277345 5.768661 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514043 3.610039 2.357841 2.456719 2.515464 16 C 5.019195 2.342292 3.625453 2.776588 2.478973 17 C 6.305836 1.345320 4.085901 4.159301 3.809484 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807577 2.859251 2.390011 2.682773 22 C 1.767981 6.645536 4.170586 2.856519 2.964467 23 C 1.685121 8.373763 6.586203 4.421195 4.343520 24 C 2.555758 8.514423 6.054426 4.884880 4.846671 25 C 3.984066 9.734891 7.056298 6.340606 6.278205 26 C 4.669518 10.803798 8.406156 7.283019 7.187355 27 C 6.044476 11.975367 9.418765 8.619476 8.515889 28 C 6.747292 12.183396 9.274125 9.108668 9.022127 29 C 6.300291 11.252795 8.073996 8.381675 8.323715 30 C 4.995342 10.001174 6.874168 7.001872 6.960197 31 C 8.169613 13.489639 10.517254 10.531444 10.437391 32 H 8.280941 5.347735 5.182918 5.584501 6.052029 33 H 5.068598 5.662884 5.460775 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024672 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642865 37 H 2.415970 9.137260 7.649909 5.191854 5.069032 38 H 4.378089 10.835410 8.786180 7.124109 7.015252 39 H 6.728628 12.826742 10.440966 9.400148 9.280535 40 H 7.132649 11.610313 8.207762 9.011880 8.966811 41 H 4.947326 9.335807 5.936811 6.572642 6.563631 42 H 4.910454 6.217477 2.327216 3.293051 4.056673 43 H 3.949814 6.633476 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536847 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441610 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423717 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248752 3.177075 2.852587 4.620136 12.010650 16 C 4.125923 3.704906 3.434648 5.553262 12.861414 17 C 4.734512 4.266389 4.385356 6.594225 13.649164 18 C 5.438495 4.452885 4.868294 6.833472 13.621775 19 C 5.489444 3.987369 4.445072 6.121518 12.858653 20 C 4.917707 3.302698 3.456259 5.022378 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299156 7.750710 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299950 10.457681 9.470557 3.707679 4.818551 27 C 12.611912 11.669988 10.732534 4.845832 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127150 10.815420 10.104225 4.203852 3.501967 30 C 10.759383 9.499838 8.756150 2.822592 4.820111 31 C 14.395910 13.181446 12.400903 6.441988 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313439 33 H 2.145351 3.227097 2.126999 6.630350 14.087230 34 H 3.973787 4.108393 3.581974 5.760326 13.091451 35 H 6.242832 5.345092 5.871981 7.749685 14.279355 36 H 6.176486 4.662789 4.143224 2.547911 9.699694 37 H 9.225980 8.868195 7.698533 3.331277 7.686677 38 H 11.165189 10.529760 9.450544 4.062801 5.616181 39 H 13.422009 12.580587 11.592794 5.805940 3.478751 40 H 12.606893 11.147350 10.546491 4.840099 3.483368 41 H 10.142616 8.740634 8.105198 2.458459 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964199 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560578 0.000000 16 C 4.064484 3.705583 3.552966 2.559184 1.394264 17 C 4.459353 4.652164 4.681714 3.823938 2.389019 18 C 4.824327 5.420014 5.066139 4.350311 2.790081 19 C 4.698575 5.305138 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506033 1.469752 2.417961 22 C 6.775966 5.524659 3.588277 2.558660 3.596282 23 C 8.813089 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461001 10.047411 8.136052 7.274065 8.207311 27 C 12.716313 11.365980 9.369617 8.529809 9.398748 28 C 12.955047 11.788191 9.628093 8.811059 9.549138 29 C 11.975875 10.968655 8.711518 7.909245 8.541212 30 C 10.638036 9.598377 7.372904 6.539488 7.214831 31 C 14.323210 13.195161 10.999329 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075989 2.843494 3.317129 3.999214 34 H 4.266346 3.489342 3.786314 2.786846 2.173320 35 H 5.591687 6.363423 6.136612 5.429979 3.869444 36 H 5.831382 5.200070 2.907422 2.184688 2.662629 37 H 9.656446 7.964420 6.560900 5.662737 6.774210 38 H 11.453022 9.893873 8.174704 7.318414 8.343835 39 H 13.594581 12.159141 10.247206 9.414885 10.327655 40 H 12.347323 11.495646 9.162516 8.401538 8.912017 41 H 9.913364 9.037583 6.737333 5.927988 6.480433 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647024 6.064284 5.460535 4.269864 23 C 6.406802 7.599114 8.193989 7.753769 6.631124 24 C 6.516883 7.602628 7.966542 7.359497 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384471 26 C 8.932698 9.965343 10.302357 9.705140 8.691422 27 C 10.153944 11.123633 11.369525 10.729155 9.772016 28 C 10.391219 11.259809 11.335118 10.601963 9.725826 29 C 9.455898 10.260483 10.221259 9.417117 8.582259 30 C 8.134818 8.996829 9.025937 8.239239 7.335579 31 C 11.748574 12.569063 12.582933 11.830869 11.007347 32 H 4.706574 4.813958 5.007574 4.962010 4.780690 33 H 4.037976 5.137483 6.063687 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857247 4.845082 3.892705 2.680177 37 H 7.259832 8.457344 9.130674 8.761679 7.655359 38 H 8.973319 10.074167 10.549264 10.039886 8.983868 39 H 11.031519 12.025125 12.331277 11.733338 10.765471 40 H 9.872033 10.579093 10.399829 9.532343 8.788147 41 H 7.472491 8.266531 8.182458 7.322476 6.456844 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395574 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011411 4.719847 3.011787 2.500889 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397390 6.315799 5.202866 4.253500 2.785636 29 C 6.454690 5.534327 4.955935 3.747019 2.414340 30 C 5.092274 4.153502 3.783453 2.471842 1.397876 31 C 8.775264 7.728058 6.605685 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753984 34 H 3.869496 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050546 9.126265 8.866190 9.894421 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192236 4.832312 2.704944 2.735571 2.158525 39 H 8.138341 6.859894 5.045625 4.640085 3.394282 40 H 6.933629 6.173890 5.897971 4.612335 3.394989 41 H 4.460968 3.762816 4.053944 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901558 7.094181 43 H 2.826470 3.561695 5.291478 5.482144 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434490 13.670141 13.855000 12.829427 11.508835 33 H 9.625365 10.974684 11.514452 10.804061 9.431883 34 H 8.922484 10.199202 10.576859 9.754723 8.413728 35 H 11.135145 12.155776 12.068021 10.938059 9.798251 36 H 6.238316 7.306445 7.293369 6.203431 4.908007 37 H 2.876397 4.206574 5.251149 5.289070 4.302192 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292273 9.440316 9.551290 8.536419 7.252291 43 H 7.806070 9.058904 9.422073 8.615479 7.289897 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989878 3.570840 0.000000 35 H 13.271842 5.609250 7.027142 4.251741 0.000000 36 H 8.608659 6.637566 5.409975 4.506865 5.821172 37 H 6.581516 10.688774 7.349305 6.961829 10.046826 38 H 4.567919 12.460958 9.366729 8.833873 11.410909 39 H 2.664446 14.569343 11.702434 11.008880 13.118459 40 H 2.667201 13.146650 11.418681 10.270973 11.058480 41 H 4.585073 10.736530 8.980991 7.865073 8.942027 42 H 10.873267 4.576695 3.828176 4.524068 6.135251 43 H 10.797531 5.146774 2.781332 4.432927 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590567 2.205562 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525631 6.310315 4.944784 4.290253 0.000000 41 H 4.099307 4.782051 4.286275 4.943659 2.474105 42 H 2.673874 7.060799 8.459070 10.369239 8.874996 43 H 3.380085 6.114651 7.755264 9.875805 9.147350 41 42 43 41 H 0.000000 42 H 6.515733 0.000000 43 H 6.776034 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051714178 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 = 2822.8699537457 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000060 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3333 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3036. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2649 587. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000483 -0.000000138 -0.000000278 2 9 -0.000001643 0.000001447 0.000000657 3 9 0.000000303 -0.000000001 0.000000105 4 8 -0.000001088 0.000000045 -0.000000393 5 1 -0.000001176 0.000000321 -0.000000128 6 7 -0.000002002 -0.000000241 -0.000000913 7 7 -0.000001018 -0.000000346 -0.000000669 8 7 -0.000001101 -0.000000397 -0.000000768 9 7 0.000000563 -0.000000150 0.000000098 10 7 0.000003101 -0.000000320 0.000000846 11 6 -0.000001576 -0.000000267 -0.000000762 12 6 -0.000001678 -0.000000377 -0.000000957 13 6 -0.000000615 -0.000000506 -0.000000697 14 6 -0.000000613 -0.000000042 -0.000000322 15 6 -0.000000636 0.000000303 0.000000066 16 6 -0.000001081 0.000000737 0.000000267 17 6 -0.000001134 0.000001155 0.000000522 18 6 -0.000000711 0.000001082 0.000000692 19 6 -0.000000272 0.000000773 0.000000471 20 6 -0.000000244 0.000000262 0.000000232 21 6 -0.000000053 -0.000000077 -0.000000061 22 6 0.000000011 -0.000000122 -0.000000091 23 6 -0.000000002 -0.000000183 -0.000000139 24 6 0.000000615 -0.000000175 0.000000017 25 6 0.000001081 -0.000000223 0.000000221 26 6 0.000001105 -0.000000275 0.000000191 27 6 0.000001608 -0.000000328 0.000000319 28 6 0.000002126 -0.000000250 0.000000583 29 6 0.000002160 -0.000000197 0.000000593 30 6 0.000001621 -0.000000149 0.000000437 31 6 0.000002688 -0.000000285 0.000000726 32 1 -0.000001666 -0.000000163 -0.000000736 33 1 -0.000001845 -0.000000393 -0.000001018 34 1 -0.000001484 0.000000744 0.000000095 35 1 -0.000000691 0.000001412 0.000000970 36 1 0.000000345 -0.000000137 0.000000016 37 1 -0.000000113 -0.000000172 -0.000000214 38 1 0.000000702 -0.000000287 0.000000012 39 1 0.000001626 -0.000000345 0.000000295 40 1 0.000002541 -0.000000169 0.000000771 41 1 0.000001623 -0.000000130 0.000000482 42 1 -0.000000229 -0.000000644 -0.000000624 43 1 -0.000000665 -0.000000796 -0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003101 RMS 0.000000888 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 0.000000022 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 20 117 DE= 2.73D-11 DEPred=-1.08D-11 R=-2.52D+00 Trust test=-2.52D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00113 0.00503 0.00594 0.00728 0.01140 Eigenvalues --- 0.01206 0.01295 0.01536 0.01626 0.01842 Eigenvalues --- 0.01860 0.01885 0.01946 0.02076 0.02119 Eigenvalues --- 0.02120 0.02147 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02308 Eigenvalues --- 0.02321 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02624 0.03485 0.03799 0.04687 0.05379 Eigenvalues --- 0.05578 0.06458 0.06913 0.07025 0.07557 Eigenvalues --- 0.07869 0.08222 0.09306 0.12369 0.12845 Eigenvalues --- 0.15473 0.15763 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16154 Eigenvalues --- 0.16364 0.17394 0.19957 0.21670 0.22066 Eigenvalues --- 0.22630 0.23009 0.23556 0.23637 0.23678 Eigenvalues --- 0.23993 0.24424 0.24812 0.24893 0.24981 Eigenvalues --- 0.25320 0.25512 0.25860 0.26236 0.27033 Eigenvalues --- 0.28444 0.29753 0.32814 0.33775 0.34811 Eigenvalues --- 0.34908 0.35425 0.35504 0.35801 0.35868 Eigenvalues --- 0.35882 0.35930 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36999 0.38197 0.40804 Eigenvalues --- 0.41188 0.41462 0.42048 0.42548 0.42982 Eigenvalues --- 0.43762 0.44950 0.45292 0.46239 0.46462 Eigenvalues --- 0.46877 0.47258 0.47396 0.48115 0.50039 Eigenvalues --- 0.50523 0.52259 0.52311 0.52741 0.53353 Eigenvalues --- 0.53864 0.54579 0.54731 0.56959 0.57029 Eigenvalues --- 0.61097 0.67157 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.06227783D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13225413D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00001 0.00001 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77749 -0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 -0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 -0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93627 -0.00000 0.00000 0.00000 0.00000 -2.93627 D33 -2.99295 -0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 -0.00000 0.00000 0.00000 0.00000 -0.89022 D37 -2.98596 0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 -0.00000 0.00000 -0.00000 -0.00000 1.03035 D45 0.09162 -0.00000 0.00000 0.00000 0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 0.00000 0.00000 -3.03115 D47 -1.97014 -0.00000 0.00000 0.00000 0.00000 -1.97014 D48 1.19028 -0.00000 0.00000 0.00000 0.00000 1.19028 D49 2.21914 -0.00000 0.00000 0.00000 0.00000 2.21914 D50 -0.90362 -0.00000 0.00000 0.00000 0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 0.00000 0.00000 0.00000 0.00000 3.04243 D55 0.04918 -0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 -0.00000 0.00000 -0.00000 -0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 0.00000 0.00000 0.00000 0.00000 -0.06331 D61 0.06371 0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 -0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04361 -0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00001 -0.00001 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07502 -0.00000 0.00000 -0.00007 -0.00007 -3.07509 D80 0.06712 -0.00000 0.00000 -0.00007 -0.00007 0.06706 D81 0.07817 -0.00000 0.00000 -0.00007 -0.00007 0.07810 D82 -3.06288 -0.00000 0.00000 -0.00007 -0.00007 -3.06295 D83 -3.13840 0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00001 -0.00001 0.00894 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00001 -0.00001 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14052 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00001 0.00001 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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 0.000040 0.000004 NO Predicted change in Energy=-1.141750D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233491 5.334818 7.763218 2 9 0 -0.209882 7.357436 1.458849 3 9 0 3.035376 10.100014 4.839440 4 8 0 2.786688 5.893094 5.091418 5 1 0 1.841229 5.708163 5.039603 6 7 0 4.846994 6.242500 1.499958 7 7 0 4.806156 8.242561 2.548193 8 7 0 4.711676 7.233171 3.441761 9 7 0 1.918375 7.707936 8.768187 10 7 0 -0.159770 9.190526 15.909504 11 6 0 4.889048 7.595877 1.403996 12 6 0 4.725139 6.052930 2.797279 13 6 0 4.466993 7.507000 4.832557 14 6 0 2.978498 7.285977 5.179772 15 6 0 2.077010 8.054421 4.163792 16 6 0 1.283489 7.344916 3.263292 17 6 0 0.549880 8.050004 2.326602 18 6 0 0.525031 9.443443 2.307308 19 6 0 1.348600 10.127426 3.174046 20 6 0 2.124178 9.440044 4.058438 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252301 7.097362 7.625953 23 6 0 1.777294 5.495466 9.377440 24 6 0 1.657978 6.836583 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068334 6.441360 12.147553 27 6 0 0.700248 6.918348 13.391478 28 6 0 0.530012 8.292026 13.583790 29 6 0 0.732312 9.179793 12.523083 30 6 0 1.099853 8.692676 11.283603 31 6 0 0.149368 8.788418 14.867561 32 1 0 4.989775 8.118169 0.467341 33 1 0 4.646990 5.111136 3.311737 34 1 0 1.269201 6.266392 3.229064 35 1 0 -0.182954 9.937109 1.649702 36 1 0 2.643797 8.886339 6.628799 37 1 0 1.608259 4.622605 9.985547 38 1 0 1.201643 5.377075 12.017766 39 1 0 0.545600 6.235925 14.214069 40 1 0 0.599997 10.240742 12.676294 41 1 0 1.258163 9.368514 10.456557 42 1 0 4.749544 8.536212 5.018568 43 1 0 5.061622 6.838386 5.451945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847096 5.178491 5.414288 4.155182 4.674316 7 N 6.501543 5.208720 3.440291 4.008272 4.628293 8 N 5.331055 5.307459 3.603093 2.867535 3.621908 9 N 2.596334 7.620941 4.733368 4.191211 4.231711 10 N 9.325029 14.566543 11.557788 11.686987 11.588166 11 C 7.252867 5.104797 4.637788 4.573452 5.105909 12 C 5.602192 5.277079 4.837830 3.007692 3.669308 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835112 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085900 4.159300 3.809485 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807577 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373762 6.586203 4.421195 4.343518 24 C 2.555758 8.514422 6.054426 4.884880 4.846670 25 C 3.984066 9.734890 7.056297 6.340606 6.278204 26 C 4.669520 10.803769 8.406159 7.283019 7.187342 27 C 6.044477 11.975340 9.418767 8.619476 8.515879 28 C 6.747294 12.183395 9.274122 9.108669 9.022127 29 C 6.300292 11.252821 8.073988 8.381676 8.323723 30 C 4.995343 10.001203 6.874160 7.001873 6.960207 31 C 8.169615 13.489638 10.517249 10.531445 10.437390 32 H 8.280941 5.347732 5.182918 5.584500 6.052029 33 H 5.068599 5.662885 5.460776 2.690621 3.348769 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024672 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368008 3.642864 37 H 2.415969 9.137260 7.649908 5.191853 5.069031 38 H 4.378090 10.835357 8.786188 7.124110 7.015230 39 H 6.728629 12.826698 10.440969 9.400148 9.280518 40 H 7.132650 11.610358 8.207749 9.011881 8.966826 41 H 4.947327 9.335863 5.936798 6.572644 6.563651 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033138 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441607 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423717 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010648 16 C 4.125923 3.704905 3.434648 5.553262 12.861413 17 C 4.734512 4.266388 4.385355 6.594225 13.649162 18 C 5.438494 4.452884 4.868294 6.833472 13.621772 19 C 5.489443 3.987368 4.445072 6.121518 12.858649 20 C 4.917707 3.302698 3.456259 5.022378 12.071721 21 C 5.696988 4.538540 3.751297 2.372850 9.903988 22 C 6.707537 5.798044 4.855352 1.337537 8.877873 23 C 8.487393 7.959846 6.845619 2.299155 7.750713 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299960 10.457693 9.470571 3.707681 4.818551 27 C 12.611920 11.669997 10.732546 4.845833 3.498983 28 C 12.994457 11.835213 11.021264 5.045667 2.586899 29 C 12.127143 10.815407 10.104212 4.203850 3.501968 30 C 10.759374 9.499824 8.756136 2.822589 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087232 34 H 3.973787 4.108392 3.581974 5.760326 13.091451 35 H 6.242831 5.345091 5.871981 7.749685 14.279351 36 H 6.176486 4.662789 4.143224 2.547910 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686683 38 H 11.165207 10.529784 9.450572 4.062805 5.616180 39 H 13.422022 12.580604 11.592814 5.805942 3.478751 40 H 12.606879 11.147328 10.546468 4.840096 3.483368 41 H 10.142600 8.740609 8.105172 2.458453 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964196 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652163 4.681713 3.823938 2.389019 18 C 4.824326 5.420014 5.066139 4.350311 2.790081 19 C 4.698574 5.305138 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524660 3.588276 2.558661 3.596282 23 C 8.813089 7.231810 5.651257 4.719029 5.815513 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063666 7.020493 6.142932 7.002074 26 C 11.461011 10.047423 8.136069 7.274069 8.207303 27 C 12.716320 11.365991 9.369631 8.529812 9.398740 28 C 12.955045 11.788192 9.628092 8.811058 9.549137 29 C 11.975864 10.968646 8.711502 7.909242 8.541218 30 C 10.638026 9.598367 7.372886 6.539485 7.214839 31 C 14.323208 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124717 4.438687 5.190837 4.706594 33 H 3.141975 1.075989 2.843494 3.317130 3.999215 34 H 4.266344 3.489342 3.786314 2.786846 2.173320 35 H 5.591685 6.363423 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662629 37 H 9.656445 7.964419 6.560899 5.662737 6.774210 38 H 11.453041 9.893897 8.174737 7.318422 8.343821 39 H 13.594594 12.159159 10.247230 9.414889 10.327643 40 H 12.347306 11.495629 9.162489 8.401532 8.912028 41 H 9.913345 9.037563 6.737298 5.927982 6.480450 42 H 3.737488 3.331877 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647025 6.064284 5.460535 4.269864 23 C 6.406801 7.599113 8.193988 7.753768 6.631123 24 C 6.516883 7.602628 7.966541 7.359496 6.275646 25 C 7.817181 8.813710 9.057127 8.390306 7.384470 26 C 8.932681 9.965320 10.302334 9.705125 8.691414 27 C 10.153929 11.123611 11.369504 10.729140 9.772008 28 C 10.391218 11.259807 11.335115 10.601960 9.725823 29 C 9.455913 10.260503 10.221278 9.417128 8.582262 30 C 8.134836 8.996852 9.025959 8.239253 7.335584 31 C 11.748573 12.569062 12.582930 11.830866 11.007344 32 H 4.706572 4.813956 5.007572 4.962009 4.780689 33 H 4.037976 5.137484 6.063687 6.005123 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259832 8.457344 9.130674 8.761679 7.655358 38 H 8.973289 10.074126 10.549225 10.039861 8.983857 39 H 11.031494 12.025090 12.331243 11.733316 10.765460 40 H 9.872060 10.579128 10.399864 9.532363 8.788155 41 H 7.472526 8.266577 8.182503 7.322505 6.456858 42 H 4.063707 5.012011 5.101030 4.183377 2.937909 43 H 4.395573 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011415 4.719849 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202869 4.253500 2.785637 29 C 6.454685 5.534326 4.955938 3.747019 2.414340 30 C 5.092269 4.153500 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319031 6.721280 7.304545 8.753986 34 H 3.869497 4.581444 6.217315 6.556873 7.921770 35 H 5.999228 7.050547 9.126264 8.866189 9.894419 36 H 1.080597 2.085192 4.450154 3.861634 4.914792 37 H 4.829346 3.479496 1.077151 2.227080 2.930858 38 H 6.192244 4.832317 2.704943 2.735573 2.158525 39 H 8.138345 6.859896 5.045625 4.640086 3.394282 40 H 6.933622 6.173887 5.897975 4.612335 3.394990 41 H 4.460960 3.762812 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901560 7.094181 43 H 2.826470 3.561694 5.291479 5.482146 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434498 13.670147 13.854998 12.829418 11.508826 33 H 9.625378 10.974696 11.514453 10.804053 9.431874 34 H 8.922466 10.199187 10.576859 9.754739 8.413746 35 H 11.135118 12.155750 12.068019 10.938082 9.798277 36 H 6.238320 7.306448 7.293366 6.203424 4.908000 37 H 2.876397 4.206577 5.251154 5.289077 4.302198 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292293 9.440333 9.551288 8.536398 7.252267 43 H 7.806096 9.058926 9.422073 8.615457 7.289872 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933989 4.153353 0.000000 34 H 11.961156 4.989876 3.570841 0.000000 35 H 13.271839 5.609247 7.027142 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506865 5.821172 37 H 6.581522 10.688773 7.349305 6.961829 10.046826 38 H 4.567918 12.460974 9.366754 8.833840 11.410862 39 H 2.664446 14.569354 11.702452 11.008854 13.118417 40 H 2.667201 13.146635 11.418665 10.271000 11.058522 41 H 4.585073 10.736514 8.980972 7.865109 8.942080 42 H 10.873265 4.576695 3.828176 4.524068 6.135251 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590577 2.205556 0.000000 39 H 8.304423 4.648919 2.447808 0.000000 40 H 6.525620 6.310323 4.944784 4.290253 0.000000 41 H 4.099292 4.782058 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459109 10.369267 8.874961 43 H 3.380085 6.114650 7.755313 9.875841 9.147313 41 42 43 41 H 0.000000 42 H 6.515688 0.000000 43 H 6.775986 1.779837 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): 0.3357448 0.0584791 0.0557241 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 2822.9051873887 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 = 2822.8699697162 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000060 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3009. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 2594 2464. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3009. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2279 2165. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000554 -0.000000151 -0.000000367 2 9 -0.000001624 0.000001479 0.000000673 3 9 0.000000208 -0.000000040 0.000000035 4 8 -0.000001087 0.000000010 -0.000000372 5 1 -0.000001145 0.000000344 -0.000000131 6 7 -0.000002052 -0.000000271 -0.000000892 7 7 -0.000001110 -0.000000326 -0.000000674 8 7 -0.000001076 -0.000000430 -0.000000727 9 7 0.000000548 -0.000000157 0.000000102 10 7 0.000003092 -0.000000310 0.000000871 11 6 -0.000001479 -0.000000261 -0.000000747 12 6 -0.000001689 -0.000000356 -0.000000994 13 6 -0.000000590 -0.000000508 -0.000000699 14 6 -0.000000542 -0.000000150 -0.000000225 15 6 -0.000000666 0.000000494 0.000000048 16 6 -0.000001167 0.000000702 0.000000207 17 6 -0.000001177 0.000001004 0.000000477 18 6 -0.000000684 0.000001138 0.000000690 19 6 -0.000000146 0.000000674 0.000000622 20 6 -0.000000193 0.000000411 0.000000210 21 6 -0.000000041 -0.000000114 -0.000000069 22 6 0.000000094 -0.000000074 -0.000000108 23 6 0.000000030 -0.000000141 -0.000000075 24 6 0.000000513 -0.000000175 0.000000011 25 6 0.000001116 -0.000000221 0.000000239 26 6 0.000001115 -0.000000250 0.000000177 27 6 0.000001652 -0.000000294 0.000000330 28 6 0.000002130 -0.000000249 0.000000554 29 6 0.000002117 -0.000000222 0.000000583 30 6 0.000001608 -0.000000167 0.000000462 31 6 0.000002696 -0.000000301 0.000000698 32 1 -0.000001666 -0.000000161 -0.000000737 33 1 -0.000001858 -0.000000393 -0.000001008 34 1 -0.000001486 0.000000749 0.000000090 35 1 -0.000000733 0.000001429 0.000000936 36 1 0.000000365 -0.000000132 0.000000010 37 1 -0.000000109 -0.000000192 -0.000000190 38 1 0.000000738 -0.000000303 0.000000004 39 1 0.000001641 -0.000000341 0.000000302 40 1 0.000002523 -0.000000184 0.000000767 41 1 0.000001593 -0.000000132 0.000000466 42 1 -0.000000225 -0.000000640 -0.000000621 43 1 -0.000000677 -0.000000787 -0.000000924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003092 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000025 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 20 118 DE= -2.50D-11 DEPred=-1.14D-11 R= 2.19D+00 Trust test= 2.19D+00 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 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00110 0.00504 0.00600 0.00733 0.01138 Eigenvalues --- 0.01207 0.01292 0.01539 0.01626 0.01842 Eigenvalues --- 0.01868 0.01894 0.01939 0.02078 0.02119 Eigenvalues --- 0.02121 0.02152 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02314 Eigenvalues --- 0.02325 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03798 0.04711 0.05380 Eigenvalues --- 0.05577 0.06460 0.06924 0.07035 0.07555 Eigenvalues --- 0.07873 0.08222 0.09307 0.12370 0.12845 Eigenvalues --- 0.15472 0.15769 0.15915 0.15973 0.15998 Eigenvalues --- 0.16002 0.16004 0.16017 0.16142 0.16156 Eigenvalues --- 0.16364 0.17404 0.19958 0.21664 0.22066 Eigenvalues --- 0.22650 0.23009 0.23562 0.23636 0.23687 Eigenvalues --- 0.23992 0.24421 0.24823 0.24893 0.24980 Eigenvalues --- 0.25314 0.25516 0.25859 0.26233 0.27041 Eigenvalues --- 0.28445 0.29747 0.32832 0.33780 0.34819 Eigenvalues --- 0.34908 0.35421 0.35508 0.35802 0.35868 Eigenvalues --- 0.35882 0.35930 0.35955 0.36111 0.36258 Eigenvalues --- 0.36373 0.36471 0.36995 0.38218 0.40816 Eigenvalues --- 0.41184 0.41456 0.42047 0.42549 0.42982 Eigenvalues --- 0.43760 0.44953 0.45281 0.46239 0.46455 Eigenvalues --- 0.46878 0.47259 0.47396 0.48128 0.50039 Eigenvalues --- 0.50522 0.52263 0.52307 0.52741 0.53379 Eigenvalues --- 0.53868 0.54574 0.54727 0.56960 0.57035 Eigenvalues --- 0.61100 0.67181 1.28812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.23584148D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10203229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 -0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 -0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 -0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00001 -0.00001 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 0.00000 0.00000 -0.77749 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 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0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93627 -0.00000 0.00000 -0.00000 -0.00000 -2.93627 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89022 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 0.00000 0.00000 -0.00000 -0.00000 0.09161 D46 -3.03115 0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97014 0.00000 0.00000 -0.00000 -0.00000 -1.97014 D48 1.19028 0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21914 0.00000 0.00000 -0.00000 -0.00000 2.21914 D50 -0.90362 0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 -0.00000 0.00000 -0.00000 -0.00000 0.04918 D56 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 -0.00000 -0.00000 -3.00152 D58 0.08644 -0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 0.00000 0.00000 0.06371 D62 -3.13765 0.00000 0.00000 0.00000 0.00000 -3.13765 D63 -3.10149 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0.00007 0.07817 D82 -3.06295 0.00000 0.00000 0.00007 0.00007 -3.06288 D83 -3.13840 -0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00894 0.00000 0.00000 0.00001 0.00001 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00001 0.00001 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00001 -0.00001 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.070716D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233468 5.334818 7.763214 2 9 0 -0.209881 7.357466 1.458846 3 9 0 3.035398 10.100011 4.839444 4 8 0 2.786674 5.893093 5.091416 5 1 0 1.841214 5.708170 5.039598 6 7 0 4.846986 6.242486 1.499958 7 7 0 4.806165 8.242546 2.548196 8 7 0 4.711675 7.233156 3.441762 9 7 0 1.918374 7.707937 8.768186 10 7 0 -0.159766 9.190522 15.909507 11 6 0 4.889053 7.595863 1.403998 12 6 0 4.725128 6.052916 2.797279 13 6 0 4.466993 7.506985 4.832559 14 6 0 2.978496 7.285974 5.179772 15 6 0 2.077015 8.054427 4.163793 16 6 0 1.283489 7.344931 3.263291 17 6 0 0.549887 8.050026 2.326601 18 6 0 0.525050 9.443466 2.307309 19 6 0 1.348624 10.127441 3.174049 20 6 0 2.124196 9.440051 4.058441 21 6 0 2.626817 7.812875 6.505994 22 6 0 2.252294 7.097361 7.625952 23 6 0 1.777275 5.495467 9.377436 24 6 0 1.657971 6.836585 9.749516 25 6 0 1.270648 7.320233 11.080424 26 6 0 1.068400 6.441366 12.147569 27 6 0 0.700316 6.918353 13.391495 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732244 9.179786 12.523067 30 6 0 1.099784 8.692671 11.283586 31 6 0 0.149371 8.788415 14.867563 32 1 0 4.989785 8.118155 0.467344 33 1 0 4.646969 5.111122 3.311736 34 1 0 1.269192 6.266407 3.229061 35 1 0 -0.182930 9.937139 1.649703 36 1 0 2.643808 8.886337 6.628801 37 1 0 1.608227 4.622607 9.985542 38 1 0 1.201766 5.377086 12.017795 39 1 0 0.545723 6.235934 14.214100 40 1 0 0.599877 10.240731 12.676265 41 1 0 1.258042 9.368505 10.456527 42 1 0 4.749553 8.536195 5.018571 43 1 0 5.061616 6.838365 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931460 4.221791 0.000000 5 H 2.776929 4.443979 4.555700 0.964768 0.000000 6 N 6.847095 5.178491 5.414288 4.155181 4.674314 7 N 6.501543 5.208720 3.440292 4.008272 4.628292 8 N 5.331055 5.307459 3.603093 2.867535 3.621907 9 N 2.596334 7.620942 4.733369 4.191211 4.231712 10 N 9.325027 14.566545 11.557792 11.686987 11.588167 11 C 7.252867 5.104798 4.637788 4.573452 5.105907 12 C 5.602191 5.277079 4.837830 3.007692 3.669306 13 C 4.277346 5.768661 2.961975 2.344169 3.189564 14 C 3.322085 4.900627 2.835113 1.408801 1.950007 15 C 4.514043 3.610039 2.357841 2.456719 2.515464 16 C 5.019195 2.342292 3.625453 2.776588 2.478973 17 C 6.305836 1.345320 4.085901 4.159301 3.809484 18 C 7.040353 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645536 4.170586 2.856519 2.964467 23 C 1.685121 8.373762 6.586203 4.421195 4.343520 24 C 2.555758 8.514423 6.054426 4.884879 4.846671 25 C 3.984066 9.734891 7.056298 6.340606 6.278205 26 C 4.669518 10.803797 8.406156 7.283019 7.187354 27 C 6.044476 11.975366 9.418765 8.619476 8.515889 28 C 6.747292 12.183396 9.274125 9.108668 9.022128 29 C 6.300291 11.252797 8.073995 8.381675 8.323715 30 C 4.995342 10.001175 6.874167 7.001872 6.960197 31 C 8.169613 13.489639 10.517253 10.531444 10.437391 32 H 8.280940 5.347733 5.182918 5.584500 6.052028 33 H 5.068598 5.662884 5.460776 2.690620 3.348767 34 H 4.728237 2.551809 4.517670 2.431148 1.979112 35 H 8.024671 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099953 2.197305 3.368007 3.642865 37 H 2.415970 9.137260 7.649908 5.191853 5.069032 38 H 4.378089 10.835408 8.786180 7.124109 7.015251 39 H 6.728628 12.826741 10.440966 9.400148 9.280534 40 H 7.132649 11.610315 8.207761 9.011880 8.966811 41 H 4.947326 9.335809 5.936810 6.572642 6.563631 42 H 4.910454 6.217477 2.327216 3.293051 4.056673 43 H 3.949814 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423717 1.438460 4.693081 12.121880 14 C 4.256894 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177074 2.852587 4.620137 12.010650 16 C 4.125923 3.704905 3.434648 5.553262 12.861414 17 C 4.734512 4.266389 4.385356 6.594225 13.649164 18 C 5.438494 4.452885 4.868294 6.833472 13.621775 19 C 5.489443 3.987369 4.445072 6.121518 12.858653 20 C 4.917707 3.302698 3.456259 5.022378 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845619 2.299156 7.750710 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378389 2.432346 5.372533 26 C 11.299950 10.457681 9.470557 3.707679 4.818551 27 C 12.611912 11.669988 10.732534 4.845832 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127150 10.815420 10.104224 4.203852 3.501967 30 C 10.759382 9.499837 8.756149 2.822592 4.820111 31 C 14.395910 13.181446 12.400903 6.441988 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630350 14.087230 34 H 3.973786 4.108392 3.581974 5.760326 13.091451 35 H 6.242831 5.345092 5.871981 7.749685 14.279355 36 H 6.176486 4.662788 4.143224 2.547911 9.699694 37 H 9.225980 8.868195 7.698533 3.331277 7.686678 38 H 11.165189 10.529761 9.450545 4.062801 5.616181 39 H 13.422009 12.580588 11.592795 5.805940 3.478751 40 H 12.606893 11.147349 10.546490 4.840099 3.483368 41 H 10.142615 8.740633 8.105197 2.458459 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560578 0.000000 16 C 4.064483 3.705583 3.552966 2.559184 1.394264 17 C 4.459352 4.652163 4.681714 3.823938 2.389019 18 C 4.824326 5.420014 5.066139 4.350312 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452870 3.134438 2.574346 1.390423 21 C 5.585263 4.610307 2.506033 1.469752 2.417961 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461001 10.047411 8.136052 7.274065 8.207311 27 C 12.716313 11.365980 9.369617 8.529810 9.398748 28 C 12.955046 11.788191 9.628093 8.811059 9.549138 29 C 11.975874 10.968655 8.711517 7.909245 8.541212 30 C 10.638035 9.598377 7.372903 6.539488 7.214831 31 C 14.323210 13.195161 10.999329 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075989 2.843494 3.317129 3.999214 34 H 4.266345 3.489342 3.786314 2.786846 2.173320 35 H 5.591686 6.363423 6.136612 5.429979 3.869444 36 H 5.831382 5.200070 2.907422 2.184688 2.662629 37 H 9.656446 7.964419 6.560900 5.662737 6.774210 38 H 11.453023 9.893874 8.174705 7.318415 8.343835 39 H 13.594581 12.159142 10.247207 9.414885 10.327655 40 H 12.347322 11.495645 9.162515 8.401538 8.912017 41 H 9.913363 9.037582 6.737332 5.927988 6.480434 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970433 4.253569 2.981752 22 C 4.475789 5.647024 6.064284 5.460535 4.269864 23 C 6.406802 7.599114 8.193989 7.753769 6.631124 24 C 6.516883 7.602629 7.966542 7.359497 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384471 26 C 8.932697 9.965343 10.302356 9.705139 8.691422 27 C 10.153944 11.123632 11.369525 10.729154 9.772016 28 C 10.391219 11.259809 11.335118 10.601963 9.725826 29 C 9.455899 10.260484 10.221261 9.417118 8.582259 30 C 8.134819 8.996830 9.025938 8.239240 7.335579 31 C 11.748575 12.569064 12.582933 11.830869 11.007347 32 H 4.706573 4.813957 5.007573 4.962010 4.780689 33 H 4.037976 5.137483 6.063687 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259832 8.457344 9.130674 8.761679 7.655359 38 H 8.973318 10.074165 10.549262 10.039885 8.983868 39 H 11.031518 12.025123 12.331276 11.733338 10.765471 40 H 9.872035 10.579094 10.399831 9.532344 8.788148 41 H 7.472493 8.266533 8.182460 7.322477 6.456845 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395574 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011411 4.719847 3.011787 2.500889 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397390 6.315799 5.202866 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092274 4.153502 3.783453 2.471842 1.397876 31 C 8.775264 7.728058 6.605685 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944955 11.274135 33 H 4.645834 5.319030 6.721279 7.304543 8.753984 34 H 3.869497 4.581444 6.217316 6.556874 7.921771 35 H 5.999228 7.050546 9.126265 8.866190 9.894421 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192236 4.832312 2.704944 2.735571 2.158525 39 H 8.138341 6.859894 5.045625 4.640085 3.394282 40 H 6.933629 6.173890 5.897971 4.612335 3.394989 41 H 4.460968 3.762816 4.053944 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901558 7.094180 43 H 2.826470 3.561695 5.291478 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434490 13.670141 13.854999 12.829427 11.508835 33 H 9.625365 10.974685 11.514452 10.804061 9.431883 34 H 8.922484 10.199202 10.576860 9.754724 8.413729 35 H 11.135144 12.155775 12.068022 10.938060 9.798252 36 H 6.238316 7.306446 7.293369 6.203431 4.908007 37 H 2.876397 4.206574 5.251149 5.289070 4.302192 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292273 9.440317 9.551290 8.536418 7.252290 43 H 7.806071 9.058905 9.422073 8.615478 7.289896 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961157 4.989877 3.570840 0.000000 35 H 13.271842 5.609248 7.027142 4.251741 0.000000 36 H 8.608658 6.637565 5.409975 4.506866 5.821173 37 H 6.581516 10.688774 7.349305 6.961829 10.046825 38 H 4.567919 12.460958 9.366730 8.833872 11.410907 39 H 2.664446 14.569343 11.702435 11.008880 13.118458 40 H 2.667201 13.146650 11.418680 10.270974 11.058482 41 H 4.585073 10.736529 8.980990 7.865075 8.942029 42 H 10.873267 4.576695 3.828176 4.524068 6.135251 43 H 10.797531 5.146774 2.781331 4.432927 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590568 2.205562 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525631 6.310315 4.944784 4.290253 0.000000 41 H 4.099307 4.782051 4.286275 4.943659 2.474105 42 H 2.673874 7.060800 8.459072 10.369240 8.874995 43 H 3.380084 6.114652 7.755266 9.875807 9.147349 41 42 43 41 H 0.000000 42 H 6.515731 0.000000 43 H 6.776032 1.779838 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): 0.3357450 0.0584791 0.0557241 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 2822.9051994148 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 = 2822.8699817417 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000058 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 935. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2678 1726. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 935. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1756 1259. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 Conv=0.94D-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 -0.000000473 -0.000000161 -0.000000268 2 9 -0.000001634 0.000001454 0.000000665 3 9 0.000000320 0.000000010 0.000000118 4 8 -0.000001110 0.000000015 -0.000000395 5 1 -0.000001163 0.000000321 -0.000000130 6 7 -0.000001994 -0.000000246 -0.000000907 7 7 -0.000000994 -0.000000353 -0.000000671 8 7 -0.000001131 -0.000000404 -0.000000764 9 7 0.000000571 -0.000000155 0.000000078 10 7 0.000003098 -0.000000316 0.000000851 11 6 -0.000001592 -0.000000255 -0.000000768 12 6 -0.000001665 -0.000000379 -0.000000968 13 6 -0.000000623 -0.000000515 -0.000000691 14 6 -0.000000582 0.000000003 -0.000000329 15 6 -0.000000634 0.000000282 0.000000079 16 6 -0.000001085 0.000000747 0.000000261 17 6 -0.000001146 0.000001136 0.000000508 18 6 -0.000000708 0.000001094 0.000000700 19 6 -0.000000263 0.000000775 0.000000477 20 6 -0.000000269 0.000000262 0.000000203 21 6 -0.000000068 -0.000000085 -0.000000055 22 6 0.000000001 -0.000000089 -0.000000078 23 6 -0.000000011 -0.000000175 -0.000000146 24 6 0.000000618 -0.000000183 0.000000020 25 6 0.000001082 -0.000000226 0.000000226 26 6 0.000001107 -0.000000280 0.000000186 27 6 0.000001608 -0.000000330 0.000000326 28 6 0.000002123 -0.000000245 0.000000589 29 6 0.000002158 -0.000000192 0.000000588 30 6 0.000001620 -0.000000144 0.000000438 31 6 0.000002694 -0.000000294 0.000000715 32 1 -0.000001666 -0.000000163 -0.000000734 33 1 -0.000001848 -0.000000388 -0.000001017 34 1 -0.000001481 0.000000747 0.000000104 35 1 -0.000000692 0.000001408 0.000000970 36 1 0.000000345 -0.000000139 0.000000014 37 1 -0.000000113 -0.000000171 -0.000000214 38 1 0.000000702 -0.000000285 0.000000013 39 1 0.000001627 -0.000000344 0.000000292 40 1 0.000002541 -0.000000171 0.000000770 41 1 0.000001622 -0.000000131 0.000000482 42 1 -0.000000227 -0.000000644 -0.000000625 43 1 -0.000000664 -0.000000788 -0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003098 RMS 0.000000888 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 0.000000022 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 20 119 DE= 2.96D-11 DEPred=-1.07D-11 R=-2.76D+00 Trust test=-2.76D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.00384051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 -0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 -0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 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0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 -0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77749 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 -0.00000 0.00000 -0.00000 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0.00000 -0.00006 -0.00006 0.06706 D81 0.07817 -0.00000 0.00000 -0.00006 -0.00006 0.07810 D82 -3.06288 -0.00000 0.00000 -0.00006 -0.00006 -3.06294 D83 -3.13840 0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00001 -0.00001 0.00894 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00001 -0.00001 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14052 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00001 0.00001 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.014563D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233490 5.334818 7.763218 2 9 0 -0.209881 7.357437 1.458848 3 9 0 3.035376 10.100014 4.839440 4 8 0 2.786687 5.893094 5.091418 5 1 0 1.841228 5.708164 5.039603 6 7 0 4.846993 6.242499 1.499958 7 7 0 4.806156 8.242560 2.548193 8 7 0 4.711676 7.233171 3.441761 9 7 0 1.918375 7.707936 8.768187 10 7 0 -0.159770 9.190525 15.909505 11 6 0 4.889047 7.595876 1.403996 12 6 0 4.725138 6.052930 2.797279 13 6 0 4.466993 7.507000 4.832557 14 6 0 2.978498 7.285977 5.179772 15 6 0 2.077010 8.054421 4.163792 16 6 0 1.283489 7.344917 3.263292 17 6 0 0.549881 8.050005 2.326601 18 6 0 0.525033 9.443444 2.307307 19 6 0 1.348601 10.127427 3.174046 20 6 0 2.124179 9.440045 4.058438 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252300 7.097362 7.625954 23 6 0 1.777294 5.495466 9.377440 24 6 0 1.657978 6.836583 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068337 6.441360 12.147554 27 6 0 0.700251 6.918349 13.391479 28 6 0 0.530012 8.292026 13.583791 29 6 0 0.732309 9.179792 12.523082 30 6 0 1.099850 8.692676 11.283602 31 6 0 0.149368 8.788418 14.867561 32 1 0 4.989774 8.118168 0.467341 33 1 0 4.646988 5.111135 3.311737 34 1 0 1.269201 6.266392 3.229064 35 1 0 -0.182951 9.937111 1.649701 36 1 0 2.643797 8.886339 6.628800 37 1 0 1.608258 4.622605 9.985547 38 1 0 1.201648 5.377075 12.017768 39 1 0 0.545605 6.235926 14.214071 40 1 0 0.599992 10.240741 12.676293 41 1 0 1.258158 9.368514 10.456556 42 1 0 4.749544 8.536211 5.018568 43 1 0 5.061622 6.838385 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057347 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443981 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414288 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008271 4.628293 8 N 5.331055 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325029 14.566544 11.557787 11.686987 11.588166 11 C 7.252866 5.104795 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669308 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019197 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370549 4.865592 4.822124 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645538 4.170585 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054425 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669520 10.803771 8.406159 7.283019 7.187342 27 C 6.044477 11.975342 9.418766 8.619476 8.515879 28 C 6.747294 12.183396 9.274122 9.108669 9.022126 29 C 6.300292 11.252821 8.073988 8.381676 8.323723 30 C 4.995343 10.001203 6.874160 7.001873 6.960207 31 C 8.169615 13.489639 10.517249 10.531445 10.437390 32 H 8.280940 5.347730 5.182918 5.584500 6.052029 33 H 5.068599 5.662884 5.460776 2.690622 3.348769 34 H 4.728239 2.551809 4.517670 2.431148 1.979113 35 H 8.024674 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368008 3.642864 37 H 2.415969 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835360 8.786187 7.124110 7.015231 39 H 6.728629 12.826701 10.440969 9.400148 9.280519 40 H 7.132650 11.610357 8.207750 9.011881 8.966825 41 H 4.947327 9.335862 5.936799 6.572644 6.563650 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033138 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441607 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852586 4.620137 12.010648 16 C 4.125922 3.704904 3.434647 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594225 13.649163 18 C 5.438492 4.452883 4.868293 6.833473 13.621773 19 C 5.489442 3.987367 4.445072 6.121519 12.858650 20 C 4.917706 3.302697 3.456259 5.022378 12.071721 21 C 5.696988 4.538540 3.751297 2.372850 9.903988 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487393 7.959846 6.845619 2.299155 7.750713 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299959 10.457692 9.470571 3.707681 4.818551 27 C 12.611919 11.669997 10.732545 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127143 10.815408 10.104212 4.203850 3.501968 30 C 10.759375 9.499825 8.756136 2.822589 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087232 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242829 5.345089 5.871980 7.749686 14.279353 36 H 6.176486 4.662789 4.143224 2.547910 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686683 38 H 11.165206 10.529783 9.450571 4.062805 5.616180 39 H 13.422021 12.580603 11.592813 5.805942 3.478751 40 H 12.606880 11.147329 10.546469 4.840096 3.483368 41 H 10.142601 8.740609 8.105173 2.458453 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964196 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459349 4.652163 4.681713 3.823938 2.389019 18 C 4.824324 5.420013 5.066138 4.350311 2.790081 19 C 4.698572 5.305137 4.397916 3.841007 2.409882 20 C 4.253412 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558661 3.596283 23 C 8.813089 7.231809 5.651257 4.719029 5.815514 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063666 7.020493 6.142932 7.002075 26 C 11.461010 10.047423 8.136069 7.274069 8.207303 27 C 12.716320 11.365990 9.369631 8.529812 9.398740 28 C 12.955045 11.788192 9.628092 8.811058 9.549137 29 C 11.975865 10.968646 8.711502 7.909242 8.541218 30 C 10.638026 9.598367 7.372886 6.539485 7.214839 31 C 14.323208 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075988 2.843494 3.317130 3.999215 34 H 4.266343 3.489341 3.786314 2.786846 2.173320 35 H 5.591683 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662629 37 H 9.656445 7.964419 6.560899 5.662737 6.774210 38 H 11.453040 9.893896 8.174736 7.318421 8.343822 39 H 13.594593 12.159158 10.247229 9.414889 10.327644 40 H 12.347306 11.495630 9.162490 8.401532 8.912028 41 H 9.913346 9.037564 6.737300 5.927982 6.480449 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475790 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193989 7.753769 6.631124 24 C 6.516883 7.602629 7.966542 7.359497 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384470 26 C 8.932682 9.965322 10.302336 9.705126 8.691415 27 C 10.153930 11.123613 11.369506 10.729142 9.772009 28 C 10.391219 11.259808 11.335117 10.601961 9.725824 29 C 9.455913 10.260503 10.221279 9.417129 8.582263 30 C 8.134836 8.996852 9.025959 8.239253 7.335584 31 C 11.748574 12.569063 12.582932 11.830867 11.007344 32 H 4.706571 4.813953 5.007569 4.962007 4.780688 33 H 4.037976 5.137483 6.063687 6.005123 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973290 10.074128 10.549228 10.039863 8.983858 39 H 11.031495 12.025092 12.331246 11.733318 10.765461 40 H 9.872059 10.579128 10.399864 9.532363 8.788155 41 H 7.472525 8.266576 8.182502 7.322505 6.456858 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011415 4.719849 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202869 4.253500 2.785637 29 C 6.454685 5.534326 4.955937 3.747019 2.414340 30 C 5.092269 4.153500 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319031 6.721280 7.304545 8.753985 34 H 3.869497 4.581445 6.217316 6.556873 7.921770 35 H 5.999229 7.050548 9.126265 8.866190 9.894421 36 H 1.080597 2.085192 4.450154 3.861634 4.914792 37 H 4.829346 3.479496 1.077151 2.227080 2.930858 38 H 6.192244 4.832317 2.704943 2.735573 2.158525 39 H 8.138345 6.859896 5.045625 4.640086 3.394282 40 H 6.933622 6.173887 5.897974 4.612335 3.394990 41 H 4.460960 3.762812 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482146 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434497 13.670147 13.854998 12.829418 11.508826 33 H 9.625378 10.974695 11.514453 10.804053 9.431874 34 H 8.922467 10.199188 10.576860 9.754739 8.413746 35 H 11.135120 12.155753 12.068021 10.938083 9.798278 36 H 6.238320 7.306448 7.293366 6.203424 4.908000 37 H 2.876397 4.206577 5.251154 5.289077 4.302198 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292293 9.440333 9.551289 8.536399 7.252268 43 H 7.806095 9.058926 9.422073 8.615458 7.289873 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933989 4.153353 0.000000 34 H 11.961156 4.989875 3.570840 0.000000 35 H 13.271841 5.609244 7.027142 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506865 5.821173 37 H 6.581521 10.688773 7.349305 6.961829 10.046827 38 H 4.567918 12.460973 9.366753 8.833842 11.410866 39 H 2.664446 14.569354 11.702452 11.008856 13.118421 40 H 2.667201 13.146635 11.418666 10.270999 11.058523 41 H 4.585073 10.736514 8.980973 7.865108 8.942080 42 H 10.873265 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590577 2.205556 0.000000 39 H 8.304423 4.648919 2.447808 0.000000 40 H 6.525620 6.310323 4.944784 4.290253 0.000000 41 H 4.099293 4.782057 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459108 10.369266 8.874962 43 H 3.380085 6.114650 7.755311 9.875839 9.147314 41 42 43 41 H 0.000000 42 H 6.515689 0.000000 43 H 6.775987 1.779837 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): 0.3357449 0.0584791 0.0557241 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 2822.9052012283 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 = 2822.8699835543 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2845. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2051 648. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2845. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1691 219. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000580 -0.000000135 -0.000000354 2 9 -0.000001624 0.000001468 0.000000659 3 9 0.000000198 -0.000000052 0.000000019 4 8 -0.000001089 -0.000000014 -0.000000370 5 1 -0.000001138 0.000000347 -0.000000130 6 7 -0.000002041 -0.000000257 -0.000000922 7 7 -0.000001118 -0.000000348 -0.000000684 8 7 -0.000001076 -0.000000453 -0.000000747 9 7 0.000000555 -0.000000151 0.000000077 10 7 0.000003100 -0.000000307 0.000000873 11 6 -0.000001475 -0.000000234 -0.000000770 12 6 -0.000001699 -0.000000343 -0.000000934 13 6 -0.000000602 -0.000000521 -0.000000667 14 6 -0.000000559 -0.000000100 -0.000000232 15 6 -0.000000642 0.000000441 0.000000077 16 6 -0.000001162 0.000000724 0.000000192 17 6 -0.000001177 0.000001013 0.000000490 18 6 -0.000000681 0.000001136 0.000000693 19 6 -0.000000152 0.000000680 0.000000620 20 6 -0.000000180 0.000000437 0.000000219 21 6 -0.000000034 -0.000000128 -0.000000105 22 6 0.000000104 -0.000000089 -0.000000080 23 6 0.000000058 -0.000000144 -0.000000110 24 6 0.000000493 -0.000000177 0.000000053 25 6 0.000001114 -0.000000206 0.000000230 26 6 0.000001119 -0.000000258 0.000000164 27 6 0.000001645 -0.000000278 0.000000346 28 6 0.000002142 -0.000000261 0.000000539 29 6 0.000002115 -0.000000213 0.000000599 30 6 0.000001612 -0.000000183 0.000000452 31 6 0.000002679 -0.000000305 0.000000697 32 1 -0.000001664 -0.000000163 -0.000000744 33 1 -0.000001862 -0.000000392 -0.000001002 34 1 -0.000001494 0.000000746 0.000000096 35 1 -0.000000740 0.000001428 0.000000938 36 1 0.000000360 -0.000000125 0.000000017 37 1 -0.000000109 -0.000000197 -0.000000190 38 1 0.000000736 -0.000000304 0.000000004 39 1 0.000001642 -0.000000342 0.000000299 40 1 0.000002524 -0.000000185 0.000000765 41 1 0.000001593 -0.000000129 0.000000468 42 1 -0.000000219 -0.000000638 -0.000000623 43 1 -0.000000673 -0.000000786 -0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003100 RMS 0.000000888 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 0.000000023 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 120 DE= -5.00D-12 DEPred=-1.01D-11 R= 4.93D-01 Trust test= 4.93D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.09832837D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 -0.00000 0.00000 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0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00001 0.00001 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07508 0.00000 0.00000 0.00006 0.00006 -3.07503 D80 0.06706 0.00000 0.00000 0.00006 0.00006 0.06711 D81 0.07810 0.00000 0.00000 0.00006 0.00006 0.07816 D82 -3.06294 0.00000 0.00000 0.00006 0.00006 -3.06288 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00894 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00001 0.00001 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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=-9.202342D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233470 5.334818 7.763214 2 9 0 -0.209880 7.357465 1.458845 3 9 0 3.035396 10.100012 4.839444 4 8 0 2.786675 5.893093 5.091416 5 1 0 1.841214 5.708171 5.039599 6 7 0 4.846986 6.242486 1.499958 7 7 0 4.806165 8.242546 2.548196 8 7 0 4.711675 7.233156 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159766 9.190521 15.909508 11 6 0 4.889053 7.595862 1.403998 12 6 0 4.725127 6.052916 2.797279 13 6 0 4.466993 7.506986 4.832559 14 6 0 2.978496 7.285975 5.179772 15 6 0 2.077014 8.054428 4.163792 16 6 0 1.283489 7.344930 3.263291 17 6 0 0.549887 8.050026 2.326600 18 6 0 0.525050 9.443465 2.307308 19 6 0 1.348623 10.127440 3.174048 20 6 0 2.124195 9.440051 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252294 7.097362 7.625952 23 6 0 1.777278 5.495468 9.377436 24 6 0 1.657971 6.836585 9.749516 25 6 0 1.270648 7.320233 11.080424 26 6 0 1.068397 6.441365 12.147568 27 6 0 0.700313 6.918352 13.391494 28 6 0 0.530013 8.292024 13.583792 29 6 0 0.732247 9.179786 12.523068 30 6 0 1.099788 8.692672 11.283587 31 6 0 0.149371 8.788415 14.867563 32 1 0 4.989786 8.118154 0.467343 33 1 0 4.646969 5.111122 3.311737 34 1 0 1.269193 6.266406 3.229061 35 1 0 -0.182930 9.937138 1.649702 36 1 0 2.643806 8.886337 6.628801 37 1 0 1.608231 4.622607 9.985542 38 1 0 1.201760 5.377085 12.017794 39 1 0 0.545717 6.235933 14.214099 40 1 0 0.599883 10.240731 12.676267 41 1 0 1.258048 9.368506 10.456529 42 1 0 4.749552 8.536196 5.018570 43 1 0 5.061616 6.838367 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784997 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847094 5.178490 5.414289 4.155181 4.674314 7 N 6.501543 5.208720 3.440293 4.008271 4.628292 8 N 5.331054 5.307459 3.603094 2.867535 3.621907 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325027 14.566545 11.557792 11.686986 11.588166 11 C 7.252866 5.104798 4.637790 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007691 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322085 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019195 2.342292 3.625454 2.776588 2.478974 17 C 6.305836 1.345320 4.085901 4.159300 3.809485 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421194 4.343519 24 C 2.555758 8.514424 6.054426 4.884879 4.846670 25 C 3.984066 9.734892 7.056298 6.340605 6.278204 26 C 4.669519 10.803797 8.406156 7.283019 7.187353 27 C 6.044476 11.975366 9.418765 8.619476 8.515888 28 C 6.747293 12.183397 9.274125 9.108668 9.022127 29 C 6.300291 11.252799 8.073995 8.381675 8.323715 30 C 4.995342 10.001178 6.874167 7.001872 6.960197 31 C 8.169613 13.489640 10.517253 10.531444 10.437390 32 H 8.280940 5.347733 5.182920 5.584500 6.052029 33 H 5.068596 5.662883 5.460776 2.690620 3.348767 34 H 4.728237 2.551809 4.517670 2.431148 1.979112 35 H 8.024672 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649909 5.191853 5.069032 38 H 4.378089 10.835406 8.786181 7.124109 7.015249 39 H 6.728628 12.826740 10.440966 9.400147 9.280533 40 H 7.132649 11.610318 8.207760 9.011880 8.966811 41 H 4.947326 9.335813 5.936810 6.572642 6.563632 42 H 4.910454 6.217477 2.327217 3.293051 4.056673 43 H 3.949814 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285790 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441610 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256894 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177075 2.852587 4.620137 12.010650 16 C 4.125922 3.704905 3.434648 5.553263 12.861415 17 C 4.734511 4.266388 4.385355 6.594225 13.649165 18 C 5.438493 4.452884 4.868293 6.833473 13.621777 19 C 5.489443 3.987369 4.445072 6.121519 12.858654 20 C 4.917707 3.302699 3.456259 5.022379 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487391 7.959845 6.845618 2.299156 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378389 2.432346 5.372533 26 C 11.299950 10.457682 9.470558 3.707679 4.818551 27 C 12.611912 11.669989 10.732535 4.845832 3.498983 28 C 12.994456 11.835215 11.021264 5.045667 2.586899 29 C 12.127150 10.815420 10.104224 4.203852 3.501967 30 C 10.759382 9.499837 8.756148 2.822592 4.820111 31 C 14.395909 13.181446 12.400903 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313439 33 H 2.145351 3.227097 2.126999 6.630349 14.087229 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242830 5.345091 5.871981 7.749686 14.279357 36 H 6.176486 4.662789 4.143224 2.547911 9.699694 37 H 9.225978 8.868194 7.698532 3.331277 7.686678 38 H 11.165189 10.529762 9.450546 4.062801 5.616180 39 H 13.422009 12.580589 11.592795 5.805941 3.478751 40 H 12.606892 11.147349 10.546489 4.840099 3.483368 41 H 10.142614 8.740632 8.105196 2.458458 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964199 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560578 0.000000 16 C 4.064483 3.705583 3.552965 2.559184 1.394264 17 C 4.459352 4.652163 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698575 5.305137 4.397916 3.841008 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231807 5.651256 4.719029 5.815514 24 C 8.981317 7.639056 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461002 10.047411 8.136053 7.274066 8.207311 27 C 12.716313 11.365980 9.369618 8.529810 9.398747 28 C 12.955047 11.788191 9.628093 8.811059 9.549139 29 C 11.975874 10.968654 8.711516 7.909245 8.541213 30 C 10.638035 9.598376 7.372902 6.539488 7.214832 31 C 14.323210 13.195161 10.999329 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266345 3.489341 3.786314 2.786846 2.173320 35 H 5.591686 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656445 7.964418 6.560900 5.662737 6.774210 38 H 11.453024 9.893875 8.174706 7.318415 8.343834 39 H 13.594582 12.159142 10.247208 9.414886 10.327655 40 H 12.347322 11.495644 9.162514 8.401537 8.912018 41 H 9.913363 9.037581 6.737330 5.927988 6.480435 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817183 8.813712 9.057130 8.390308 7.384472 26 C 8.932697 9.965342 10.302357 9.705140 8.691422 27 C 10.153944 11.123632 11.369525 10.729155 9.772016 28 C 10.391220 11.259810 11.335119 10.601964 9.725827 29 C 9.455900 10.260486 10.221263 9.417120 8.582260 30 C 8.134820 8.996833 9.025941 8.239242 7.335580 31 C 11.748575 12.569065 12.582935 11.830871 11.007348 32 H 4.706573 4.813957 5.007573 4.962010 4.780690 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892706 2.680177 37 H 7.259833 8.457345 9.130676 8.761681 7.655359 38 H 8.973317 10.074164 10.549262 10.039885 8.983868 39 H 11.031518 12.025123 12.331276 11.733338 10.765471 40 H 9.872037 10.579097 10.399834 9.532346 8.788149 41 H 7.472495 8.266536 8.182463 7.322480 6.456846 42 H 4.063707 5.012011 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103747 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500890 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397390 6.315799 5.202866 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092274 4.153502 3.783453 2.471842 1.397876 31 C 8.775264 7.728058 6.605685 5.681542 4.213698 32 H 6.491696 7.731853 9.827942 9.944956 11.274136 33 H 4.645834 5.319029 6.721277 7.304542 8.753983 34 H 3.869497 4.581444 6.217316 6.556874 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894423 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192237 4.832313 2.704944 2.735571 2.158525 39 H 8.138341 6.859894 5.045625 4.640085 3.394282 40 H 6.933629 6.173890 5.897971 4.612335 3.394989 41 H 4.460968 3.762816 4.053944 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434491 13.670142 13.855000 12.829427 11.508835 33 H 9.625364 10.974684 11.514451 10.804060 9.431882 34 H 8.922483 10.199201 10.576860 9.754725 8.413730 35 H 11.135145 12.155776 12.068024 10.938063 9.798255 36 H 6.238316 7.306446 7.293369 6.203431 4.908007 37 H 2.876397 4.206575 5.251149 5.289071 4.302193 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292275 9.440318 9.551290 8.536418 7.252289 43 H 7.806071 9.058906 9.422072 8.615476 7.289894 31 32 33 34 35 31 C 0.000000 32 H 15.206749 0.000000 33 H 12.933986 4.153353 0.000000 34 H 11.961157 4.989877 3.570839 0.000000 35 H 13.271845 5.609248 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821173 37 H 6.581516 10.688773 7.349303 6.961829 10.046827 38 H 4.567918 12.460959 9.366730 8.833870 11.410906 39 H 2.664446 14.569344 11.702434 11.008878 13.118457 40 H 2.667201 13.146650 11.418679 10.270976 11.058486 41 H 4.585073 10.736530 8.980989 7.865077 8.942034 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590568 2.205562 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525630 6.310316 4.944784 4.290253 0.000000 41 H 4.099306 4.782051 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459074 10.369242 8.874994 43 H 3.380085 6.114650 7.755268 9.875808 9.147347 41 42 43 41 H 0.000000 42 H 6.515729 0.000000 43 H 6.776029 1.779837 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): 0.3357451 0.0584791 0.0557241 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 2822.9051764343 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 = 2822.8699587612 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2160. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2909 548. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2798 1286. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000440 -0.000000119 -0.000000235 2 9 -0.000001643 0.000001438 0.000000641 3 9 0.000000293 -0.000000030 0.000000088 4 8 -0.000001082 0.000000037 -0.000000395 5 1 -0.000001185 0.000000322 -0.000000142 6 7 -0.000001949 -0.000000225 -0.000000938 7 7 -0.000000940 -0.000000361 -0.000000667 8 7 -0.000001140 -0.000000408 -0.000000793 9 7 0.000000587 -0.000000135 0.000000089 10 7 0.000003109 -0.000000321 0.000000842 11 6 -0.000001662 -0.000000252 -0.000000784 12 6 -0.000001676 -0.000000370 -0.000000902 13 6 -0.000000639 -0.000000514 -0.000000670 14 6 -0.000000629 -0.000000028 -0.000000305 15 6 -0.000000618 0.000000288 0.000000084 16 6 -0.000001085 0.000000747 0.000000251 17 6 -0.000001133 0.000001171 0.000000542 18 6 -0.000000708 0.000001074 0.000000693 19 6 -0.000000284 0.000000767 0.000000464 20 6 -0.000000210 0.000000283 0.000000254 21 6 -0.000000047 -0.000000084 -0.000000105 22 6 -0.000000021 -0.000000142 -0.000000089 23 6 -0.000000045 -0.000000195 -0.000000176 24 6 0.000000624 -0.000000174 0.000000054 25 6 0.000001089 -0.000000208 0.000000215 26 6 0.000001106 -0.000000280 0.000000185 27 6 0.000001610 -0.000000312 0.000000329 28 6 0.000002138 -0.000000264 0.000000566 29 6 0.000002152 -0.000000193 0.000000606 30 6 0.000001623 -0.000000165 0.000000424 31 6 0.000002669 -0.000000280 0.000000739 32 1 -0.000001662 -0.000000164 -0.000000742 33 1 -0.000001848 -0.000000395 -0.000001016 34 1 -0.000001491 0.000000743 0.000000094 35 1 -0.000000697 0.000001414 0.000000970 36 1 0.000000346 -0.000000127 0.000000022 37 1 -0.000000115 -0.000000179 -0.000000210 38 1 0.000000705 -0.000000292 0.000000009 39 1 0.000001627 -0.000000347 0.000000296 40 1 0.000002540 -0.000000169 0.000000770 41 1 0.000001621 -0.000000126 0.000000480 42 1 -0.000000228 -0.000000631 -0.000000624 43 1 -0.000000661 -0.000000796 -0.000000915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003109 RMS 0.000000888 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 0.000000023 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 121 DE= -2.96D-11 DEPred=-9.20D-12 R= 3.21D+00 Trust test= 3.21D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.02304837D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 -0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 0.00000 0.00000 -2.93627 D33 -2.99295 -0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 -0.00000 0.00000 0.00000 0.00000 -0.89023 D37 -2.98596 0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 -0.00000 0.00000 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D63 -3.10149 0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00001 -0.00001 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07503 -0.00000 0.00000 -0.00006 -0.00006 -3.07508 D80 0.06711 -0.00000 0.00000 -0.00006 -0.00006 0.06706 D81 0.07816 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-0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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 0.000034 0.000004 NO Predicted change in Energy=-8.566220D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233490 5.334818 7.763218 2 9 0 -0.209882 7.357438 1.458848 3 9 0 3.035377 10.100014 4.839441 4 8 0 2.786687 5.893094 5.091418 5 1 0 1.841227 5.708164 5.039603 6 7 0 4.846992 6.242499 1.499958 7 7 0 4.806156 8.242560 2.548193 8 7 0 4.711676 7.233170 3.441761 9 7 0 1.918375 7.707936 8.768187 10 7 0 -0.159770 9.190525 15.909505 11 6 0 4.889047 7.595876 1.403996 12 6 0 4.725137 6.052929 2.797279 13 6 0 4.466993 7.506999 4.832557 14 6 0 2.978498 7.285977 5.179772 15 6 0 2.077010 8.054421 4.163792 16 6 0 1.283489 7.344917 3.263292 17 6 0 0.549881 8.050006 2.326601 18 6 0 0.525033 9.443445 2.307307 19 6 0 1.348602 10.127427 3.174046 20 6 0 2.124179 9.440045 4.058438 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252300 7.097362 7.625953 23 6 0 1.777293 5.495466 9.377440 24 6 0 1.657978 6.836583 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068339 6.441360 12.147554 27 6 0 0.700253 6.918349 13.391479 28 6 0 0.530012 8.292026 13.583791 29 6 0 0.732307 9.179792 12.523082 30 6 0 1.099848 8.692676 11.283602 31 6 0 0.149368 8.788418 14.867561 32 1 0 4.989775 8.118168 0.467341 33 1 0 4.646988 5.111135 3.311737 34 1 0 1.269201 6.266393 3.229064 35 1 0 -0.182951 9.937112 1.649701 36 1 0 2.643797 8.886339 6.628800 37 1 0 1.608257 4.622605 9.985547 38 1 0 1.201652 5.377076 12.017769 39 1 0 0.545609 6.235926 14.214072 40 1 0 0.599988 10.240741 12.676292 41 1 0 1.258154 9.368514 10.456555 42 1 0 4.749544 8.536211 5.018568 43 1 0 5.061621 6.838385 5.451945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414288 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008271 4.628293 8 N 5.331055 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325028 14.566544 11.557788 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669308 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019197 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370549 4.865592 4.822124 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170585 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054425 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803772 8.406159 7.283019 7.187343 27 C 6.044477 11.975343 9.418766 8.619476 8.515879 28 C 6.747294 12.183396 9.274122 9.108669 9.022126 29 C 6.300292 11.252820 8.073988 8.381676 8.323723 30 C 4.995343 10.001202 6.874160 7.001873 6.960206 31 C 8.169615 13.489639 10.517249 10.531445 10.437390 32 H 8.280940 5.347730 5.182918 5.584500 6.052029 33 H 5.068599 5.662884 5.460776 2.690621 3.348769 34 H 4.728239 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368008 3.642864 37 H 2.415969 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835362 8.786187 7.124110 7.015231 39 H 6.728629 12.826702 10.440969 9.400148 9.280519 40 H 7.132650 11.610356 8.207750 9.011881 8.966824 41 H 4.947327 9.335860 5.936799 6.572644 6.563650 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033138 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441607 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852586 4.620137 12.010648 16 C 4.125922 3.704904 3.434647 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594225 13.649163 18 C 5.438492 4.452883 4.868293 6.833473 13.621773 19 C 5.489442 3.987367 4.445072 6.121519 12.858650 20 C 4.917706 3.302697 3.456259 5.022378 12.071721 21 C 5.696988 4.538540 3.751297 2.372850 9.903988 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487393 7.959846 6.845619 2.299155 7.750713 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299959 10.457692 9.470570 3.707681 4.818551 27 C 12.611919 11.669997 10.732545 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127143 10.815408 10.104212 4.203850 3.501968 30 C 10.759375 9.499825 8.756137 2.822589 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087232 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242829 5.345090 5.871980 7.749686 14.279353 36 H 6.176486 4.662788 4.143224 2.547910 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686683 38 H 11.165206 10.529782 9.450570 4.062805 5.616180 39 H 13.422021 12.580603 11.592812 5.805942 3.478751 40 H 12.606880 11.147330 10.546470 4.840096 3.483368 41 H 10.142601 8.740610 8.105173 2.458454 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964196 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459349 4.652163 4.681713 3.823938 2.389019 18 C 4.824324 5.420013 5.066138 4.350311 2.790081 19 C 4.698572 5.305137 4.397916 3.841007 2.409882 20 C 4.253412 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558661 3.596283 23 C 8.813089 7.231809 5.651257 4.719029 5.815514 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063666 7.020493 6.142932 7.002074 26 C 11.461010 10.047422 8.136068 7.274068 8.207304 27 C 12.716319 11.365990 9.369631 8.529812 9.398740 28 C 12.955045 11.788192 9.628092 8.811058 9.549137 29 C 11.975865 10.968647 8.711503 7.909242 8.541218 30 C 10.638026 9.598367 7.372887 6.539485 7.214839 31 C 14.323208 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075988 2.843494 3.317130 3.999215 34 H 4.266343 3.489341 3.786314 2.786846 2.173320 35 H 5.591683 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662629 37 H 9.656445 7.964419 6.560899 5.662737 6.774210 38 H 11.453040 9.893895 8.174735 7.318421 8.343823 39 H 13.594593 12.159157 10.247228 9.414889 10.327644 40 H 12.347307 11.495630 9.162491 8.401533 8.912027 41 H 9.913346 9.037565 6.737301 5.927982 6.480449 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475790 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193989 7.753769 6.631124 24 C 6.516883 7.602629 7.966542 7.359497 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384470 26 C 8.932682 9.965322 10.302337 9.705127 8.691415 27 C 10.153930 11.123614 11.369507 10.729142 9.772009 28 C 10.391219 11.259808 11.335117 10.601961 9.725824 29 C 9.455912 10.260502 10.221278 9.417128 8.582262 30 C 8.134835 8.996852 9.025958 8.239253 7.335584 31 C 11.748574 12.569063 12.582931 11.830867 11.007344 32 H 4.706571 4.813954 5.007569 4.962007 4.780688 33 H 4.037976 5.137483 6.063687 6.005123 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259832 8.457345 9.130676 8.761680 7.655359 38 H 8.973291 10.074129 10.549229 10.039864 8.983858 39 H 11.031496 12.025093 12.331247 11.733318 10.765461 40 H 9.872058 10.579127 10.399862 9.532363 8.788155 41 H 7.472524 8.266574 8.182501 7.322504 6.456857 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011415 4.719849 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202868 4.253500 2.785637 29 C 6.454685 5.534326 4.955937 3.747019 2.414340 30 C 5.092269 4.153500 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319031 6.721280 7.304545 8.753985 34 H 3.869497 4.581445 6.217316 6.556873 7.921770 35 H 5.999228 7.050548 9.126265 8.866190 9.894421 36 H 1.080597 2.085192 4.450154 3.861634 4.914792 37 H 4.829347 3.479496 1.077151 2.227080 2.930858 38 H 6.192244 4.832317 2.704943 2.735573 2.158525 39 H 8.138345 6.859896 5.045625 4.640086 3.394282 40 H 6.933623 6.173887 5.897974 4.612335 3.394990 41 H 4.460960 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291479 5.482146 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434497 13.670147 13.854998 12.829418 11.508826 33 H 9.625377 10.974695 11.514453 10.804053 9.431875 34 H 8.922468 10.199188 10.576860 9.754738 8.413745 35 H 11.135121 12.155753 12.068021 10.938082 9.798277 36 H 6.238320 7.306448 7.293367 6.203424 4.908000 37 H 2.876397 4.206577 5.251154 5.289076 4.302198 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292292 9.440332 9.551289 8.536400 7.252269 43 H 7.806094 9.058925 9.422073 8.615458 7.289874 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933989 4.153353 0.000000 34 H 11.961156 4.989875 3.570840 0.000000 35 H 13.271841 5.609244 7.027142 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506865 5.821173 37 H 6.581521 10.688773 7.349305 6.961829 10.046827 38 H 4.567918 12.460973 9.366752 8.833843 11.410867 39 H 2.664446 14.569353 11.702451 11.008856 13.118422 40 H 2.667201 13.146635 11.418667 10.270998 11.058521 41 H 4.585073 10.736515 8.980973 7.865106 8.942078 42 H 10.873265 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590577 2.205557 0.000000 39 H 8.304423 4.648919 2.447808 0.000000 40 H 6.525620 6.310322 4.944784 4.290253 0.000000 41 H 4.099293 4.782057 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459107 10.369266 8.874963 43 H 3.380085 6.114650 7.755309 9.875838 9.147315 41 42 43 41 H 0.000000 42 H 6.515691 0.000000 43 H 6.775989 1.779837 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): 0.3357449 0.0584791 0.0557241 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 2822.9052026924 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 = 2822.8699850184 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000051 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3196. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2055 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2300. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1928 1813. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000575 -0.000000135 -0.000000349 2 9 -0.000001624 0.000001467 0.000000659 3 9 0.000000204 -0.000000049 0.000000024 4 8 -0.000001090 -0.000000013 -0.000000372 5 1 -0.000001139 0.000000346 -0.000000130 6 7 -0.000002038 -0.000000258 -0.000000919 7 7 -0.000001112 -0.000000347 -0.000000685 8 7 -0.000001078 -0.000000453 -0.000000749 9 7 0.000000554 -0.000000151 0.000000080 10 7 0.000003100 -0.000000307 0.000000874 11 6 -0.000001481 -0.000000233 -0.000000770 12 6 -0.000001698 -0.000000345 -0.000000935 13 6 -0.000000603 -0.000000520 -0.000000666 14 6 -0.000000562 -0.000000096 -0.000000233 15 6 -0.000000639 0.000000435 0.000000078 16 6 -0.000001159 0.000000724 0.000000194 17 6 -0.000001178 0.000001018 0.000000490 18 6 -0.000000682 0.000001134 0.000000693 19 6 -0.000000155 0.000000686 0.000000614 20 6 -0.000000185 0.000000428 0.000000216 21 6 -0.000000034 -0.000000127 -0.000000106 22 6 0.000000100 -0.000000091 -0.000000082 23 6 0.000000055 -0.000000145 -0.000000112 24 6 0.000000498 -0.000000176 0.000000053 25 6 0.000001113 -0.000000207 0.000000229 26 6 0.000001119 -0.000000258 0.000000164 27 6 0.000001644 -0.000000279 0.000000344 28 6 0.000002142 -0.000000260 0.000000541 29 6 0.000002116 -0.000000213 0.000000600 30 6 0.000001612 -0.000000182 0.000000452 31 6 0.000002679 -0.000000306 0.000000696 32 1 -0.000001664 -0.000000163 -0.000000744 33 1 -0.000001862 -0.000000391 -0.000001003 34 1 -0.000001494 0.000000745 0.000000096 35 1 -0.000000738 0.000001428 0.000000939 36 1 0.000000360 -0.000000126 0.000000018 37 1 -0.000000109 -0.000000195 -0.000000191 38 1 0.000000735 -0.000000303 0.000000005 39 1 0.000001641 -0.000000343 0.000000300 40 1 0.000002525 -0.000000185 0.000000765 41 1 0.000001594 -0.000000129 0.000000468 42 1 -0.000000219 -0.000000638 -0.000000623 43 1 -0.000000672 -0.000000786 -0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003100 RMS 0.000000888 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 0.000000022 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 122 DE= -3.18D-12 DEPred=-8.57D-12 R= 3.72D-01 Trust test= 3.72D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-9.50493197D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 0.00000 0.00000 -0.00000 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-3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93627 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 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0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00001 0.00001 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07508 0.00000 0.00000 0.00005 0.00005 -3.07503 D80 0.06706 0.00000 0.00000 0.00005 0.00005 0.06711 D81 0.07810 0.00000 0.00000 0.00006 0.00006 0.07816 D82 -3.06294 0.00000 0.00000 0.00005 0.00005 -3.06289 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00001 0.00001 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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 0.000033 0.000004 NO Predicted change in Energy=-7.847338D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233471 5.334818 7.763214 2 9 0 -0.209880 7.357464 1.458845 3 9 0 3.035395 10.100012 4.839444 4 8 0 2.786675 5.893094 5.091416 5 1 0 1.841215 5.708170 5.039599 6 7 0 4.846986 6.242486 1.499958 7 7 0 4.806164 8.242547 2.548196 8 7 0 4.711675 7.233157 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159766 9.190521 15.909508 11 6 0 4.889053 7.595863 1.403998 12 6 0 4.725128 6.052917 2.797279 13 6 0 4.466993 7.506987 4.832559 14 6 0 2.978496 7.285975 5.179772 15 6 0 2.077014 8.054427 4.163792 16 6 0 1.283489 7.344930 3.263291 17 6 0 0.549887 8.050025 2.326600 18 6 0 0.525049 9.443464 2.307308 19 6 0 1.348622 10.127440 3.174048 20 6 0 2.124194 9.440051 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252294 7.097362 7.625952 23 6 0 1.777278 5.495467 9.377437 24 6 0 1.657972 6.836585 9.749516 25 6 0 1.270648 7.320232 11.080424 26 6 0 1.068395 6.441365 12.147567 27 6 0 0.700311 6.918352 13.391494 28 6 0 0.530013 8.292024 13.583792 29 6 0 0.732250 9.179786 12.523069 30 6 0 1.099790 8.692672 11.283588 31 6 0 0.149371 8.788415 14.867563 32 1 0 4.989785 8.118155 0.467343 33 1 0 4.646970 5.111123 3.311737 34 1 0 1.269193 6.266406 3.229061 35 1 0 -0.182931 9.937137 1.649701 36 1 0 2.643806 8.886338 6.628801 37 1 0 1.608232 4.622607 9.985543 38 1 0 1.201756 5.377085 12.017793 39 1 0 0.545713 6.235932 14.214098 40 1 0 0.599887 10.240731 12.676268 41 1 0 1.258053 9.368506 10.456530 42 1 0 4.749551 8.536196 5.018570 43 1 0 5.061616 6.838368 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784997 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847094 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208720 3.440293 4.008271 4.628292 8 N 5.331054 5.307459 3.603094 2.867535 3.621907 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325027 14.566546 11.557792 11.686986 11.588166 11 C 7.252866 5.104798 4.637790 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007691 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322085 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019195 2.342292 3.625454 2.776588 2.478974 17 C 6.305836 1.345320 4.085901 4.159300 3.809485 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373764 6.586203 4.421194 4.343519 24 C 2.555758 8.514424 6.054426 4.884879 4.846670 25 C 3.984066 9.734892 7.056298 6.340605 6.278204 26 C 4.669519 10.803796 8.406156 7.283019 7.187352 27 C 6.044476 11.975365 9.418766 8.619476 8.515887 28 C 6.747293 12.183397 9.274125 9.108668 9.022127 29 C 6.300291 11.252800 8.073995 8.381675 8.323715 30 C 4.995342 10.001179 6.874167 7.001872 6.960197 31 C 8.169613 13.489640 10.517253 10.531444 10.437390 32 H 8.280940 5.347733 5.182920 5.584500 6.052029 33 H 5.068596 5.662883 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069032 38 H 4.378089 10.835404 8.786181 7.124109 7.015248 39 H 6.728628 12.826738 10.440966 9.400147 9.280532 40 H 7.132649 11.610320 8.207760 9.011880 8.966812 41 H 4.947326 9.335815 5.936809 6.572642 6.563632 42 H 4.910454 6.217476 2.327217 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285790 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441610 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256894 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177075 2.852587 4.620137 12.010650 16 C 4.125922 3.704905 3.434648 5.553263 12.861415 17 C 4.734511 4.266388 4.385355 6.594225 13.649165 18 C 5.438493 4.452884 4.868293 6.833473 13.621777 19 C 5.489443 3.987369 4.445072 6.121519 12.858654 20 C 4.917707 3.302699 3.456259 5.022379 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487391 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378389 2.432346 5.372533 26 C 11.299951 10.457682 9.470558 3.707679 4.818551 27 C 12.611912 11.669989 10.732535 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127149 10.815419 10.104223 4.203852 3.501967 30 C 10.759381 9.499837 8.756148 2.822592 4.820111 31 C 14.395909 13.181446 12.400903 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313439 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242830 5.345091 5.871980 7.749686 14.279357 36 H 6.176486 4.662789 4.143224 2.547911 9.699694 37 H 9.225978 8.868194 7.698532 3.331277 7.686678 38 H 11.165190 10.529763 9.450547 4.062801 5.616180 39 H 13.422009 12.580589 11.592796 5.805941 3.478751 40 H 12.606892 11.147348 10.546488 4.840099 3.483368 41 H 10.142614 8.740631 8.105195 2.458458 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964199 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560578 0.000000 16 C 4.064483 3.705582 3.552965 2.559184 1.394264 17 C 4.459352 4.652162 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698575 5.305137 4.397916 3.841008 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231807 5.651256 4.719029 5.815514 24 C 8.981317 7.639056 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461002 10.047412 8.136054 7.274066 8.207311 27 C 12.716313 11.365980 9.369619 8.529810 9.398747 28 C 12.955047 11.788191 9.628093 8.811059 9.549139 29 C 11.975874 10.968654 8.711516 7.909245 8.541213 30 C 10.638035 9.598375 7.372901 6.539488 7.214832 31 C 14.323210 13.195161 10.999329 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591686 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656445 7.964418 6.560900 5.662737 6.774210 38 H 11.453024 9.893875 8.174708 7.318415 8.343834 39 H 13.594582 12.159143 10.247209 9.414886 10.327654 40 H 12.347321 11.495644 9.162513 8.401537 8.912019 41 H 9.913362 9.037581 6.737329 5.927988 6.480435 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817183 8.813712 9.057130 8.390309 7.384472 26 C 8.932697 9.965342 10.302356 9.705140 8.691422 27 C 10.153943 11.123632 11.369525 10.729154 9.772016 28 C 10.391220 11.259810 11.335120 10.601964 9.725827 29 C 9.455900 10.260487 10.221264 9.417120 8.582260 30 C 8.134821 8.996834 9.025942 8.239242 7.335580 31 C 11.748575 12.569065 12.582935 11.830871 11.007348 32 H 4.706573 4.813956 5.007573 4.962010 4.780690 33 H 4.037975 5.137482 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892706 2.680177 37 H 7.259833 8.457345 9.130676 8.761681 7.655359 38 H 8.973316 10.074163 10.549260 10.039884 8.983868 39 H 11.031517 12.025121 12.331275 11.733337 10.765471 40 H 9.872038 10.579099 10.399836 9.532347 8.788149 41 H 7.472496 8.266538 8.182465 7.322481 6.456847 42 H 4.063707 5.012010 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103747 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500890 1.397179 27 C 7.205671 5.973455 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153502 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213698 32 H 6.491696 7.731853 9.827942 9.944956 11.274136 33 H 4.645834 5.319029 6.721277 7.304542 8.753983 34 H 3.869497 4.581444 6.217316 6.556874 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894423 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192237 4.832313 2.704944 2.735571 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933629 6.173890 5.897972 4.612335 3.394989 41 H 4.460967 3.762816 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434491 13.670142 13.855000 12.829427 11.508835 33 H 9.625365 10.974684 11.514451 10.804059 9.431881 34 H 8.922482 10.199201 10.576860 9.754726 8.413731 35 H 11.135144 12.155775 12.068024 10.938064 9.798257 36 H 6.238317 7.306446 7.293368 6.203430 4.908007 37 H 2.876397 4.206575 5.251150 5.289071 4.302193 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292276 9.440319 9.551290 8.536417 7.252288 43 H 7.806072 9.058907 9.422072 8.615476 7.289893 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933986 4.153353 0.000000 34 H 11.961157 4.989876 3.570839 0.000000 35 H 13.271845 5.609248 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821173 37 H 6.581517 10.688773 7.349303 6.961829 10.046828 38 H 4.567918 12.460960 9.366731 8.833869 11.410905 39 H 2.664446 14.569345 11.702435 11.008877 13.118456 40 H 2.667201 13.146649 11.418678 10.270977 11.058488 41 H 4.585073 10.736529 8.980988 7.865078 8.942036 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590569 2.205561 0.000000 39 H 8.304419 4.648919 2.447809 0.000000 40 H 6.525630 6.310316 4.944784 4.290253 0.000000 41 H 4.099306 4.782051 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459075 10.369243 8.874992 43 H 3.380085 6.114650 7.755269 9.875809 9.147345 41 42 43 41 H 0.000000 42 H 6.515728 0.000000 43 H 6.776027 1.779837 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): 0.3357451 0.0584791 0.0557241 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 2822.9051773052 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 = 2822.8699596320 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000049 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3192. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3199 1105. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3192. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2698 2469. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 Conv=0.81D-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 -0.000000446 -0.000000118 -0.000000239 2 9 -0.000001643 0.000001438 0.000000641 3 9 0.000000288 -0.000000033 0.000000084 4 8 -0.000001081 0.000000037 -0.000000394 5 1 -0.000001184 0.000000323 -0.000000141 6 7 -0.000001953 -0.000000224 -0.000000940 7 7 -0.000000946 -0.000000362 -0.000000666 8 7 -0.000001139 -0.000000409 -0.000000791 9 7 0.000000587 -0.000000135 0.000000088 10 7 0.000003109 -0.000000321 0.000000843 11 6 -0.000001655 -0.000000253 -0.000000785 12 6 -0.000001676 -0.000000368 -0.000000901 13 6 -0.000000637 -0.000000515 -0.000000670 14 6 -0.000000627 -0.000000030 -0.000000304 15 6 -0.000000619 0.000000291 0.000000083 16 6 -0.000001088 0.000000747 0.000000249 17 6 -0.000001132 0.000001166 0.000000543 18 6 -0.000000708 0.000001076 0.000000692 19 6 -0.000000280 0.000000763 0.000000469 20 6 -0.000000205 0.000000292 0.000000256 21 6 -0.000000046 -0.000000086 -0.000000105 22 6 -0.000000017 -0.000000142 -0.000000087 23 6 -0.000000041 -0.000000194 -0.000000174 24 6 0.000000619 -0.000000175 0.000000054 25 6 0.000001090 -0.000000206 0.000000215 26 6 0.000001107 -0.000000279 0.000000185 27 6 0.000001611 -0.000000311 0.000000330 28 6 0.000002139 -0.000000265 0.000000564 29 6 0.000002151 -0.000000193 0.000000605 30 6 0.000001623 -0.000000166 0.000000424 31 6 0.000002668 -0.000000279 0.000000740 32 1 -0.000001662 -0.000000164 -0.000000742 33 1 -0.000001848 -0.000000396 -0.000001015 34 1 -0.000001492 0.000000744 0.000000094 35 1 -0.000000698 0.000001414 0.000000970 36 1 0.000000347 -0.000000127 0.000000022 37 1 -0.000000115 -0.000000179 -0.000000210 38 1 0.000000706 -0.000000292 0.000000009 39 1 0.000001628 -0.000000346 0.000000296 40 1 0.000002539 -0.000000169 0.000000770 41 1 0.000001620 -0.000000126 0.000000480 42 1 -0.000000228 -0.000000631 -0.000000624 43 1 -0.000000662 -0.000000796 -0.000000915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003109 RMS 0.000000888 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 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 123 DE= 3.41D-11 DEPred=-7.85D-12 R=-4.35D+00 Trust test=-4.35D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-8.75927689D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 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-3.13765 D63 -3.10149 0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00001 -0.00001 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07503 -0.00000 0.00000 -0.00005 -0.00005 -3.07508 D80 0.06711 -0.00000 0.00000 -0.00005 -0.00005 0.06706 D81 0.07816 -0.00000 0.00000 -0.00005 -0.00005 0.07811 D82 -3.06289 -0.00000 0.00000 -0.00005 -0.00005 -3.06294 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00001 -0.00001 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-7.232302D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233489 5.334818 7.763218 2 9 0 -0.209881 7.357439 1.458848 3 9 0 3.035378 10.100014 4.839441 4 8 0 2.786686 5.893094 5.091418 5 1 0 1.841227 5.708164 5.039603 6 7 0 4.846992 6.242498 1.499958 7 7 0 4.806157 8.242560 2.548193 8 7 0 4.711676 7.233170 3.441761 9 7 0 1.918375 7.707936 8.768187 10 7 0 -0.159770 9.190525 15.909505 11 6 0 4.889048 7.595875 1.403997 12 6 0 4.725137 6.052929 2.797279 13 6 0 4.466993 7.506999 4.832558 14 6 0 2.978498 7.285977 5.179772 15 6 0 2.077010 8.054422 4.163792 16 6 0 1.283489 7.344917 3.263292 17 6 0 0.549881 8.050006 2.326601 18 6 0 0.525034 9.443445 2.307307 19 6 0 1.348603 10.127428 3.174046 20 6 0 2.124180 9.440045 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252300 7.097362 7.625953 23 6 0 1.777293 5.495467 9.377440 24 6 0 1.657977 6.836583 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068341 6.441361 12.147555 27 6 0 0.700256 6.918349 13.391480 28 6 0 0.530012 8.292025 13.583791 29 6 0 0.732305 9.179792 12.523081 30 6 0 1.099846 8.692676 11.283601 31 6 0 0.149368 8.788418 14.867561 32 1 0 4.989775 8.118167 0.467341 33 1 0 4.646987 5.111135 3.311737 34 1 0 1.269200 6.266393 3.229064 35 1 0 -0.182950 9.937113 1.649701 36 1 0 2.643798 8.886339 6.628800 37 1 0 1.608256 4.622605 9.985547 38 1 0 1.201656 5.377076 12.017770 39 1 0 0.545613 6.235926 14.214073 40 1 0 0.599984 10.240740 12.676291 41 1 0 1.258150 9.368513 10.456554 42 1 0 4.749545 8.536210 5.018568 43 1 0 5.061621 6.838384 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414288 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331055 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325028 14.566544 11.557788 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669308 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370549 4.865592 4.822124 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170585 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054425 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803773 8.406159 7.283019 7.187343 27 C 6.044477 11.975343 9.418766 8.619476 8.515880 28 C 6.747294 12.183396 9.274122 9.108669 9.022126 29 C 6.300292 11.252819 8.073988 8.381676 8.323722 30 C 4.995343 10.001201 6.874161 7.001873 6.960206 31 C 8.169615 13.489639 10.517249 10.531445 10.437390 32 H 8.280940 5.347730 5.182918 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348769 34 H 4.728239 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415969 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835364 8.786187 7.124110 7.015232 39 H 6.728629 12.826704 10.440969 9.400148 9.280520 40 H 7.132650 11.610354 8.207750 9.011881 8.966824 41 H 4.947326 9.335858 5.936799 6.572643 6.563649 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033138 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441607 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010648 16 C 4.125922 3.704904 3.434647 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594225 13.649163 18 C 5.438492 4.452883 4.868293 6.833473 13.621773 19 C 5.489442 3.987367 4.445072 6.121519 12.858650 20 C 4.917706 3.302697 3.456259 5.022378 12.071721 21 C 5.696988 4.538540 3.751297 2.372850 9.903988 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487393 7.959846 6.845619 2.299155 7.750713 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299959 10.457692 9.470570 3.707681 4.818551 27 C 12.611919 11.669996 10.732545 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127143 10.815409 10.104213 4.203850 3.501968 30 C 10.759375 9.499826 8.756137 2.822589 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087232 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242829 5.345090 5.871980 7.749686 14.279353 36 H 6.176486 4.662789 4.143224 2.547911 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686683 38 H 11.165205 10.529781 9.450569 4.062805 5.616180 39 H 13.422020 12.580602 11.592812 5.805942 3.478751 40 H 12.606881 11.147330 10.546470 4.840096 3.483368 41 H 10.142602 8.740611 8.105174 2.458454 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681713 3.823938 2.389019 18 C 4.824324 5.420013 5.066138 4.350311 2.790081 19 C 4.698572 5.305137 4.397916 3.841007 2.409882 20 C 4.253412 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813089 7.231809 5.651257 4.719029 5.815514 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461010 10.047422 8.136068 7.274068 8.207304 27 C 12.716319 11.365989 9.369630 8.529812 9.398741 28 C 12.955045 11.788192 9.628092 8.811058 9.549137 29 C 11.975865 10.968647 8.711503 7.909242 8.541218 30 C 10.638026 9.598368 7.372888 6.539485 7.214838 31 C 14.323208 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075988 2.843494 3.317130 3.999215 34 H 4.266343 3.489341 3.786314 2.786846 2.173320 35 H 5.591683 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662629 37 H 9.656445 7.964419 6.560899 5.662737 6.774210 38 H 11.453039 9.893894 8.174734 7.318421 8.343823 39 H 13.594592 12.159157 10.247228 9.414889 10.327644 40 H 12.347307 11.495631 9.162492 8.401533 8.912027 41 H 9.913347 9.037565 6.737302 5.927983 6.480448 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475790 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193989 7.753769 6.631124 24 C 6.516883 7.602629 7.966542 7.359497 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384471 26 C 8.932683 9.965323 10.302338 9.705127 8.691415 27 C 10.153931 11.123614 11.369507 10.729142 9.772010 28 C 10.391219 11.259808 11.335117 10.601961 9.725824 29 C 9.455912 10.260502 10.221278 9.417128 8.582262 30 C 8.134834 8.996851 9.025958 8.239252 7.335584 31 C 11.748574 12.569063 12.582932 11.830867 11.007345 32 H 4.706571 4.813954 5.007569 4.962007 4.780688 33 H 4.037976 5.137483 6.063687 6.005123 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259832 8.457345 9.130676 8.761680 7.655359 38 H 8.973292 10.074131 10.549230 10.039865 8.983859 39 H 11.031497 12.025094 12.331248 11.733319 10.765461 40 H 9.872057 10.579125 10.399861 9.532362 8.788155 41 H 7.472523 8.266573 8.182499 7.322503 6.456857 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719849 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202868 4.253500 2.785637 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092270 4.153500 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319031 6.721280 7.304545 8.753985 34 H 3.869497 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050548 9.126265 8.866190 9.894421 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227080 2.930858 38 H 6.192243 4.832317 2.704943 2.735573 2.158525 39 H 8.138345 6.859896 5.045625 4.640086 3.394282 40 H 6.933623 6.173887 5.897974 4.612335 3.394990 41 H 4.460960 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482146 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434497 13.670146 13.854998 12.829418 11.508827 33 H 9.625377 10.974695 11.514453 10.804054 9.431875 34 H 8.922468 10.199189 10.576860 9.754738 8.413745 35 H 11.135122 12.155754 12.068021 10.938081 9.798276 36 H 6.238320 7.306448 7.293367 6.203425 4.908000 37 H 2.876397 4.206576 5.251154 5.289076 4.302198 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292291 9.440332 9.551289 8.536400 7.252270 43 H 7.806093 9.058924 9.422073 8.615459 7.289874 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933989 4.153353 0.000000 34 H 11.961156 4.989875 3.570840 0.000000 35 H 13.271841 5.609244 7.027142 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506865 5.821173 37 H 6.581521 10.688773 7.349305 6.961829 10.046827 38 H 4.567918 12.460972 9.366752 8.833844 11.410868 39 H 2.664446 14.569353 11.702451 11.008857 13.118423 40 H 2.667201 13.146636 11.418667 10.270997 11.058520 41 H 4.585073 10.736515 8.980974 7.865105 8.942076 42 H 10.873265 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590576 2.205557 0.000000 39 H 8.304423 4.648919 2.447808 0.000000 40 H 6.525621 6.310322 4.944784 4.290253 0.000000 41 H 4.099294 4.782057 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459105 10.369265 8.874964 43 H 3.380085 6.114650 7.755308 9.875837 9.147317 41 42 43 41 H 0.000000 42 H 6.515692 0.000000 43 H 6.775990 1.779837 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): 0.3357449 0.0584791 0.0557241 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 2822.9052026874 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 = 2822.8699850135 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3184. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2047 1763. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3184. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3169 985. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000570 -0.000000135 -0.000000344 2 9 -0.000001625 0.000001467 0.000000658 3 9 0.000000208 -0.000000047 0.000000028 4 8 -0.000001090 -0.000000012 -0.000000373 5 1 -0.000001140 0.000000345 -0.000000131 6 7 -0.000002034 -0.000000258 -0.000000918 7 7 -0.000001105 -0.000000346 -0.000000684 8 7 -0.000001080 -0.000000452 -0.000000752 9 7 0.000000555 -0.000000150 0.000000081 10 7 0.000003100 -0.000000308 0.000000873 11 6 -0.000001489 -0.000000233 -0.000000770 12 6 -0.000001699 -0.000000347 -0.000000934 13 6 -0.000000605 -0.000000519 -0.000000666 14 6 -0.000000564 -0.000000094 -0.000000235 15 6 -0.000000638 0.000000430 0.000000079 16 6 -0.000001156 0.000000725 0.000000196 17 6 -0.000001177 0.000001024 0.000000491 18 6 -0.000000683 0.000001132 0.000000693 19 6 -0.000000160 0.000000688 0.000000609 20 6 -0.000000187 0.000000422 0.000000216 21 6 -0.000000035 -0.000000125 -0.000000106 22 6 0.000000095 -0.000000092 -0.000000083 23 6 0.000000050 -0.000000147 -0.000000114 24 6 0.000000503 -0.000000176 0.000000053 25 6 0.000001112 -0.000000208 0.000000229 26 6 0.000001118 -0.000000259 0.000000164 27 6 0.000001642 -0.000000279 0.000000344 28 6 0.000002142 -0.000000259 0.000000542 29 6 0.000002118 -0.000000213 0.000000601 30 6 0.000001612 -0.000000181 0.000000451 31 6 0.000002679 -0.000000305 0.000000695 32 1 -0.000001664 -0.000000163 -0.000000744 33 1 -0.000001861 -0.000000391 -0.000001004 34 1 -0.000001494 0.000000745 0.000000096 35 1 -0.000000737 0.000001427 0.000000940 36 1 0.000000359 -0.000000126 0.000000018 37 1 -0.000000109 -0.000000195 -0.000000192 38 1 0.000000734 -0.000000303 0.000000005 39 1 0.000001641 -0.000000343 0.000000299 40 1 0.000002526 -0.000000184 0.000000765 41 1 0.000001595 -0.000000128 0.000000468 42 1 -0.000000220 -0.000000638 -0.000000623 43 1 -0.000000672 -0.000000787 -0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003100 RMS 0.000000888 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 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= -1.91D-11 DEPred=-7.23D-12 R= 2.64D+00 Trust test= 2.64D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-8.08380528D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 0.00000 0.00000 -0.00000 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-3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93627 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 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0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00001 0.00001 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07508 0.00000 0.00000 0.00005 0.00005 -3.07503 D80 0.06706 0.00000 0.00000 0.00005 0.00005 0.06711 D81 0.07811 0.00000 0.00000 0.00005 0.00005 0.07816 D82 -3.06294 0.00000 0.00000 0.00005 0.00005 -3.06289 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00001 0.00001 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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 0.000030 0.000004 NO Predicted change in Energy=-6.655305D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233471 5.334818 7.763214 2 9 0 -0.209880 7.357463 1.458845 3 9 0 3.035395 10.100012 4.839443 4 8 0 2.786675 5.893094 5.091416 5 1 0 1.841215 5.708170 5.039600 6 7 0 4.846986 6.242487 1.499958 7 7 0 4.806164 8.242548 2.548195 8 7 0 4.711675 7.233158 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159766 9.190521 15.909507 11 6 0 4.889052 7.595863 1.403998 12 6 0 4.725128 6.052917 2.797279 13 6 0 4.466993 7.506988 4.832559 14 6 0 2.978496 7.285975 5.179772 15 6 0 2.077014 8.054427 4.163792 16 6 0 1.283489 7.344929 3.263291 17 6 0 0.549887 8.050024 2.326600 18 6 0 0.525048 9.443463 2.307307 19 6 0 1.348621 10.127439 3.174048 20 6 0 2.124193 9.440050 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252294 7.097362 7.625952 23 6 0 1.777279 5.495467 9.377437 24 6 0 1.657972 6.836585 9.749516 25 6 0 1.270648 7.320232 11.080424 26 6 0 1.068392 6.441365 12.147567 27 6 0 0.700308 6.918352 13.391493 28 6 0 0.530013 8.292024 13.583792 29 6 0 0.732252 9.179787 12.523069 30 6 0 1.099792 8.692672 11.283588 31 6 0 0.149370 8.788415 14.867563 32 1 0 4.989785 8.118155 0.467343 33 1 0 4.646970 5.111123 3.311737 34 1 0 1.269193 6.266405 3.229061 35 1 0 -0.182932 9.937136 1.649701 36 1 0 2.643805 8.886338 6.628801 37 1 0 1.608233 4.622607 9.985543 38 1 0 1.201752 5.377085 12.017792 39 1 0 0.545709 6.235932 14.214097 40 1 0 0.599891 10.240732 12.676269 41 1 0 1.258057 9.368506 10.456531 42 1 0 4.749551 8.536197 5.018570 43 1 0 5.061616 6.838369 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784997 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847094 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008271 4.628292 8 N 5.331054 5.307459 3.603094 2.867535 3.621907 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325027 14.566545 11.557792 11.686986 11.588166 11 C 7.252866 5.104797 4.637790 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007691 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322085 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019195 2.342292 3.625454 2.776588 2.478974 17 C 6.305836 1.345320 4.085901 4.159300 3.809485 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421194 4.343519 24 C 2.555758 8.514424 6.054426 4.884879 4.846670 25 C 3.984066 9.734892 7.056298 6.340605 6.278204 26 C 4.669519 10.803795 8.406157 7.283019 7.187352 27 C 6.044476 11.975364 9.418766 8.619476 8.515887 28 C 6.747293 12.183397 9.274125 9.108668 9.022127 29 C 6.300291 11.252801 8.073994 8.381675 8.323715 30 C 4.995342 10.001180 6.874166 7.001872 6.960198 31 C 8.169613 13.489640 10.517253 10.531444 10.437390 32 H 8.280940 5.347733 5.182920 5.584500 6.052029 33 H 5.068596 5.662883 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069032 38 H 4.378089 10.835403 8.786181 7.124109 7.015247 39 H 6.728628 12.826737 10.440966 9.400147 9.280532 40 H 7.132649 11.610322 8.207760 9.011880 8.966812 41 H 4.947326 9.335817 5.936809 6.572642 6.563633 42 H 4.910454 6.217476 2.327217 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256894 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177075 2.852587 4.620137 12.010650 16 C 4.125922 3.704905 3.434648 5.553263 12.861415 17 C 4.734511 4.266388 4.385355 6.594225 13.649165 18 C 5.438493 4.452884 4.868293 6.833473 13.621777 19 C 5.489443 3.987369 4.445072 6.121519 12.858654 20 C 4.917707 3.302699 3.456259 5.022379 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487391 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378389 2.432346 5.372533 26 C 11.299951 10.457683 9.470559 3.707679 4.818551 27 C 12.611912 11.669989 10.732535 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127149 10.815419 10.104223 4.203852 3.501967 30 C 10.759381 9.499836 8.756147 2.822592 4.820111 31 C 14.395909 13.181446 12.400903 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313439 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242830 5.345091 5.871980 7.749686 14.279357 36 H 6.176486 4.662789 4.143224 2.547911 9.699694 37 H 9.225978 8.868194 7.698532 3.331277 7.686678 38 H 11.165191 10.529764 9.450548 4.062802 5.616180 39 H 13.422010 12.580590 11.592797 5.805941 3.478751 40 H 12.606891 11.147347 10.546487 4.840099 3.483368 41 H 10.142613 8.740630 8.105194 2.458458 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964199 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560578 0.000000 16 C 4.064483 3.705582 3.552965 2.559184 1.394264 17 C 4.459352 4.652162 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698575 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231807 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461002 10.047412 8.136054 7.274066 8.207310 27 C 12.716314 11.365981 9.369619 8.529810 9.398747 28 C 12.955047 11.788191 9.628093 8.811059 9.549139 29 C 11.975873 10.968654 8.711515 7.909245 8.541213 30 C 10.638034 9.598375 7.372901 6.539488 7.214833 31 C 14.323210 13.195161 10.999329 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591686 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656445 7.964418 6.560900 5.662737 6.774210 38 H 11.453025 9.893876 8.174709 7.318415 8.343833 39 H 13.594582 12.159143 10.247210 9.414886 10.327654 40 H 12.347321 11.495643 9.162512 8.401537 8.912019 41 H 9.913362 9.037580 6.737328 5.927987 6.480436 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817183 8.813712 9.057130 8.390308 7.384472 26 C 8.932696 9.965341 10.302355 9.705139 8.691421 27 C 10.153943 11.123631 11.369524 10.729154 9.772016 28 C 10.391220 11.259810 11.335119 10.601964 9.725826 29 C 9.455901 10.260487 10.221264 9.417121 8.582260 30 C 8.134822 8.996834 9.025942 8.239243 7.335580 31 C 11.748575 12.569065 12.582935 11.830870 11.007347 32 H 4.706573 4.813956 5.007572 4.962010 4.780690 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892706 2.680177 37 H 7.259833 8.457345 9.130676 8.761681 7.655359 38 H 8.973315 10.074161 10.549259 10.039883 8.983867 39 H 11.031516 12.025120 12.331274 11.733336 10.765470 40 H 9.872038 10.579100 10.399837 9.532348 8.788149 41 H 7.472497 8.266539 8.182467 7.322482 6.456847 42 H 4.063707 5.012010 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103747 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500890 1.397179 27 C 7.205671 5.973455 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153502 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213698 32 H 6.491696 7.731853 9.827942 9.944956 11.274136 33 H 4.645834 5.319029 6.721277 7.304542 8.753983 34 H 3.869497 4.581444 6.217316 6.556874 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894423 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192237 4.832313 2.704944 2.735571 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933628 6.173890 5.897972 4.612335 3.394989 41 H 4.460967 3.762816 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434491 13.670142 13.855000 12.829426 11.508834 33 H 9.625365 10.974685 11.514451 10.804059 9.431881 34 H 8.922482 10.199200 10.576860 9.754726 8.413731 35 H 11.135143 12.155774 12.068024 10.938065 9.798257 36 H 6.238317 7.306446 7.293368 6.203430 4.908006 37 H 2.876397 4.206575 5.251150 5.289071 4.302193 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292276 9.440319 9.551290 8.536416 7.252287 43 H 7.806073 9.058907 9.422072 8.615475 7.289892 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933986 4.153353 0.000000 34 H 11.961157 4.989876 3.570839 0.000000 35 H 13.271844 5.609247 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821173 37 H 6.581517 10.688773 7.349303 6.961829 10.046828 38 H 4.567918 12.460960 9.366732 8.833868 11.410903 39 H 2.664446 14.569345 11.702436 11.008877 13.118455 40 H 2.667201 13.146649 11.418678 10.270977 11.058489 41 H 4.585073 10.736528 8.980987 7.865079 8.942037 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590569 2.205561 0.000000 39 H 8.304419 4.648919 2.447809 0.000000 40 H 6.525630 6.310316 4.944784 4.290253 0.000000 41 H 4.099305 4.782052 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459077 10.369244 8.874991 43 H 3.380085 6.114650 7.755271 9.875810 9.147344 41 42 43 41 H 0.000000 42 H 6.515726 0.000000 43 H 6.776026 1.779837 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): 0.3357451 0.0584791 0.0557241 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 2822.9051789149 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 = 2822.8699612417 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2410 2009. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2475 2417. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000451 -0.000000118 -0.000000244 2 9 -0.000001643 0.000001439 0.000000641 3 9 0.000000284 -0.000000034 0.000000081 4 8 -0.000001081 0.000000035 -0.000000393 5 1 -0.000001183 0.000000324 -0.000000141 6 7 -0.000001957 -0.000000224 -0.000000941 7 7 -0.000000952 -0.000000362 -0.000000667 8 7 -0.000001137 -0.000000410 -0.000000789 9 7 0.000000586 -0.000000136 0.000000087 10 7 0.000003109 -0.000000321 0.000000843 11 6 -0.000001648 -0.000000253 -0.000000785 12 6 -0.000001676 -0.000000366 -0.000000901 13 6 -0.000000636 -0.000000516 -0.000000669 14 6 -0.000000625 -0.000000033 -0.000000302 15 6 -0.000000620 0.000000296 0.000000083 16 6 -0.000001090 0.000000746 0.000000247 17 6 -0.000001133 0.000001161 0.000000541 18 6 -0.000000707 0.000001079 0.000000692 19 6 -0.000000276 0.000000760 0.000000474 20 6 -0.000000204 0.000000297 0.000000255 21 6 -0.000000046 -0.000000087 -0.000000105 22 6 -0.000000012 -0.000000140 -0.000000087 23 6 -0.000000037 -0.000000192 -0.000000172 24 6 0.000000614 -0.000000174 0.000000054 25 6 0.000001091 -0.000000206 0.000000215 26 6 0.000001107 -0.000000279 0.000000184 27 6 0.000001612 -0.000000311 0.000000330 28 6 0.000002139 -0.000000266 0.000000563 29 6 0.000002150 -0.000000193 0.000000603 30 6 0.000001623 -0.000000167 0.000000425 31 6 0.000002668 -0.000000280 0.000000740 32 1 -0.000001663 -0.000000164 -0.000000741 33 1 -0.000001849 -0.000000396 -0.000001015 34 1 -0.000001492 0.000000744 0.000000094 35 1 -0.000000700 0.000001415 0.000000969 36 1 0.000000347 -0.000000127 0.000000022 37 1 -0.000000115 -0.000000180 -0.000000209 38 1 0.000000707 -0.000000293 0.000000009 39 1 0.000001628 -0.000000346 0.000000296 40 1 0.000002539 -0.000000169 0.000000770 41 1 0.000001619 -0.000000126 0.000000480 42 1 -0.000000228 -0.000000632 -0.000000624 43 1 -0.000000662 -0.000000796 -0.000000915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003109 RMS 0.000000888 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 0.000000019 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= -1.73D-11 DEPred=-6.66D-12 R= 2.60D+00 Trust test= 2.60D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-7.43034372D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 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-3.13765 D63 -3.10149 0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07503 -0.00000 0.00000 -0.00005 -0.00005 -3.07508 D80 0.06711 -0.00000 0.00000 -0.00005 -0.00005 0.06706 D81 0.07816 -0.00000 0.00000 -0.00005 -0.00005 0.07811 D82 -3.06289 -0.00000 0.00000 -0.00005 -0.00005 -3.06294 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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 0.000029 0.000004 NO Predicted change in Energy=-6.117731D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233488 5.334818 7.763218 2 9 0 -0.209881 7.357440 1.458848 3 9 0 3.035378 10.100014 4.839441 4 8 0 2.786686 5.893094 5.091418 5 1 0 1.841226 5.708164 5.039603 6 7 0 4.846992 6.242498 1.499958 7 7 0 4.806157 8.242559 2.548193 8 7 0 4.711676 7.233169 3.441761 9 7 0 1.918375 7.707936 8.768187 10 7 0 -0.159770 9.190525 15.909505 11 6 0 4.889048 7.595875 1.403997 12 6 0 4.725137 6.052928 2.797279 13 6 0 4.466993 7.506998 4.832558 14 6 0 2.978498 7.285977 5.179772 15 6 0 2.077010 8.054422 4.163792 16 6 0 1.283489 7.344918 3.263292 17 6 0 0.549882 8.050007 2.326601 18 6 0 0.525035 9.443446 2.307307 19 6 0 1.348604 10.127428 3.174046 20 6 0 2.124181 9.440045 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252300 7.097362 7.625953 23 6 0 1.777292 5.495467 9.377440 24 6 0 1.657977 6.836583 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068343 6.441361 12.147555 27 6 0 0.700258 6.918349 13.391480 28 6 0 0.530012 8.292025 13.583791 29 6 0 0.732302 9.179792 12.523081 30 6 0 1.099844 8.692676 11.283600 31 6 0 0.149368 8.788418 14.867561 32 1 0 4.989775 8.118167 0.467341 33 1 0 4.646986 5.111134 3.311737 34 1 0 1.269200 6.266394 3.229063 35 1 0 -0.182949 9.937114 1.649701 36 1 0 2.643798 8.886339 6.628800 37 1 0 1.608255 4.622605 9.985547 38 1 0 1.201660 5.377076 12.017771 39 1 0 0.545617 6.235926 14.214074 40 1 0 0.599980 10.240740 12.676290 41 1 0 1.258147 9.368513 10.456553 42 1 0 4.749545 8.536210 5.018568 43 1 0 5.061621 6.838383 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414288 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331055 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325028 14.566544 11.557788 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669308 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370549 4.865592 4.822124 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170585 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054425 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803773 8.406158 7.283019 7.187344 27 C 6.044477 11.975344 9.418766 8.619476 8.515880 28 C 6.747294 12.183396 9.274122 9.108669 9.022126 29 C 6.300292 11.252819 8.073989 8.381676 8.323722 30 C 4.995343 10.001200 6.874161 7.001873 6.960205 31 C 8.169615 13.489639 10.517250 10.531445 10.437390 32 H 8.280940 5.347731 5.182918 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348769 34 H 4.728239 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415969 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835365 8.786187 7.124110 7.015233 39 H 6.728629 12.826705 10.440969 9.400148 9.280520 40 H 7.132650 11.610353 8.207751 9.011881 8.966823 41 H 4.947326 9.335856 5.936800 6.572643 6.563648 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033138 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010648 16 C 4.125922 3.704904 3.434647 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594225 13.649163 18 C 5.438492 4.452883 4.868293 6.833473 13.621773 19 C 5.489442 3.987367 4.445072 6.121519 12.858650 20 C 4.917706 3.302698 3.456259 5.022378 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903988 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487393 7.959846 6.845619 2.299155 7.750713 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299958 10.457691 9.470569 3.707681 4.818551 27 C 12.611919 11.669996 10.732544 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127143 10.815409 10.104213 4.203850 3.501968 30 C 10.759375 9.499826 8.756137 2.822589 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242829 5.345090 5.871980 7.749686 14.279354 36 H 6.176486 4.662789 4.143224 2.547911 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686683 38 H 11.165204 10.529781 9.450568 4.062805 5.616180 39 H 13.422020 12.580602 11.592811 5.805942 3.478751 40 H 12.606881 11.147331 10.546471 4.840096 3.483368 41 H 10.142602 8.740612 8.105175 2.458454 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681713 3.823938 2.389019 18 C 4.824324 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813089 7.231809 5.651257 4.719029 5.815514 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461009 10.047422 8.136067 7.274068 8.207304 27 C 12.716319 11.365989 9.369630 8.529811 9.398741 28 C 12.955045 11.788192 9.628092 8.811058 9.549137 29 C 11.975866 10.968647 8.711504 7.909242 8.541218 30 C 10.638027 9.598368 7.372888 6.539485 7.214838 31 C 14.323208 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075988 2.843494 3.317130 3.999215 34 H 4.266343 3.489341 3.786314 2.786846 2.173320 35 H 5.591683 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662629 37 H 9.656445 7.964419 6.560899 5.662737 6.774210 38 H 11.453039 9.893894 8.174733 7.318421 8.343823 39 H 13.594592 12.159156 10.247227 9.414889 10.327645 40 H 12.347308 11.495631 9.162492 8.401533 8.912027 41 H 9.913348 9.037566 6.737303 5.927983 6.480448 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475790 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193989 7.753769 6.631124 24 C 6.516883 7.602629 7.966542 7.359497 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384471 26 C 8.932683 9.965324 10.302338 9.705128 8.691416 27 C 10.153931 11.123615 11.369508 10.729143 9.772010 28 C 10.391219 11.259808 11.335117 10.601961 9.725824 29 C 9.455911 10.260501 10.221277 9.417128 8.582262 30 C 8.134834 8.996850 9.025957 8.239252 7.335584 31 C 11.748574 12.569063 12.582932 11.830867 11.007345 32 H 4.706571 4.813954 5.007570 4.962007 4.780688 33 H 4.037976 5.137483 6.063687 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259832 8.457345 9.130676 8.761680 7.655359 38 H 8.973293 10.074132 10.549231 10.039866 8.983859 39 H 11.031498 12.025095 12.331249 11.733320 10.765462 40 H 9.872056 10.579124 10.399860 9.532361 8.788154 41 H 7.472521 8.266572 8.182498 7.322502 6.456856 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719849 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202868 4.253500 2.785637 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092270 4.153500 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319031 6.721280 7.304545 8.753985 34 H 3.869497 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050548 9.126265 8.866190 9.894421 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192243 4.832317 2.704943 2.735572 2.158525 39 H 8.138345 6.859896 5.045625 4.640086 3.394282 40 H 6.933623 6.173887 5.897974 4.612335 3.394990 41 H 4.460961 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482146 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434497 13.670146 13.854998 12.829419 11.508827 33 H 9.625376 10.974694 11.514453 10.804054 9.431875 34 H 8.922469 10.199189 10.576860 9.754737 8.413744 35 H 11.135123 12.155755 12.068021 10.938081 9.798275 36 H 6.238320 7.306448 7.293367 6.203425 4.908001 37 H 2.876397 4.206576 5.251154 5.289076 4.302197 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292291 9.440331 9.551289 8.536401 7.252271 43 H 7.806092 9.058924 9.422073 8.615460 7.289875 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933989 4.153353 0.000000 34 H 11.961156 4.989875 3.570840 0.000000 35 H 13.271841 5.609244 7.027142 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506865 5.821173 37 H 6.581521 10.688773 7.349305 6.961829 10.046827 38 H 4.567918 12.460972 9.366751 8.833845 11.410870 39 H 2.664446 14.569353 11.702450 11.008858 13.118425 40 H 2.667201 13.146637 11.418667 10.270996 11.058518 41 H 4.585073 10.736516 8.980974 7.865104 8.942075 42 H 10.873265 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590576 2.205557 0.000000 39 H 8.304422 4.648919 2.447808 0.000000 40 H 6.525621 6.310322 4.944784 4.290253 0.000000 41 H 4.099294 4.782057 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459104 10.369264 8.874965 43 H 3.380085 6.114650 7.755306 9.875836 9.147318 41 42 43 41 H 0.000000 42 H 6.515694 0.000000 43 H 6.775992 1.779837 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): 0.3357449 0.0584791 0.0557241 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 2822.9052021557 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 = 2822.8699844818 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 414. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2016 747. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 414. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3432 1155. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000565 -0.000000135 -0.000000340 2 9 -0.000001625 0.000001466 0.000000658 3 9 0.000000212 -0.000000047 0.000000030 4 8 -0.000001090 -0.000000010 -0.000000374 5 1 -0.000001142 0.000000344 -0.000000131 6 7 -0.000002030 -0.000000257 -0.000000919 7 7 -0.000001099 -0.000000346 -0.000000684 8 7 -0.000001082 -0.000000451 -0.000000754 9 7 0.000000556 -0.000000150 0.000000081 10 7 0.000003101 -0.000000308 0.000000872 11 6 -0.000001495 -0.000000234 -0.000000770 12 6 -0.000001698 -0.000000348 -0.000000933 13 6 -0.000000606 -0.000000519 -0.000000666 14 6 -0.000000567 -0.000000091 -0.000000238 15 6 -0.000000637 0.000000424 0.000000079 16 6 -0.000001154 0.000000726 0.000000198 17 6 -0.000001175 0.000001030 0.000000493 18 6 -0.000000684 0.000001130 0.000000693 19 6 -0.000000165 0.000000690 0.000000604 20 6 -0.000000188 0.000000417 0.000000217 21 6 -0.000000035 -0.000000123 -0.000000106 22 6 0.000000091 -0.000000094 -0.000000083 23 6 0.000000047 -0.000000149 -0.000000116 24 6 0.000000508 -0.000000176 0.000000053 25 6 0.000001111 -0.000000208 0.000000229 26 6 0.000001118 -0.000000260 0.000000165 27 6 0.000001641 -0.000000280 0.000000343 28 6 0.000002142 -0.000000259 0.000000543 29 6 0.000002119 -0.000000212 0.000000602 30 6 0.000001612 -0.000000180 0.000000450 31 6 0.000002679 -0.000000305 0.000000696 32 1 -0.000001663 -0.000000162 -0.000000744 33 1 -0.000001861 -0.000000391 -0.000001004 34 1 -0.000001494 0.000000745 0.000000096 35 1 -0.000000735 0.000001426 0.000000941 36 1 0.000000359 -0.000000126 0.000000018 37 1 -0.000000109 -0.000000194 -0.000000193 38 1 0.000000733 -0.000000302 0.000000005 39 1 0.000001640 -0.000000343 0.000000299 40 1 0.000002526 -0.000000184 0.000000765 41 1 0.000001596 -0.000000128 0.000000468 42 1 -0.000000220 -0.000000637 -0.000000623 43 1 -0.000000672 -0.000000787 -0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003101 RMS 0.000000888 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 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= 1.77D-11 DEPred=-6.12D-12 R=-2.90D+00 Trust test=-2.90D+00 RLast= 9.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-6.84369840D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00376 D9 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 0.00000 0.00000 0.00000 0.00000 -0.01234 D11 3.13179 0.00000 0.00000 0.00000 0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 -0.00000 0.00000 -0.00000 -0.00000 -3.03366 D14 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02373 0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 0.00000 0.00000 0.00000 0.00000 -0.12026 D20 1.74902 0.00000 0.00000 0.00000 0.00000 1.74902 D21 -0.35856 -0.00000 0.00000 0.00000 0.00000 -0.35856 D22 -2.45076 -0.00000 0.00000 0.00000 0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93627 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97014 0.00000 0.00000 -0.00000 -0.00000 -1.97014 D48 1.19028 0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21914 0.00000 0.00000 -0.00000 -0.00000 2.21914 D50 -0.90362 0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D54 3.04243 0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 -0.00000 0.00000 -0.00000 -0.00000 0.04918 D56 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 -0.00000 -0.00000 -3.00153 D58 0.08644 -0.00000 0.00000 -0.00000 -0.00000 0.08644 D59 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 0.00000 0.00000 0.06371 D62 -3.13765 0.00000 0.00000 0.00000 0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07508 0.00000 0.00000 0.00005 0.00005 -3.07503 D80 0.06706 0.00000 0.00000 0.00004 0.00004 0.06711 D81 0.07811 0.00000 0.00000 0.00005 0.00005 0.07815 D82 -3.06294 0.00000 0.00000 0.00005 0.00005 -3.06289 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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 0.000028 0.000004 NO Predicted change in Energy=-5.628806D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233472 5.334818 7.763214 2 9 0 -0.209880 7.357462 1.458846 3 9 0 3.035394 10.100012 4.839443 4 8 0 2.786676 5.893094 5.091416 5 1 0 1.841216 5.708170 5.039600 6 7 0 4.846987 6.242487 1.499958 7 7 0 4.806164 8.242548 2.548195 8 7 0 4.711675 7.233158 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159767 9.190521 15.909507 11 6 0 4.889052 7.595864 1.403998 12 6 0 4.725128 6.052918 2.797279 13 6 0 4.466993 7.506988 4.832559 14 6 0 2.978496 7.285975 5.179772 15 6 0 2.077014 8.054427 4.163792 16 6 0 1.283489 7.344929 3.263291 17 6 0 0.549886 8.050023 2.326600 18 6 0 0.525048 9.443462 2.307307 19 6 0 1.348621 10.127439 3.174047 20 6 0 2.124193 9.440050 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252295 7.097362 7.625952 23 6 0 1.777279 5.495467 9.377437 24 6 0 1.657972 6.836585 9.749516 25 6 0 1.270648 7.320232 11.080424 26 6 0 1.068390 6.441365 12.147566 27 6 0 0.700306 6.918352 13.391493 28 6 0 0.530013 8.292024 13.583792 29 6 0 0.732254 9.179787 12.523070 30 6 0 1.099795 8.692672 11.283589 31 6 0 0.149370 8.788415 14.867563 32 1 0 4.989785 8.118156 0.467343 33 1 0 4.646971 5.111124 3.311737 34 1 0 1.269194 6.266405 3.229061 35 1 0 -0.182932 9.937135 1.649701 36 1 0 2.643805 8.886338 6.628801 37 1 0 1.608234 4.622607 9.985543 38 1 0 1.201748 5.377084 12.017791 39 1 0 0.545705 6.235932 14.214096 40 1 0 0.599895 10.240732 12.676270 41 1 0 1.258060 9.368507 10.456532 42 1 0 4.749551 8.536198 5.018570 43 1 0 5.061617 6.838369 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784997 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847094 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621907 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325027 14.566545 11.557791 11.686986 11.588166 11 C 7.252866 5.104797 4.637790 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007691 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322085 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625454 2.776588 2.478974 17 C 6.305836 1.345320 4.085901 4.159300 3.809485 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421194 4.343519 24 C 2.555758 8.514424 6.054426 4.884879 4.846670 25 C 3.984066 9.734892 7.056298 6.340605 6.278204 26 C 4.669519 10.803794 8.406157 7.283019 7.187352 27 C 6.044476 11.975363 9.418766 8.619476 8.515887 28 C 6.747293 12.183397 9.274124 9.108668 9.022127 29 C 6.300291 11.252802 8.073994 8.381675 8.323716 30 C 4.995342 10.001181 6.874166 7.001872 6.960198 31 C 8.169614 13.489640 10.517253 10.531444 10.437390 32 H 8.280940 5.347733 5.182920 5.584500 6.052029 33 H 5.068596 5.662883 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069032 38 H 4.378089 10.835401 8.786181 7.124109 7.015247 39 H 6.728628 12.826736 10.440966 9.400147 9.280531 40 H 7.132649 11.610323 8.207759 9.011880 8.966813 41 H 4.947326 9.335818 5.936809 6.572642 6.563634 42 H 4.910454 6.217476 2.327217 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256894 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177075 2.852587 4.620137 12.010650 16 C 4.125922 3.704905 3.434648 5.553263 12.861415 17 C 4.734511 4.266388 4.385355 6.594225 13.649165 18 C 5.438493 4.452884 4.868293 6.833473 13.621776 19 C 5.489443 3.987369 4.445072 6.121519 12.858654 20 C 4.917707 3.302699 3.456259 5.022379 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487391 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378389 2.432346 5.372533 26 C 11.299951 10.457683 9.470559 3.707679 4.818551 27 C 12.611913 11.669990 10.732536 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127149 10.815418 10.104222 4.203852 3.501967 30 C 10.759381 9.499836 8.756147 2.822592 4.820111 31 C 14.395909 13.181446 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313439 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242830 5.345091 5.871980 7.749686 14.279357 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225978 8.868194 7.698532 3.331277 7.686679 38 H 11.165191 10.529764 9.450549 4.062802 5.616180 39 H 13.422010 12.580590 11.592797 5.805941 3.478751 40 H 12.606891 11.147347 10.546487 4.840099 3.483368 41 H 10.142613 8.740630 8.105194 2.458458 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964199 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560578 0.000000 16 C 4.064483 3.705582 3.552965 2.559184 1.394264 17 C 4.459351 4.652162 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231807 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461003 10.047412 8.136055 7.274066 8.207310 27 C 12.716314 11.365981 9.369620 8.529810 9.398747 28 C 12.955046 11.788191 9.628093 8.811059 9.549139 29 C 11.975873 10.968653 8.711515 7.909245 8.541214 30 C 10.638034 9.598375 7.372900 6.539488 7.214833 31 C 14.323210 13.195161 10.999329 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591686 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656445 7.964418 6.560900 5.662737 6.774210 38 H 11.453026 9.893877 8.174710 7.318416 8.343833 39 H 13.594583 12.159144 10.247210 9.414886 10.327654 40 H 12.347320 11.495643 9.162511 8.401537 8.912019 41 H 9.913361 9.037579 6.737327 5.927987 6.480437 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817183 8.813712 9.057130 8.390308 7.384472 26 C 8.932695 9.965340 10.302355 9.705139 8.691421 27 C 10.153942 11.123630 11.369523 10.729154 9.772016 28 C 10.391220 11.259810 11.335119 10.601964 9.725826 29 C 9.455901 10.260488 10.221265 9.417121 8.582260 30 C 8.134822 8.996835 9.025943 8.239243 7.335580 31 C 11.748575 12.569065 12.582935 11.830870 11.007347 32 H 4.706573 4.813956 5.007572 4.962010 4.780690 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892706 2.680177 37 H 7.259833 8.457345 9.130676 8.761681 7.655359 38 H 8.973314 10.074160 10.549258 10.039882 8.983867 39 H 11.031515 12.025119 12.331273 11.733336 10.765470 40 H 9.872039 10.579101 10.399838 9.532348 8.788150 41 H 7.472498 8.266541 8.182468 7.322483 6.456848 42 H 4.063707 5.012010 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103747 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500890 1.397179 27 C 7.205672 5.973455 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153502 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213698 32 H 6.491696 7.731853 9.827942 9.944956 11.274136 33 H 4.645834 5.319029 6.721277 7.304542 8.753983 34 H 3.869497 4.581444 6.217316 6.556874 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894423 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192238 4.832313 2.704944 2.735571 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933628 6.173889 5.897972 4.612335 3.394989 41 H 4.460967 3.762816 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434491 13.670142 13.855000 12.829426 11.508834 33 H 9.625366 10.974685 11.514451 10.804059 9.431881 34 H 8.922481 10.199200 10.576860 9.754727 8.413732 35 H 11.135142 12.155773 12.068024 10.938066 9.798258 36 H 6.238317 7.306446 7.293368 6.203430 4.908006 37 H 2.876397 4.206575 5.251150 5.289071 4.302193 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292277 9.440320 9.551290 8.536416 7.252287 43 H 7.806074 9.058908 9.422072 8.615474 7.289892 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961157 4.989876 3.570839 0.000000 35 H 13.271844 5.609247 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821173 37 H 6.581517 10.688773 7.349303 6.961829 10.046828 38 H 4.567918 12.460961 9.366733 8.833867 11.410902 39 H 2.664446 14.569345 11.702436 11.008876 13.118454 40 H 2.667201 13.146648 11.418677 10.270978 11.058490 41 H 4.585073 10.736528 8.980987 7.865080 8.942039 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590569 2.205561 0.000000 39 H 8.304419 4.648919 2.447809 0.000000 40 H 6.525629 6.310316 4.944784 4.290253 0.000000 41 H 4.099305 4.782052 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459078 10.369245 8.874990 43 H 3.380085 6.114650 7.755272 9.875811 9.147343 41 42 43 41 H 0.000000 42 H 6.515725 0.000000 43 H 6.776024 1.779837 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): 0.3357451 0.0584791 0.0557241 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 2822.9051804352 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 = 2822.8699627620 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000041 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 889 529. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 1691 219. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000455 -0.000000119 -0.000000248 2 9 -0.000001642 0.000001440 0.000000642 3 9 0.000000281 -0.000000035 0.000000079 4 8 -0.000001082 0.000000033 -0.000000392 5 1 -0.000001181 0.000000325 -0.000000140 6 7 -0.000001960 -0.000000225 -0.000000940 7 7 -0.000000958 -0.000000362 -0.000000668 8 7 -0.000001136 -0.000000412 -0.000000787 9 7 0.000000584 -0.000000137 0.000000087 10 7 0.000003109 -0.000000320 0.000000844 11 6 -0.000001641 -0.000000252 -0.000000785 12 6 -0.000001676 -0.000000365 -0.000000902 13 6 -0.000000635 -0.000000516 -0.000000669 14 6 -0.000000623 -0.000000035 -0.000000299 15 6 -0.000000621 0.000000301 0.000000083 16 6 -0.000001093 0.000000745 0.000000245 17 6 -0.000001135 0.000001155 0.000000540 18 6 -0.000000706 0.000001081 0.000000692 19 6 -0.000000271 0.000000758 0.000000480 20 6 -0.000000204 0.000000302 0.000000254 21 6 -0.000000045 -0.000000089 -0.000000105 22 6 -0.000000008 -0.000000139 -0.000000087 23 6 -0.000000033 -0.000000191 -0.000000169 24 6 0.000000610 -0.000000174 0.000000054 25 6 0.000001092 -0.000000206 0.000000216 26 6 0.000001107 -0.000000278 0.000000183 27 6 0.000001614 -0.000000310 0.000000331 28 6 0.000002139 -0.000000266 0.000000562 29 6 0.000002149 -0.000000194 0.000000603 30 6 0.000001622 -0.000000168 0.000000426 31 6 0.000002668 -0.000000280 0.000000739 32 1 -0.000001663 -0.000000164 -0.000000742 33 1 -0.000001849 -0.000000396 -0.000001014 34 1 -0.000001492 0.000000744 0.000000094 35 1 -0.000000702 0.000001415 0.000000967 36 1 0.000000348 -0.000000127 0.000000022 37 1 -0.000000115 -0.000000180 -0.000000208 38 1 0.000000708 -0.000000293 0.000000008 39 1 0.000001629 -0.000000346 0.000000297 40 1 0.000002538 -0.000000169 0.000000770 41 1 0.000001618 -0.000000126 0.000000479 42 1 -0.000000228 -0.000000632 -0.000000624 43 1 -0.000000662 -0.000000795 -0.000000915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003109 RMS 0.000000888 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 0.000000018 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= -3.00D-11 DEPred=-5.63D-12 R= 5.33D+00 Trust test= 5.33D+00 RLast= 9.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-6.28519927D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 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-3.13765 D63 -3.10149 0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07503 -0.00000 0.00000 -0.00004 -0.00004 -3.07508 D80 0.06711 -0.00000 0.00000 -0.00004 -0.00004 0.06707 D81 0.07815 -0.00000 0.00000 -0.00005 -0.00005 0.07811 D82 -3.06289 -0.00000 0.00000 -0.00004 -0.00004 -3.06293 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.171456D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233487 5.334818 7.763218 2 9 0 -0.209881 7.357441 1.458848 3 9 0 3.035379 10.100014 4.839441 4 8 0 2.786685 5.893094 5.091418 5 1 0 1.841226 5.708165 5.039603 6 7 0 4.846992 6.242497 1.499958 7 7 0 4.806157 8.242559 2.548194 8 7 0 4.711676 7.233169 3.441761 9 7 0 1.918375 7.707936 8.768187 10 7 0 -0.159770 9.190525 15.909505 11 6 0 4.889048 7.595874 1.403997 12 6 0 4.725136 6.052928 2.797279 13 6 0 4.466993 7.506998 4.832558 14 6 0 2.978498 7.285977 5.179772 15 6 0 2.077010 8.054422 4.163792 16 6 0 1.283489 7.344918 3.263292 17 6 0 0.549882 8.050008 2.326601 18 6 0 0.525035 9.443447 2.307307 19 6 0 1.348604 10.127429 3.174046 20 6 0 2.124181 9.440045 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252300 7.097362 7.625953 23 6 0 1.777292 5.495467 9.377439 24 6 0 1.657977 6.836584 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068345 6.441361 12.147556 27 6 0 0.700260 6.918349 13.391481 28 6 0 0.530012 8.292025 13.583791 29 6 0 0.732300 9.179791 12.523080 30 6 0 1.099841 8.692676 11.283600 31 6 0 0.149368 8.788418 14.867561 32 1 0 4.989776 8.118166 0.467341 33 1 0 4.646986 5.111134 3.311737 34 1 0 1.269200 6.266394 3.229063 35 1 0 -0.182948 9.937114 1.649701 36 1 0 2.643798 8.886339 6.628800 37 1 0 1.608254 4.622605 9.985546 38 1 0 1.201663 5.377077 12.017771 39 1 0 0.545621 6.235927 14.214075 40 1 0 0.599977 10.240740 12.676289 41 1 0 1.258143 9.368513 10.456552 42 1 0 4.749545 8.536209 5.018568 43 1 0 5.061621 6.838383 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414288 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331055 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325028 14.566544 11.557788 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669308 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370549 4.865592 4.822124 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170585 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054425 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803774 8.406158 7.283019 7.187344 27 C 6.044477 11.975345 9.418766 8.619476 8.515880 28 C 6.747294 12.183396 9.274122 9.108669 9.022126 29 C 6.300292 11.252818 8.073989 8.381676 8.323722 30 C 4.995343 10.001199 6.874161 7.001873 6.960205 31 C 8.169615 13.489639 10.517250 10.531445 10.437390 32 H 8.280940 5.347731 5.182918 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348769 34 H 4.728239 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835367 8.786187 7.124110 7.015233 39 H 6.728629 12.826706 10.440969 9.400148 9.280520 40 H 7.132650 11.610352 8.207751 9.011881 8.966823 41 H 4.947326 9.335855 5.936800 6.572643 6.563648 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033138 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434647 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594225 13.649163 18 C 5.438492 4.452883 4.868293 6.833473 13.621773 19 C 5.489442 3.987368 4.445072 6.121519 12.858651 20 C 4.917706 3.302698 3.456259 5.022378 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903988 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487393 7.959846 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299958 10.457691 9.470569 3.707681 4.818551 27 C 12.611918 11.669996 10.732544 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127144 10.815409 10.104214 4.203850 3.501968 30 C 10.759376 9.499827 8.756138 2.822590 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242829 5.345090 5.871980 7.749686 14.279354 36 H 6.176486 4.662789 4.143224 2.547911 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686682 38 H 11.165204 10.529780 9.450567 4.062805 5.616180 39 H 13.422019 12.580601 11.592810 5.805942 3.478751 40 H 12.606882 11.147332 10.546472 4.840096 3.483368 41 H 10.142602 8.740613 8.105176 2.458454 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681713 3.823938 2.389019 18 C 4.824324 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813089 7.231809 5.651257 4.719029 5.815514 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461009 10.047421 8.136067 7.274068 8.207304 27 C 12.716319 11.365989 9.369629 8.529811 9.398741 28 C 12.955045 11.788192 9.628092 8.811058 9.549137 29 C 11.975866 10.968647 8.711504 7.909242 8.541217 30 C 10.638027 9.598368 7.372889 6.539485 7.214838 31 C 14.323208 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075988 2.843494 3.317130 3.999215 34 H 4.266343 3.489341 3.786314 2.786846 2.173320 35 H 5.591683 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662629 37 H 9.656445 7.964419 6.560899 5.662737 6.774210 38 H 11.453038 9.893893 8.174732 7.318420 8.343824 39 H 13.594591 12.159156 10.247226 9.414888 10.327645 40 H 12.347308 11.495632 9.162493 8.401533 8.912026 41 H 9.913348 9.037566 6.737304 5.927983 6.480447 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516883 7.602629 7.966542 7.359497 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384471 26 C 8.932684 9.965324 10.302339 9.705128 8.691416 27 C 10.153932 11.123616 11.369509 10.729143 9.772010 28 C 10.391219 11.259808 11.335117 10.601961 9.725824 29 C 9.455911 10.260501 10.221276 9.417127 8.582262 30 C 8.134833 8.996850 9.025956 8.239251 7.335584 31 C 11.748574 12.569063 12.582932 11.830867 11.007345 32 H 4.706571 4.813954 5.007570 4.962007 4.780688 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259832 8.457345 9.130676 8.761680 7.655359 38 H 8.973294 10.074133 10.549232 10.039866 8.983859 39 H 11.031498 12.025096 12.331250 11.733320 10.765462 40 H 9.872056 10.579123 10.399859 9.532361 8.788154 41 H 7.472520 8.266570 8.182497 7.322501 6.456856 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719849 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785637 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092270 4.153500 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319031 6.721280 7.304545 8.753985 34 H 3.869497 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126265 8.866190 9.894421 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192243 4.832317 2.704943 2.735572 2.158525 39 H 8.138344 6.859896 5.045625 4.640086 3.394282 40 H 6.933623 6.173887 5.897974 4.612335 3.394990 41 H 4.460961 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482146 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434496 13.670146 13.854998 12.829419 11.508827 33 H 9.625376 10.974694 11.514453 10.804054 9.431875 34 H 8.922469 10.199189 10.576860 9.754737 8.413744 35 H 11.135124 12.155756 12.068021 10.938080 9.798275 36 H 6.238320 7.306448 7.293367 6.203425 4.908001 37 H 2.876397 4.206576 5.251154 5.289076 4.302197 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292290 9.440331 9.551289 8.536402 7.252271 43 H 7.806092 9.058923 9.422073 8.615460 7.289876 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961156 4.989875 3.570840 0.000000 35 H 13.271841 5.609244 7.027142 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506865 5.821173 37 H 6.581521 10.688773 7.349305 6.961829 10.046827 38 H 4.567918 12.460971 9.366750 8.833846 11.410871 39 H 2.664446 14.569352 11.702449 11.008859 13.118426 40 H 2.667201 13.146637 11.418668 10.270996 11.058517 41 H 4.585073 10.736516 8.980975 7.865103 8.942073 42 H 10.873265 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590576 2.205557 0.000000 39 H 8.304422 4.648919 2.447808 0.000000 40 H 6.525621 6.310322 4.944784 4.290253 0.000000 41 H 4.099295 4.782056 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459103 10.369263 8.874966 43 H 3.380085 6.114650 7.755305 9.875835 9.147319 41 42 43 41 H 0.000000 42 H 6.515695 0.000000 43 H 6.775993 1.779837 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): 0.3357449 0.0584791 0.0557241 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 2822.9052016124 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 = 2822.8699839385 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2470 2418. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1928 1813. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000560 -0.000000134 -0.000000337 2 9 -0.000001626 0.000001465 0.000000657 3 9 0.000000215 -0.000000046 0.000000033 4 8 -0.000001089 -0.000000008 -0.000000375 5 1 -0.000001144 0.000000343 -0.000000132 6 7 -0.000002027 -0.000000256 -0.000000919 7 7 -0.000001094 -0.000000347 -0.000000683 8 7 -0.000001083 -0.000000449 -0.000000755 9 7 0.000000557 -0.000000149 0.000000081 10 7 0.000003101 -0.000000309 0.000000871 11 6 -0.000001502 -0.000000235 -0.000000770 12 6 -0.000001698 -0.000000349 -0.000000932 13 6 -0.000000607 -0.000000519 -0.000000666 14 6 -0.000000569 -0.000000089 -0.000000240 15 6 -0.000000636 0.000000419 0.000000079 16 6 -0.000001151 0.000000726 0.000000200 17 6 -0.000001174 0.000001035 0.000000495 18 6 -0.000000685 0.000001128 0.000000694 19 6 -0.000000169 0.000000693 0.000000598 20 6 -0.000000189 0.000000412 0.000000218 21 6 -0.000000036 -0.000000122 -0.000000106 22 6 0.000000087 -0.000000095 -0.000000084 23 6 0.000000043 -0.000000151 -0.000000118 24 6 0.000000512 -0.000000176 0.000000053 25 6 0.000001111 -0.000000208 0.000000229 26 6 0.000001117 -0.000000261 0.000000166 27 6 0.000001640 -0.000000280 0.000000343 28 6 0.000002142 -0.000000260 0.000000543 29 6 0.000002120 -0.000000212 0.000000602 30 6 0.000001613 -0.000000180 0.000000449 31 6 0.000002679 -0.000000304 0.000000698 32 1 -0.000001663 -0.000000163 -0.000000744 33 1 -0.000001860 -0.000000391 -0.000001005 34 1 -0.000001494 0.000000745 0.000000096 35 1 -0.000000734 0.000001426 0.000000942 36 1 0.000000358 -0.000000126 0.000000019 37 1 -0.000000109 -0.000000194 -0.000000193 38 1 0.000000732 -0.000000302 0.000000005 39 1 0.000001640 -0.000000343 0.000000299 40 1 0.000002527 -0.000000184 0.000000766 41 1 0.000001597 -0.000000128 0.000000469 42 1 -0.000000220 -0.000000637 -0.000000623 43 1 -0.000000671 -0.000000787 -0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003101 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000017 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= 3.68D-11 DEPred=-5.17D-12 R=-7.12D+00 Trust test=-7.12D+00 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-5.78013147D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00376 D9 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 0.00000 0.00000 0.00000 0.00000 -0.01234 D11 3.13179 0.00000 0.00000 0.00000 0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 -0.00000 0.00000 -0.00000 -0.00000 -3.03366 D14 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02373 0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 0.00000 0.00000 0.00000 0.00000 -0.12026 D20 1.74902 0.00000 0.00000 0.00000 0.00000 1.74902 D21 -0.35856 -0.00000 0.00000 0.00000 0.00000 -0.35856 D22 -2.45076 -0.00000 0.00000 0.00000 0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93627 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 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0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07508 0.00000 0.00000 0.00004 0.00004 -3.07503 D80 0.06707 0.00000 0.00000 0.00004 0.00004 0.06711 D81 0.07811 0.00000 0.00000 0.00004 0.00004 0.07815 D82 -3.06293 0.00000 0.00000 0.00004 0.00004 -3.06289 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.751791D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233473 5.334818 7.763214 2 9 0 -0.209880 7.357461 1.458846 3 9 0 3.035393 10.100012 4.839443 4 8 0 2.786676 5.893094 5.091416 5 1 0 1.841216 5.708170 5.039600 6 7 0 4.846987 6.242488 1.499958 7 7 0 4.806164 8.242548 2.548195 8 7 0 4.711675 7.233158 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159767 9.190522 15.909507 11 6 0 4.889052 7.595864 1.403998 12 6 0 4.725129 6.052918 2.797279 13 6 0 4.466993 7.506988 4.832559 14 6 0 2.978496 7.285975 5.179772 15 6 0 2.077014 8.054427 4.163792 16 6 0 1.283489 7.344928 3.263291 17 6 0 0.549886 8.050023 2.326600 18 6 0 0.525047 9.443462 2.307307 19 6 0 1.348620 10.127438 3.174047 20 6 0 2.124192 9.440050 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252295 7.097362 7.625952 23 6 0 1.777280 5.495467 9.377437 24 6 0 1.657972 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068389 6.441364 12.147566 27 6 0 0.700304 6.918352 13.391492 28 6 0 0.530013 8.292024 13.583792 29 6 0 0.732256 9.179787 12.523070 30 6 0 1.099796 8.692672 11.283589 31 6 0 0.149370 8.788415 14.867563 32 1 0 4.989784 8.118156 0.467343 33 1 0 4.646972 5.111124 3.311737 34 1 0 1.269194 6.266404 3.229061 35 1 0 -0.182933 9.937134 1.649701 36 1 0 2.643805 8.886338 6.628801 37 1 0 1.608235 4.622607 9.985543 38 1 0 1.201744 5.377084 12.017790 39 1 0 0.545701 6.235932 14.214095 40 1 0 0.599898 10.240732 12.676271 41 1 0 1.258064 9.368507 10.456532 42 1 0 4.749551 8.536198 5.018570 43 1 0 5.061617 6.838370 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847094 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621907 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325027 14.566545 11.557791 11.686986 11.588166 11 C 7.252866 5.104797 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007691 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322085 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625454 2.776588 2.478974 17 C 6.305836 1.345320 4.085901 4.159300 3.809485 18 C 7.040354 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421194 4.343519 24 C 2.555758 8.514424 6.054426 4.884879 4.846670 25 C 3.984066 9.734892 7.056298 6.340605 6.278204 26 C 4.669519 10.803793 8.406157 7.283019 7.187351 27 C 6.044476 11.975362 9.418766 8.619476 8.515886 28 C 6.747293 12.183397 9.274124 9.108668 9.022127 29 C 6.300291 11.252802 8.073994 8.381675 8.323716 30 C 4.995342 10.001181 6.874166 7.001872 6.960198 31 C 8.169614 13.489640 10.517253 10.531444 10.437390 32 H 8.280940 5.347733 5.182920 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069032 38 H 4.378089 10.835400 8.786182 7.124109 7.015246 39 H 6.728628 12.826734 10.440966 9.400147 9.280531 40 H 7.132649 11.610324 8.207759 9.011880 8.966813 41 H 4.947326 9.335820 5.936808 6.572642 6.563634 42 H 4.910454 6.217476 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256894 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177075 2.852587 4.620137 12.010650 16 C 4.125922 3.704905 3.434648 5.553263 12.861415 17 C 4.734511 4.266388 4.385355 6.594225 13.649165 18 C 5.438493 4.452884 4.868293 6.833473 13.621776 19 C 5.489443 3.987369 4.445072 6.121519 12.858654 20 C 4.917707 3.302699 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903990 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487391 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378389 2.432346 5.372533 26 C 11.299952 10.457683 9.470560 3.707680 4.818551 27 C 12.611913 11.669990 10.732536 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127149 10.815418 10.104222 4.203852 3.501967 30 C 10.759381 9.499836 8.756147 2.822592 4.820111 31 C 14.395909 13.181446 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313439 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242830 5.345091 5.871980 7.749686 14.279357 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225978 8.868194 7.698532 3.331277 7.686679 38 H 11.165192 10.529765 9.450550 4.062802 5.616180 39 H 13.422011 12.580591 11.592798 5.805941 3.478751 40 H 12.606890 11.147346 10.546486 4.840098 3.483368 41 H 10.142612 8.740629 8.105193 2.458458 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964199 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560578 0.000000 16 C 4.064483 3.705582 3.552965 2.559184 1.394264 17 C 4.459351 4.652162 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020493 6.142932 7.002075 26 C 11.461003 10.047413 8.136055 7.274066 8.207310 27 C 12.716314 11.365981 9.369620 8.529810 9.398746 28 C 12.955046 11.788191 9.628093 8.811059 9.549139 29 C 11.975873 10.968653 8.711514 7.909245 8.541214 30 C 10.638034 9.598375 7.372900 6.539487 7.214833 31 C 14.323210 13.195161 10.999329 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656445 7.964418 6.560900 5.662737 6.774210 38 H 11.453026 9.893878 8.174711 7.318416 8.343833 39 H 13.594583 12.159144 10.247211 9.414886 10.327653 40 H 12.347320 11.495642 9.162511 8.401537 8.912019 41 H 9.913361 9.037579 6.737326 5.927987 6.480437 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817183 8.813712 9.057130 8.390308 7.384472 26 C 8.932695 9.965340 10.302354 9.705138 8.691421 27 C 10.153942 11.123630 11.369523 10.729153 9.772015 28 C 10.391220 11.259810 11.335119 10.601964 9.725826 29 C 9.455902 10.260488 10.221265 9.417121 8.582260 30 C 8.134823 8.996836 9.025943 8.239244 7.335581 31 C 11.748575 12.569065 12.582934 11.830870 11.007347 32 H 4.706573 4.813956 5.007572 4.962010 4.780690 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892706 2.680177 37 H 7.259833 8.457345 9.130676 8.761681 7.655359 38 H 8.973313 10.074159 10.549257 10.039882 8.983867 39 H 11.031514 12.025118 12.331272 11.733335 10.765470 40 H 9.872040 10.579102 10.399839 9.532349 8.788150 41 H 7.472499 8.266542 8.182469 7.322484 6.456848 42 H 4.063707 5.012010 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103747 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500890 1.397179 27 C 7.205672 5.973455 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153502 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213698 32 H 6.491696 7.731853 9.827942 9.944956 11.274136 33 H 4.645834 5.319029 6.721277 7.304542 8.753983 34 H 3.869497 4.581444 6.217316 6.556874 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894423 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192238 4.832313 2.704944 2.735571 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933628 6.173889 5.897972 4.612335 3.394989 41 H 4.460967 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482144 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709090 32 H 12.434492 13.670143 13.855000 12.829426 11.508834 33 H 9.625366 10.974686 11.514451 10.804059 9.431881 34 H 8.922481 10.199199 10.576860 9.754727 8.413732 35 H 11.135141 12.155773 12.068023 10.938066 9.798259 36 H 6.238317 7.306446 7.293368 6.203430 4.908006 37 H 2.876397 4.206575 5.251150 5.289071 4.302193 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292277 9.440320 9.551290 8.536415 7.252286 43 H 7.806075 9.058909 9.422072 8.615474 7.289891 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961157 4.989876 3.570839 0.000000 35 H 13.271844 5.609247 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821173 37 H 6.581517 10.688773 7.349303 6.961829 10.046828 38 H 4.567918 12.460961 9.366733 8.833866 11.410901 39 H 2.664446 14.569345 11.702437 11.008875 13.118452 40 H 2.667201 13.146648 11.418677 10.270979 11.058491 41 H 4.585073 10.736527 8.980986 7.865081 8.942040 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590569 2.205561 0.000000 39 H 8.304419 4.648919 2.447809 0.000000 40 H 6.525629 6.310317 4.944784 4.290253 0.000000 41 H 4.099304 4.782052 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459079 10.369245 8.874989 43 H 3.380085 6.114650 7.755274 9.875812 9.147342 41 42 43 41 H 0.000000 42 H 6.515724 0.000000 43 H 6.776023 1.779837 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): 0.3357451 0.0584791 0.0557241 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 2822.9051817742 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 = 2822.8699641009 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 55. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3432 1155. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2482. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2962 851. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000460 -0.000000119 -0.000000251 2 9 -0.000001642 0.000001441 0.000000642 3 9 0.000000279 -0.000000035 0.000000077 4 8 -0.000001082 0.000000032 -0.000000391 5 1 -0.000001179 0.000000326 -0.000000140 6 7 -0.000001963 -0.000000226 -0.000000939 7 7 -0.000000963 -0.000000361 -0.000000668 8 7 -0.000001134 -0.000000413 -0.000000786 9 7 0.000000583 -0.000000137 0.000000087 10 7 0.000003108 -0.000000320 0.000000845 11 6 -0.000001635 -0.000000251 -0.000000785 12 6 -0.000001677 -0.000000365 -0.000000904 13 6 -0.000000633 -0.000000516 -0.000000669 14 6 -0.000000621 -0.000000037 -0.000000297 15 6 -0.000000622 0.000000306 0.000000083 16 6 -0.000001095 0.000000744 0.000000243 17 6 -0.000001137 0.000001150 0.000000538 18 6 -0.000000705 0.000001083 0.000000692 19 6 -0.000000267 0.000000755 0.000000485 20 6 -0.000000203 0.000000307 0.000000253 21 6 -0.000000045 -0.000000090 -0.000000105 22 6 -0.000000004 -0.000000137 -0.000000086 23 6 -0.000000030 -0.000000189 -0.000000167 24 6 0.000000605 -0.000000174 0.000000054 25 6 0.000001092 -0.000000206 0.000000216 26 6 0.000001108 -0.000000277 0.000000182 27 6 0.000001615 -0.000000310 0.000000331 28 6 0.000002139 -0.000000265 0.000000561 29 6 0.000002148 -0.000000194 0.000000602 30 6 0.000001622 -0.000000169 0.000000426 31 6 0.000002669 -0.000000281 0.000000738 32 1 -0.000001663 -0.000000164 -0.000000742 33 1 -0.000001850 -0.000000395 -0.000001014 34 1 -0.000001492 0.000000744 0.000000094 35 1 -0.000000703 0.000001416 0.000000966 36 1 0.000000348 -0.000000127 0.000000021 37 1 -0.000000115 -0.000000181 -0.000000208 38 1 0.000000709 -0.000000294 0.000000008 39 1 0.000001629 -0.000000346 0.000000297 40 1 0.000002538 -0.000000170 0.000000769 41 1 0.000001617 -0.000000127 0.000000479 42 1 -0.000000227 -0.000000632 -0.000000624 43 1 -0.000000663 -0.000000795 -0.000000916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003108 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000016 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= -3.14D-11 DEPred=-4.75D-12 R= 6.60D+00 Trust test= 6.60D+00 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-5.30702270D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19255 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 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-3.13765 D63 -3.10149 0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07503 -0.00000 0.00000 -0.00004 -0.00004 -3.07507 D80 0.06711 -0.00000 0.00000 -0.00004 -0.00004 0.06707 D81 0.07815 -0.00000 0.00000 -0.00004 -0.00004 0.07811 D82 -3.06289 -0.00000 0.00000 -0.00004 -0.00004 -3.06293 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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=-4.366148D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233487 5.334818 7.763218 2 9 0 -0.209881 7.357442 1.458848 3 9 0 3.035380 10.100013 4.839441 4 8 0 2.786685 5.893094 5.091418 5 1 0 1.841226 5.708165 5.039603 6 7 0 4.846992 6.242497 1.499958 7 7 0 4.806158 8.242558 2.548194 8 7 0 4.711676 7.233168 3.441761 9 7 0 1.918375 7.707936 8.768187 10 7 0 -0.159770 9.190525 15.909505 11 6 0 4.889048 7.595874 1.403997 12 6 0 4.725136 6.052928 2.797279 13 6 0 4.466993 7.506997 4.832558 14 6 0 2.978498 7.285977 5.179772 15 6 0 2.077010 8.054422 4.163792 16 6 0 1.283489 7.344919 3.263292 17 6 0 0.549882 8.050008 2.326601 18 6 0 0.525036 9.443447 2.307307 19 6 0 1.348605 10.127429 3.174046 20 6 0 2.124182 9.440046 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252299 7.097362 7.625953 23 6 0 1.777291 5.495467 9.377439 24 6 0 1.657977 6.836584 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068347 6.441361 12.147556 27 6 0 0.700262 6.918349 13.391481 28 6 0 0.530012 8.292025 13.583791 29 6 0 0.732298 9.179791 12.523080 30 6 0 1.099840 8.692675 11.283599 31 6 0 0.149368 8.788418 14.867561 32 1 0 4.989776 8.118166 0.467341 33 1 0 4.646985 5.111133 3.311737 34 1 0 1.269200 6.266395 3.229063 35 1 0 -0.182948 9.937115 1.649701 36 1 0 2.643798 8.886339 6.628800 37 1 0 1.608254 4.622605 9.985546 38 1 0 1.201667 5.377077 12.017772 39 1 0 0.545624 6.235927 14.214076 40 1 0 0.599973 10.240739 12.676288 41 1 0 1.258140 9.368512 10.456551 42 1 0 4.749545 8.536209 5.018568 43 1 0 5.061621 6.838382 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414288 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331055 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325028 14.566544 11.557788 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370549 4.865592 4.822124 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170585 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054425 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803775 8.406158 7.283019 7.187344 27 C 6.044477 11.975346 9.418766 8.619476 8.515880 28 C 6.747294 12.183396 9.274122 9.108669 9.022126 29 C 6.300292 11.252817 8.073989 8.381676 8.323721 30 C 4.995343 10.001198 6.874161 7.001873 6.960205 31 C 8.169615 13.489639 10.517250 10.531445 10.437390 32 H 8.280940 5.347731 5.182918 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348769 34 H 4.728239 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835368 8.786186 7.124110 7.015234 39 H 6.728629 12.826707 10.440968 9.400148 9.280521 40 H 7.132650 11.610351 8.207751 9.011881 8.966823 41 H 4.947326 9.335853 5.936801 6.572643 6.563647 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033138 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434647 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594225 13.649163 18 C 5.438492 4.452883 4.868293 6.833473 13.621774 19 C 5.489442 3.987368 4.445072 6.121519 12.858651 20 C 4.917706 3.302698 3.456259 5.022378 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299958 10.457691 9.470569 3.707681 4.818551 27 C 12.611918 11.669996 10.732544 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127144 10.815410 10.104214 4.203850 3.501968 30 C 10.759376 9.499827 8.756138 2.822590 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242829 5.345090 5.871980 7.749686 14.279354 36 H 6.176486 4.662789 4.143224 2.547911 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686682 38 H 11.165203 10.529779 9.450567 4.062805 5.616180 39 H 13.422019 12.580601 11.592810 5.805942 3.478751 40 H 12.606882 11.147332 10.546472 4.840096 3.483368 41 H 10.142603 8.740613 8.105177 2.458454 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681713 3.823938 2.389019 18 C 4.824324 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813089 7.231809 5.651257 4.719029 5.815514 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461009 10.047421 8.136066 7.274068 8.207305 27 C 12.716319 11.365988 9.369629 8.529811 9.398741 28 C 12.955045 11.788192 9.628092 8.811058 9.549137 29 C 11.975866 10.968648 8.711505 7.909243 8.541217 30 C 10.638027 9.598369 7.372889 6.539485 7.214838 31 C 14.323208 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075988 2.843494 3.317130 3.999215 34 H 4.266343 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662629 37 H 9.656445 7.964419 6.560899 5.662737 6.774210 38 H 11.453038 9.893892 8.174731 7.318420 8.343824 39 H 13.594591 12.159155 10.247226 9.414888 10.327645 40 H 12.347309 11.495632 9.162494 8.401533 8.912026 41 H 9.913349 9.037567 6.737305 5.927983 6.480447 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516883 7.602629 7.966542 7.359497 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384471 26 C 8.932684 9.965325 10.302340 9.705129 8.691416 27 C 10.153932 11.123616 11.369509 10.729144 9.772010 28 C 10.391219 11.259808 11.335117 10.601961 9.725824 29 C 9.455910 10.260500 10.221276 9.417127 8.582262 30 C 8.134833 8.996849 9.025956 8.239251 7.335584 31 C 11.748574 12.569063 12.582932 11.830867 11.007345 32 H 4.706571 4.813954 5.007570 4.962007 4.780688 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259832 8.457345 9.130676 8.761680 7.655359 38 H 8.973295 10.074134 10.549233 10.039867 8.983860 39 H 11.031499 12.025097 12.331251 11.733321 10.765462 40 H 9.872055 10.579122 10.399859 9.532360 8.788154 41 H 7.472520 8.266569 8.182495 7.322501 6.456856 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719849 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785637 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092270 4.153500 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319031 6.721280 7.304544 8.753985 34 H 3.869497 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126265 8.866190 9.894421 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192243 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640086 3.394282 40 H 6.933624 6.173888 5.897974 4.612335 3.394990 41 H 4.460961 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482146 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434496 13.670146 13.854998 12.829419 11.508828 33 H 9.625375 10.974694 11.514453 10.804054 9.431876 34 H 8.922470 10.199190 10.576860 9.754737 8.413743 35 H 11.135124 12.155756 12.068021 10.938080 9.798274 36 H 6.238320 7.306448 7.293367 6.203425 4.908001 37 H 2.876397 4.206576 5.251153 5.289076 4.302197 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292290 9.440330 9.551289 8.536402 7.252272 43 H 7.806091 9.058922 9.422073 8.615461 7.289876 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961156 4.989875 3.570840 0.000000 35 H 13.271841 5.609245 7.027142 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506865 5.821173 37 H 6.581521 10.688773 7.349305 6.961829 10.046827 38 H 4.567918 12.460971 9.366749 8.833847 11.410872 39 H 2.664446 14.569352 11.702449 11.008859 13.118427 40 H 2.667201 13.146637 11.418668 10.270995 11.058516 41 H 4.585073 10.736517 8.980975 7.865102 8.942072 42 H 10.873265 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590575 2.205557 0.000000 39 H 8.304422 4.648919 2.447808 0.000000 40 H 6.525622 6.310321 4.944784 4.290253 0.000000 41 H 4.099295 4.782056 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459102 10.369262 8.874967 43 H 3.380085 6.114650 7.755304 9.875834 9.147320 41 42 43 41 H 0.000000 42 H 6.515696 0.000000 43 H 6.775994 1.779837 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): 0.3357449 0.0584791 0.0557241 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 2822.9052011202 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 = 2822.8699834464 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000037 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2145 410. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2867 2675. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000556 -0.000000134 -0.000000333 2 9 -0.000001626 0.000001464 0.000000657 3 9 0.000000217 -0.000000045 0.000000035 4 8 -0.000001089 -0.000000007 -0.000000376 5 1 -0.000001145 0.000000342 -0.000000132 6 7 -0.000002024 -0.000000255 -0.000000920 7 7 -0.000001089 -0.000000347 -0.000000682 8 7 -0.000001085 -0.000000447 -0.000000757 9 7 0.000000559 -0.000000148 0.000000081 10 7 0.000003101 -0.000000309 0.000000870 11 6 -0.000001507 -0.000000235 -0.000000771 12 6 -0.000001698 -0.000000350 -0.000000931 13 6 -0.000000608 -0.000000519 -0.000000666 14 6 -0.000000571 -0.000000086 -0.000000243 15 6 -0.000000636 0.000000415 0.000000079 16 6 -0.000001149 0.000000727 0.000000202 17 6 -0.000001172 0.000001040 0.000000497 18 6 -0.000000686 0.000001126 0.000000694 19 6 -0.000000173 0.000000695 0.000000594 20 6 -0.000000190 0.000000408 0.000000219 21 6 -0.000000036 -0.000000120 -0.000000106 22 6 0.000000083 -0.000000097 -0.000000084 23 6 0.000000040 -0.000000152 -0.000000120 24 6 0.000000516 -0.000000176 0.000000053 25 6 0.000001110 -0.000000208 0.000000228 26 6 0.000001117 -0.000000261 0.000000167 27 6 0.000001639 -0.000000281 0.000000342 28 6 0.000002142 -0.000000260 0.000000544 29 6 0.000002121 -0.000000211 0.000000603 30 6 0.000001613 -0.000000179 0.000000448 31 6 0.000002679 -0.000000303 0.000000699 32 1 -0.000001663 -0.000000163 -0.000000744 33 1 -0.000001860 -0.000000391 -0.000001005 34 1 -0.000001493 0.000000745 0.000000096 35 1 -0.000000732 0.000001425 0.000000943 36 1 0.000000358 -0.000000126 0.000000019 37 1 -0.000000110 -0.000000193 -0.000000194 38 1 0.000000731 -0.000000302 0.000000005 39 1 0.000001639 -0.000000343 0.000000299 40 1 0.000002527 -0.000000183 0.000000766 41 1 0.000001598 -0.000000128 0.000000469 42 1 -0.000000220 -0.000000637 -0.000000623 43 1 -0.000000671 -0.000000788 -0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003101 RMS 0.000000888 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 0.000000016 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= 1.82D-12 DEPred=-4.37D-12 R=-4.17D-01 Trust test=-4.17D-01 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-4.87532271D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00376 D9 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 0.00000 0.00000 0.00000 0.00000 -0.01234 D11 3.13179 0.00000 0.00000 0.00000 0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 -0.00000 0.00000 -0.00000 -0.00000 -3.03366 D14 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02373 0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 0.00000 0.00000 0.00000 0.00000 -0.12026 D20 1.74902 0.00000 0.00000 0.00000 0.00000 1.74902 D21 -0.35856 -0.00000 0.00000 0.00000 0.00000 -0.35856 D22 -2.45076 -0.00000 0.00000 0.00000 0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 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0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07507 0.00000 0.00000 0.00004 0.00004 -3.07504 D80 0.06707 0.00000 0.00000 0.00004 0.00004 0.06710 D81 0.07811 0.00000 0.00000 0.00004 0.00004 0.07815 D82 -3.06293 0.00000 0.00000 0.00004 0.00004 -3.06289 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.006813D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233473 5.334818 7.763215 2 9 0 -0.209880 7.357460 1.458846 3 9 0 3.035393 10.100012 4.839443 4 8 0 2.786677 5.893094 5.091416 5 1 0 1.841216 5.708169 5.039600 6 7 0 4.846987 6.242488 1.499958 7 7 0 4.806163 8.242549 2.548195 8 7 0 4.711675 7.233159 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159767 9.190522 15.909507 11 6 0 4.889052 7.595865 1.403998 12 6 0 4.725129 6.052919 2.797279 13 6 0 4.466993 7.506989 4.832559 14 6 0 2.978496 7.285975 5.179772 15 6 0 2.077014 8.054427 4.163792 16 6 0 1.283489 7.344928 3.263291 17 6 0 0.549886 8.050022 2.326600 18 6 0 0.525047 9.443461 2.307307 19 6 0 1.348619 10.127438 3.174047 20 6 0 2.124192 9.440050 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252295 7.097362 7.625952 23 6 0 1.777280 5.495467 9.377437 24 6 0 1.657973 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068387 6.441364 12.147566 27 6 0 0.700302 6.918351 13.391492 28 6 0 0.530013 8.292024 13.583792 29 6 0 0.732258 9.179787 12.523071 30 6 0 1.099798 8.692672 11.283590 31 6 0 0.149370 8.788415 14.867563 32 1 0 4.989784 8.118157 0.467343 33 1 0 4.646972 5.111124 3.311737 34 1 0 1.269194 6.266404 3.229061 35 1 0 -0.182934 9.937133 1.649701 36 1 0 2.643805 8.886338 6.628801 37 1 0 1.608236 4.622607 9.985543 38 1 0 1.201741 5.377084 12.017789 39 1 0 0.545698 6.235931 14.214094 40 1 0 0.599901 10.240733 12.676272 41 1 0 1.258067 9.368507 10.456533 42 1 0 4.749550 8.536198 5.018570 43 1 0 5.061617 6.838370 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847094 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621907 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325027 14.566545 11.557791 11.686986 11.588166 11 C 7.252866 5.104797 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007691 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322085 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625454 2.776588 2.478974 17 C 6.305836 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421194 4.343519 24 C 2.555758 8.514424 6.054426 4.884879 4.846670 25 C 3.984066 9.734892 7.056298 6.340605 6.278204 26 C 4.669519 10.803792 8.406157 7.283019 7.187351 27 C 6.044476 11.975362 9.418766 8.619476 8.515886 28 C 6.747293 12.183397 9.274124 9.108668 9.022127 29 C 6.300291 11.252803 8.073994 8.381675 8.323716 30 C 4.995342 10.001182 6.874166 7.001872 6.960199 31 C 8.169614 13.489640 10.517252 10.531444 10.437390 32 H 8.280940 5.347733 5.182920 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069032 38 H 4.378089 10.835398 8.786182 7.124109 7.015246 39 H 6.728628 12.826733 10.440966 9.400147 9.280530 40 H 7.132649 11.610325 8.207759 9.011880 8.966814 41 H 4.947326 9.335821 5.936808 6.572642 6.563635 42 H 4.910454 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256894 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177075 2.852587 4.620137 12.010650 16 C 4.125922 3.704905 3.434648 5.553263 12.861415 17 C 4.734511 4.266388 4.385355 6.594225 13.649165 18 C 5.438493 4.452884 4.868293 6.833473 13.621776 19 C 5.489443 3.987369 4.445072 6.121519 12.858654 20 C 4.917707 3.302699 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487391 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378389 2.432346 5.372533 26 C 11.299952 10.457684 9.470560 3.707680 4.818551 27 C 12.611913 11.669990 10.732536 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127148 10.815418 10.104222 4.203852 3.501967 30 C 10.759381 9.499835 8.756146 2.822591 4.820111 31 C 14.395909 13.181446 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242830 5.345091 5.871980 7.749686 14.279357 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225978 8.868194 7.698532 3.331277 7.686679 38 H 11.165192 10.529766 9.450550 4.062802 5.616180 39 H 13.422011 12.580591 11.592798 5.805941 3.478751 40 H 12.606890 11.147345 10.546485 4.840098 3.483368 41 H 10.142612 8.740628 8.105192 2.458458 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964199 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560578 0.000000 16 C 4.064483 3.705582 3.552965 2.559184 1.394264 17 C 4.459351 4.652162 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020493 6.142932 7.002075 26 C 11.461003 10.047413 8.136056 7.274066 8.207310 27 C 12.716314 11.365982 9.369620 8.529810 9.398746 28 C 12.955046 11.788191 9.628093 8.811059 9.549139 29 C 11.975872 10.968653 8.711514 7.909245 8.541214 30 C 10.638034 9.598374 7.372899 6.539487 7.214833 31 C 14.323210 13.195161 10.999329 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656445 7.964418 6.560900 5.662737 6.774210 38 H 11.453027 9.893878 8.174711 7.318416 8.343832 39 H 13.594583 12.159145 10.247212 9.414886 10.327653 40 H 12.347319 11.495642 9.162510 8.401536 8.912020 41 H 9.913360 9.037578 6.737325 5.927987 6.480437 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817183 8.813712 9.057130 8.390308 7.384472 26 C 8.932695 9.965339 10.302353 9.705138 8.691421 27 C 10.153941 11.123629 11.369522 10.729153 9.772015 28 C 10.391220 11.259810 11.335119 10.601964 9.725826 29 C 9.455902 10.260489 10.221266 9.417122 8.582260 30 C 8.134823 8.996836 9.025944 8.239244 7.335581 31 C 11.748575 12.569064 12.582934 11.830870 11.007347 32 H 4.706573 4.813956 5.007572 4.962010 4.780690 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892706 2.680177 37 H 7.259833 8.457345 9.130676 8.761681 7.655359 38 H 8.973312 10.074158 10.549256 10.039881 8.983866 39 H 11.031514 12.025117 12.331271 11.733334 10.765469 40 H 9.872040 10.579103 10.399840 9.532349 8.788150 41 H 7.472500 8.266543 8.182470 7.322484 6.456848 42 H 4.063707 5.012011 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103747 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500890 1.397179 27 C 7.205672 5.973455 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153501 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213698 32 H 6.491696 7.731853 9.827942 9.944956 11.274136 33 H 4.645834 5.319029 6.721277 7.304543 8.753983 34 H 3.869497 4.581444 6.217316 6.556874 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894423 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192238 4.832314 2.704944 2.735571 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933628 6.173889 5.897972 4.612335 3.394989 41 H 4.460966 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482144 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709090 32 H 12.434492 13.670143 13.854999 12.829425 11.508833 33 H 9.625367 10.974686 11.514451 10.804058 9.431880 34 H 8.922480 10.199199 10.576860 9.754728 8.413733 35 H 11.135141 12.155772 12.068023 10.938067 9.798259 36 H 6.238317 7.306446 7.293368 6.203430 4.908006 37 H 2.876397 4.206575 5.251150 5.289072 4.302194 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292278 9.440321 9.551290 8.536415 7.252286 43 H 7.806075 9.058909 9.422072 8.615473 7.289890 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989876 3.570839 0.000000 35 H 13.271844 5.609247 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821173 37 H 6.581517 10.688773 7.349304 6.961829 10.046828 38 H 4.567918 12.460962 9.366734 8.833866 11.410900 39 H 2.664446 14.569346 11.702437 11.008875 13.118451 40 H 2.667201 13.146647 11.418677 10.270980 11.058493 41 H 4.585073 10.736527 8.980986 7.865082 8.942042 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590570 2.205561 0.000000 39 H 8.304419 4.648919 2.447808 0.000000 40 H 6.525629 6.310317 4.944784 4.290253 0.000000 41 H 4.099304 4.782052 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459080 10.369246 8.874988 43 H 3.380085 6.114650 7.755275 9.875813 9.147341 41 42 43 41 H 0.000000 42 H 6.515723 0.000000 43 H 6.776022 1.779837 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): 0.3357451 0.0584791 0.0557241 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 2822.9051829598 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 = 2822.8699652865 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2962 851. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1928 1813. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000464 -0.000000120 -0.000000255 2 9 -0.000001641 0.000001442 0.000000643 3 9 0.000000276 -0.000000036 0.000000075 4 8 -0.000001082 0.000000030 -0.000000391 5 1 -0.000001178 0.000000326 -0.000000139 6 7 -0.000001966 -0.000000227 -0.000000939 7 7 -0.000000968 -0.000000361 -0.000000669 8 7 -0.000001132 -0.000000415 -0.000000785 9 7 0.000000582 -0.000000138 0.000000087 10 7 0.000003108 -0.000000319 0.000000846 11 6 -0.000001630 -0.000000251 -0.000000784 12 6 -0.000001677 -0.000000364 -0.000000905 13 6 -0.000000632 -0.000000516 -0.000000669 14 6 -0.000000619 -0.000000039 -0.000000295 15 6 -0.000000622 0.000000311 0.000000083 16 6 -0.000001098 0.000000744 0.000000241 17 6 -0.000001138 0.000001146 0.000000536 18 6 -0.000000704 0.000001084 0.000000692 19 6 -0.000000263 0.000000753 0.000000489 20 6 -0.000000203 0.000000311 0.000000251 21 6 -0.000000045 -0.000000092 -0.000000105 22 6 -0.000000000 -0.000000135 -0.000000086 23 6 -0.000000027 -0.000000187 -0.000000165 24 6 0.000000602 -0.000000174 0.000000054 25 6 0.000001093 -0.000000206 0.000000217 26 6 0.000001108 -0.000000276 0.000000181 27 6 0.000001616 -0.000000309 0.000000332 28 6 0.000002139 -0.000000265 0.000000561 29 6 0.000002147 -0.000000195 0.000000602 30 6 0.000001622 -0.000000169 0.000000427 31 6 0.000002669 -0.000000282 0.000000737 32 1 -0.000001663 -0.000000164 -0.000000742 33 1 -0.000001850 -0.000000395 -0.000001013 34 1 -0.000001492 0.000000744 0.000000094 35 1 -0.000000704 0.000001416 0.000000965 36 1 0.000000349 -0.000000127 0.000000021 37 1 -0.000000114 -0.000000181 -0.000000207 38 1 0.000000710 -0.000000294 0.000000008 39 1 0.000001629 -0.000000346 0.000000297 40 1 0.000002537 -0.000000170 0.000000769 41 1 0.000001616 -0.000000127 0.000000479 42 1 -0.000000227 -0.000000632 -0.000000624 43 1 -0.000000663 -0.000000795 -0.000000916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003108 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000015 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= -1.82D-11 DEPred=-4.01D-12 R= 4.54D+00 Trust test= 4.54D+00 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-4.47592811D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19255 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 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-3.13765 D63 -3.10149 0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07504 -0.00000 0.00000 -0.00004 -0.00004 -3.07507 D80 0.06710 -0.00000 0.00000 -0.00004 -0.00004 0.06707 D81 0.07815 -0.00000 0.00000 -0.00004 -0.00004 0.07811 D82 -3.06289 -0.00000 0.00000 -0.00004 -0.00004 -3.06293 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.682456D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233486 5.334818 7.763217 2 9 0 -0.209881 7.357443 1.458848 3 9 0 3.035380 10.100013 4.839441 4 8 0 2.786685 5.893094 5.091418 5 1 0 1.841225 5.708165 5.039603 6 7 0 4.846991 6.242497 1.499958 7 7 0 4.806158 8.242558 2.548194 8 7 0 4.711676 7.233168 3.441761 9 7 0 1.918375 7.707936 8.768187 10 7 0 -0.159770 9.190525 15.909505 11 6 0 4.889048 7.595873 1.403997 12 6 0 4.725136 6.052927 2.797279 13 6 0 4.466993 7.506997 4.832558 14 6 0 2.978498 7.285977 5.179772 15 6 0 2.077011 8.054422 4.163792 16 6 0 1.283489 7.344919 3.263292 17 6 0 0.549882 8.050009 2.326601 18 6 0 0.525036 9.443448 2.307307 19 6 0 1.348606 10.127430 3.174046 20 6 0 2.124182 9.440046 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252299 7.097362 7.625953 23 6 0 1.777291 5.495467 9.377439 24 6 0 1.657977 6.836584 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068349 6.441361 12.147556 27 6 0 0.700263 6.918349 13.391482 28 6 0 0.530012 8.292025 13.583791 29 6 0 0.732297 9.179791 12.523079 30 6 0 1.099838 8.692675 11.283599 31 6 0 0.149368 8.788418 14.867561 32 1 0 4.989776 8.118165 0.467341 33 1 0 4.646985 5.111133 3.311737 34 1 0 1.269199 6.266395 3.229063 35 1 0 -0.182947 9.937116 1.649701 36 1 0 2.643799 8.886339 6.628800 37 1 0 1.608253 4.622605 9.985546 38 1 0 1.201670 5.377077 12.017773 39 1 0 0.545627 6.235927 14.214076 40 1 0 0.599970 10.240739 12.676288 41 1 0 1.258137 9.368512 10.456550 42 1 0 4.749546 8.536208 5.018568 43 1 0 5.061620 6.838382 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414288 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331055 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325028 14.566544 11.557788 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822124 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170585 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054425 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803776 8.406158 7.283019 7.187344 27 C 6.044477 11.975346 9.418766 8.619476 8.515881 28 C 6.747294 12.183396 9.274122 9.108669 9.022126 29 C 6.300292 11.252817 8.073989 8.381676 8.323721 30 C 4.995343 10.001198 6.874162 7.001873 6.960205 31 C 8.169615 13.489639 10.517250 10.531445 10.437390 32 H 8.280940 5.347731 5.182918 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348769 34 H 4.728239 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835369 8.786186 7.124110 7.015234 39 H 6.728629 12.826709 10.440968 9.400148 9.280521 40 H 7.132650 11.610350 8.207752 9.011881 8.966822 41 H 4.947326 9.335852 5.936801 6.572643 6.563647 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033138 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434647 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594225 13.649163 18 C 5.438492 4.452883 4.868293 6.833473 13.621774 19 C 5.489442 3.987368 4.445072 6.121519 12.858651 20 C 4.917706 3.302698 3.456259 5.022378 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299958 10.457690 9.470568 3.707681 4.818551 27 C 12.611918 11.669995 10.732543 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127144 10.815410 10.104214 4.203850 3.501968 30 C 10.759376 9.499827 8.756139 2.822590 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242829 5.345090 5.871980 7.749686 14.279354 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686682 38 H 11.165203 10.529779 9.450566 4.062804 5.616180 39 H 13.422019 12.580600 11.592809 5.805942 3.478751 40 H 12.606882 11.147333 10.546473 4.840096 3.483368 41 H 10.142603 8.740614 8.105177 2.458454 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681713 3.823938 2.389019 18 C 4.824324 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231809 5.651257 4.719029 5.815514 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461009 10.047421 8.136066 7.274068 8.207305 27 C 12.716318 11.365988 9.369628 8.529811 9.398742 28 C 12.955046 11.788192 9.628093 8.811058 9.549138 29 C 11.975867 10.968648 8.711505 7.909243 8.541217 30 C 10.638028 9.598369 7.372890 6.539485 7.214837 31 C 14.323209 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075988 2.843494 3.317130 3.999215 34 H 4.266343 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662629 37 H 9.656445 7.964419 6.560899 5.662737 6.774210 38 H 11.453037 9.893892 8.174730 7.318420 8.343825 39 H 13.594591 12.159155 10.247225 9.414888 10.327646 40 H 12.347309 11.495633 9.162495 8.401533 8.912026 41 H 9.913349 9.037567 6.737306 5.927983 6.480447 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516883 7.602629 7.966542 7.359497 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384471 26 C 8.932685 9.965326 10.302340 9.705129 8.691416 27 C 10.153932 11.123617 11.369510 10.729144 9.772010 28 C 10.391219 11.259808 11.335117 10.601961 9.725824 29 C 9.455910 10.260500 10.221276 9.417127 8.582262 30 C 8.134833 8.996848 9.025955 8.239251 7.335583 31 C 11.748574 12.569063 12.582932 11.830867 11.007345 32 H 4.706571 4.813954 5.007570 4.962008 4.780688 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973296 10.074135 10.549234 10.039867 8.983860 39 H 11.031500 12.025098 12.331252 11.733321 10.765463 40 H 9.872054 10.579122 10.399858 9.532360 8.788154 41 H 7.472519 8.266568 8.182494 7.322500 6.456855 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719848 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092270 4.153500 3.783455 2.471842 1.397876 31 C 8.775263 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319030 6.721280 7.304544 8.753985 34 H 3.869497 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126265 8.866190 9.894421 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192242 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640086 3.394282 40 H 6.933624 6.173888 5.897974 4.612335 3.394990 41 H 4.460961 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482146 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434496 13.670146 13.854998 12.829420 11.508828 33 H 9.625375 10.974693 11.514453 10.804054 9.431876 34 H 8.922470 10.199190 10.576860 9.754736 8.413743 35 H 11.135125 12.155757 12.068021 10.938079 9.798273 36 H 6.238319 7.306448 7.293367 6.203425 4.908001 37 H 2.876397 4.206576 5.251153 5.289075 4.302197 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292289 9.440330 9.551289 8.536403 7.252272 43 H 7.806090 9.058922 9.422073 8.615461 7.289877 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961156 4.989875 3.570840 0.000000 35 H 13.271841 5.609245 7.027142 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506865 5.821173 37 H 6.581520 10.688773 7.349305 6.961829 10.046827 38 H 4.567918 12.460971 9.366749 8.833848 11.410873 39 H 2.664446 14.569352 11.702448 11.008860 13.118428 40 H 2.667201 13.146638 11.418669 10.270994 11.058515 41 H 4.585073 10.736517 8.980976 7.865102 8.942071 42 H 10.873265 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590575 2.205557 0.000000 39 H 8.304422 4.648919 2.447808 0.000000 40 H 6.525622 6.310321 4.944784 4.290253 0.000000 41 H 4.099296 4.782056 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459101 10.369262 8.874968 43 H 3.380085 6.114650 7.755302 9.875833 9.147321 41 42 43 41 H 0.000000 42 H 6.515697 0.000000 43 H 6.775996 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9052006797 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 = 2822.8699830059 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000034 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 604. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1691 219. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 604. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1691 219. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000552 -0.000000133 -0.000000330 2 9 -0.000001627 0.000001463 0.000000656 3 9 0.000000220 -0.000000045 0.000000036 4 8 -0.000001089 -0.000000005 -0.000000376 5 1 -0.000001147 0.000000342 -0.000000132 6 7 -0.000002021 -0.000000254 -0.000000921 7 7 -0.000001084 -0.000000348 -0.000000682 8 7 -0.000001087 -0.000000446 -0.000000758 9 7 0.000000560 -0.000000148 0.000000081 10 7 0.000003102 -0.000000309 0.000000869 11 6 -0.000001512 -0.000000236 -0.000000771 12 6 -0.000001697 -0.000000350 -0.000000930 13 6 -0.000000609 -0.000000519 -0.000000666 14 6 -0.000000573 -0.000000084 -0.000000245 15 6 -0.000000635 0.000000410 0.000000079 16 6 -0.000001147 0.000000728 0.000000204 17 6 -0.000001171 0.000001045 0.000000498 18 6 -0.000000686 0.000001124 0.000000694 19 6 -0.000000177 0.000000697 0.000000589 20 6 -0.000000190 0.000000404 0.000000220 21 6 -0.000000036 -0.000000119 -0.000000106 22 6 0.000000080 -0.000000099 -0.000000084 23 6 0.000000037 -0.000000154 -0.000000122 24 6 0.000000519 -0.000000176 0.000000053 25 6 0.000001109 -0.000000208 0.000000228 26 6 0.000001116 -0.000000262 0.000000168 27 6 0.000001638 -0.000000283 0.000000342 28 6 0.000002141 -0.000000260 0.000000545 29 6 0.000002122 -0.000000210 0.000000603 30 6 0.000001614 -0.000000179 0.000000448 31 6 0.000002678 -0.000000302 0.000000701 32 1 -0.000001663 -0.000000163 -0.000000744 33 1 -0.000001859 -0.000000392 -0.000001005 34 1 -0.000001493 0.000000745 0.000000096 35 1 -0.000000731 0.000001425 0.000000944 36 1 0.000000357 -0.000000126 0.000000019 37 1 -0.000000110 -0.000000193 -0.000000194 38 1 0.000000730 -0.000000301 0.000000005 39 1 0.000001639 -0.000000343 0.000000299 40 1 0.000002528 -0.000000182 0.000000766 41 1 0.000001599 -0.000000128 0.000000470 42 1 -0.000000221 -0.000000637 -0.000000623 43 1 -0.000000671 -0.000000788 -0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003102 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000014 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= 6.50D-11 DEPred=-3.68D-12 R=-1.77D+01 Trust test=-1.77D+01 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-4.10888330D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00376 D9 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 0.00000 0.00000 0.00000 0.00000 -0.01234 D11 3.13179 0.00000 0.00000 0.00000 0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 -0.00000 0.00000 -0.00000 -0.00000 -3.03366 D14 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02373 0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 0.00000 0.00000 0.00000 0.00000 -0.12026 D20 1.74902 0.00000 0.00000 0.00000 0.00000 1.74902 D21 -0.35856 -0.00000 0.00000 0.00000 0.00000 -0.35856 D22 -2.45076 -0.00000 0.00000 0.00000 0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 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0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07507 0.00000 0.00000 0.00004 0.00004 -3.07504 D80 0.06707 0.00000 0.00000 0.00003 0.00003 0.06710 D81 0.07811 0.00000 0.00000 0.00004 0.00004 0.07815 D82 -3.06293 0.00000 0.00000 0.00004 0.00004 -3.06290 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.376246D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233474 5.334818 7.763215 2 9 0 -0.209880 7.357459 1.458846 3 9 0 3.035392 10.100012 4.839443 4 8 0 2.786677 5.893094 5.091416 5 1 0 1.841217 5.708169 5.039600 6 7 0 4.846987 6.242488 1.499958 7 7 0 4.806163 8.242549 2.548195 8 7 0 4.711675 7.233159 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159767 9.190522 15.909507 11 6 0 4.889052 7.595865 1.403998 12 6 0 4.725129 6.052919 2.797279 13 6 0 4.466993 7.506989 4.832559 14 6 0 2.978496 7.285975 5.179772 15 6 0 2.077013 8.054426 4.163792 16 6 0 1.283489 7.344928 3.263291 17 6 0 0.549886 8.050021 2.326600 18 6 0 0.525046 9.443461 2.307307 19 6 0 1.348619 10.127438 3.174047 20 6 0 2.124191 9.440050 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252295 7.097362 7.625952 23 6 0 1.777281 5.495467 9.377437 24 6 0 1.657973 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068385 6.441364 12.147565 27 6 0 0.700301 6.918351 13.391491 28 6 0 0.530013 8.292024 13.583792 29 6 0 0.732259 9.179787 12.523071 30 6 0 1.099800 8.692672 11.283590 31 6 0 0.149370 8.788415 14.867563 32 1 0 4.989784 8.118157 0.467343 33 1 0 4.646973 5.111125 3.311737 34 1 0 1.269194 6.266404 3.229061 35 1 0 -0.182934 9.937132 1.649701 36 1 0 2.643804 8.886338 6.628801 37 1 0 1.608237 4.622606 9.985543 38 1 0 1.201738 5.377083 12.017789 39 1 0 0.545695 6.235931 14.214093 40 1 0 0.599904 10.240733 12.676272 41 1 0 1.258070 9.368507 10.456534 42 1 0 4.749550 8.536199 5.018570 43 1 0 5.061617 6.838371 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847094 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325027 14.566545 11.557791 11.686986 11.588166 11 C 7.252866 5.104797 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007691 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322085 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625454 2.776588 2.478974 17 C 6.305836 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421194 4.343519 24 C 2.555758 8.514424 6.054426 4.884879 4.846670 25 C 3.984066 9.734892 7.056298 6.340605 6.278204 26 C 4.669519 10.803792 8.406157 7.283019 7.187351 27 C 6.044476 11.975361 9.418766 8.619476 8.515886 28 C 6.747293 12.183397 9.274124 9.108668 9.022127 29 C 6.300291 11.252803 8.073994 8.381675 8.323716 30 C 4.995342 10.001183 6.874166 7.001872 6.960199 31 C 8.169614 13.489640 10.517252 10.531444 10.437390 32 H 8.280940 5.347733 5.182920 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069032 38 H 4.378089 10.835397 8.786182 7.124109 7.015245 39 H 6.728628 12.826732 10.440967 9.400147 9.280530 40 H 7.132649 11.610326 8.207758 9.011880 8.966814 41 H 4.947326 9.335823 5.936808 6.572642 6.563635 42 H 4.910454 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256894 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177075 2.852587 4.620137 12.010650 16 C 4.125922 3.704905 3.434648 5.553263 12.861415 17 C 4.734511 4.266388 4.385355 6.594225 13.649165 18 C 5.438493 4.452884 4.868293 6.833473 13.621776 19 C 5.489443 3.987368 4.445072 6.121519 12.858654 20 C 4.917707 3.302699 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487391 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378389 2.432346 5.372533 26 C 11.299952 10.457684 9.470560 3.707680 4.818551 27 C 12.611913 11.669990 10.732537 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127148 10.815417 10.104221 4.203852 3.501967 30 C 10.759380 9.499835 8.756146 2.822591 4.820111 31 C 14.395909 13.181446 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242830 5.345091 5.871980 7.749686 14.279357 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225978 8.868194 7.698532 3.331277 7.686679 38 H 11.165193 10.529766 9.450551 4.062802 5.616180 39 H 13.422011 12.580592 11.592799 5.805941 3.478751 40 H 12.606890 11.147345 10.546485 4.840098 3.483368 41 H 10.142612 8.740628 8.105192 2.458457 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560578 0.000000 16 C 4.064483 3.705582 3.552965 2.559184 1.394264 17 C 4.459351 4.652162 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020493 6.142932 7.002075 26 C 11.461003 10.047413 8.136056 7.274066 8.207309 27 C 12.716314 11.365982 9.369621 8.529810 9.398746 28 C 12.955046 11.788191 9.628093 8.811059 9.549138 29 C 11.975872 10.968653 8.711514 7.909244 8.541214 30 C 10.638033 9.598374 7.372899 6.539487 7.214833 31 C 14.323210 13.195161 10.999329 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656445 7.964418 6.560900 5.662737 6.774210 38 H 11.453027 9.893879 8.174712 7.318416 8.343832 39 H 13.594584 12.159145 10.247212 9.414886 10.327653 40 H 12.347319 11.495642 9.162509 8.401536 8.912020 41 H 9.913360 9.037578 6.737324 5.927987 6.480438 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384472 26 C 8.932694 9.965338 10.302353 9.705137 8.691421 27 C 10.153941 11.123628 11.369522 10.729152 9.772015 28 C 10.391220 11.259810 11.335119 10.601964 9.725826 29 C 9.455902 10.260489 10.221266 9.417122 8.582260 30 C 8.134824 8.996837 9.025944 8.239244 7.335581 31 C 11.748575 12.569064 12.582934 11.830870 11.007347 32 H 4.706573 4.813956 5.007572 4.962009 4.780690 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761681 7.655359 38 H 8.973312 10.074157 10.549255 10.039881 8.983866 39 H 11.031513 12.025117 12.331270 11.733334 10.765469 40 H 9.872041 10.579103 10.399840 9.532350 8.788150 41 H 7.472501 8.266544 8.182471 7.322485 6.456849 42 H 4.063707 5.012011 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103747 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500890 1.397179 27 C 7.205672 5.973455 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454688 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153501 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753983 34 H 3.869497 4.581444 6.217316 6.556874 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894423 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192238 4.832314 2.704944 2.735572 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933628 6.173889 5.897972 4.612335 3.394989 41 H 4.460966 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482144 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709090 32 H 12.434492 13.670143 13.854999 12.829425 11.508833 33 H 9.625367 10.974686 11.514451 10.804058 9.431880 34 H 8.922480 10.199199 10.576860 9.754728 8.413733 35 H 11.135140 12.155771 12.068023 10.938067 9.798260 36 H 6.238317 7.306446 7.293368 6.203429 4.908006 37 H 2.876397 4.206575 5.251150 5.289072 4.302194 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292278 9.440321 9.551290 8.536414 7.252285 43 H 7.806076 9.058910 9.422072 8.615473 7.289890 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989876 3.570839 0.000000 35 H 13.271844 5.609247 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821173 37 H 6.581517 10.688773 7.349304 6.961829 10.046828 38 H 4.567918 12.460962 9.366735 8.833865 11.410898 39 H 2.664446 14.569346 11.702438 11.008874 13.118450 40 H 2.667201 13.146647 11.418676 10.270980 11.058493 41 H 4.585073 10.736527 8.980985 7.865083 8.942043 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590570 2.205561 0.000000 39 H 8.304419 4.648919 2.447808 0.000000 40 H 6.525628 6.310317 4.944784 4.290253 0.000000 41 H 4.099303 4.782052 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459081 10.369247 8.874988 43 H 3.380085 6.114650 7.755276 9.875814 9.147340 41 42 43 41 H 0.000000 42 H 6.515721 0.000000 43 H 6.776021 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051840247 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 = 2822.8699663513 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2800 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1691 219. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000468 -0.000000120 -0.000000258 2 9 -0.000001641 0.000001443 0.000000644 3 9 0.000000274 -0.000000036 0.000000073 4 8 -0.000001082 0.000000029 -0.000000390 5 1 -0.000001177 0.000000327 -0.000000139 6 7 -0.000001969 -0.000000228 -0.000000938 7 7 -0.000000973 -0.000000360 -0.000000669 8 7 -0.000001130 -0.000000416 -0.000000783 9 7 0.000000581 -0.000000138 0.000000087 10 7 0.000003108 -0.000000319 0.000000847 11 6 -0.000001625 -0.000000250 -0.000000784 12 6 -0.000001678 -0.000000364 -0.000000906 13 6 -0.000000632 -0.000000516 -0.000000669 14 6 -0.000000617 -0.000000041 -0.000000293 15 6 -0.000000623 0.000000315 0.000000083 16 6 -0.000001100 0.000000743 0.000000239 17 6 -0.000001139 0.000001141 0.000000534 18 6 -0.000000703 0.000001086 0.000000692 19 6 -0.000000259 0.000000751 0.000000493 20 6 -0.000000202 0.000000315 0.000000250 21 6 -0.000000044 -0.000000093 -0.000000105 22 6 0.000000003 -0.000000134 -0.000000086 23 6 -0.000000025 -0.000000186 -0.000000163 24 6 0.000000598 -0.000000175 0.000000054 25 6 0.000001094 -0.000000206 0.000000217 26 6 0.000001109 -0.000000276 0.000000181 27 6 0.000001617 -0.000000308 0.000000332 28 6 0.000002140 -0.000000265 0.000000560 29 6 0.000002146 -0.000000195 0.000000602 30 6 0.000001621 -0.000000170 0.000000428 31 6 0.000002669 -0.000000283 0.000000736 32 1 -0.000001663 -0.000000164 -0.000000742 33 1 -0.000001851 -0.000000395 -0.000001013 34 1 -0.000001492 0.000000744 0.000000094 35 1 -0.000000705 0.000001417 0.000000965 36 1 0.000000349 -0.000000127 0.000000021 37 1 -0.000000114 -0.000000182 -0.000000207 38 1 0.000000711 -0.000000294 0.000000008 39 1 0.000001630 -0.000000346 0.000000297 40 1 0.000002537 -0.000000171 0.000000769 41 1 0.000001615 -0.000000127 0.000000478 42 1 -0.000000227 -0.000000632 -0.000000624 43 1 -0.000000663 -0.000000794 -0.000000916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003108 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000052 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= -1.14D-11 DEPred=-3.38D-12 R= 3.37D+00 Trust test= 3.37D+00 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-3.77218035D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19255 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 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-3.13765 D63 -3.10149 0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07504 -0.00000 0.00000 -0.00003 -0.00003 -3.07507 D80 0.06710 -0.00000 0.00000 -0.00003 -0.00003 0.06707 D81 0.07815 -0.00000 0.00000 -0.00003 -0.00003 0.07811 D82 -3.06290 -0.00000 0.00000 -0.00003 -0.00003 -3.06293 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.103547D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233486 5.334818 7.763217 2 9 0 -0.209881 7.357443 1.458848 3 9 0 3.035381 10.100013 4.839441 4 8 0 2.786684 5.893094 5.091418 5 1 0 1.841225 5.708165 5.039603 6 7 0 4.846991 6.242496 1.499958 7 7 0 4.806158 8.242557 2.548194 8 7 0 4.711676 7.233167 3.441761 9 7 0 1.918375 7.707936 8.768187 10 7 0 -0.159770 9.190524 15.909505 11 6 0 4.889048 7.595873 1.403997 12 6 0 4.725136 6.052927 2.797279 13 6 0 4.466993 7.506997 4.832558 14 6 0 2.978497 7.285977 5.179772 15 6 0 2.077011 8.054423 4.163792 16 6 0 1.283489 7.344920 3.263292 17 6 0 0.549882 8.050010 2.326601 18 6 0 0.525036 9.443449 2.307307 19 6 0 1.348606 10.127430 3.174046 20 6 0 2.124182 9.440046 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252299 7.097362 7.625953 23 6 0 1.777290 5.495467 9.377439 24 6 0 1.657976 6.836584 9.749518 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068350 6.441361 12.147557 27 6 0 0.700265 6.918349 13.391482 28 6 0 0.530012 8.292025 13.583791 29 6 0 0.732295 9.179791 12.523079 30 6 0 1.099836 8.692675 11.283599 31 6 0 0.149368 8.788417 14.867562 32 1 0 4.989777 8.118165 0.467341 33 1 0 4.646984 5.111133 3.311737 34 1 0 1.269199 6.266395 3.229063 35 1 0 -0.182947 9.937117 1.649701 36 1 0 2.643799 8.886339 6.628800 37 1 0 1.608252 4.622605 9.985546 38 1 0 1.201673 5.377078 12.017774 39 1 0 0.545630 6.235927 14.214077 40 1 0 0.599968 10.240739 12.676287 41 1 0 1.258134 9.368512 10.456550 42 1 0 4.749546 8.536208 5.018569 43 1 0 5.061620 6.838381 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414288 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331055 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325028 14.566544 11.557788 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822124 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170585 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054425 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803776 8.406158 7.283019 7.187345 27 C 6.044477 11.975347 9.418766 8.619476 8.515881 28 C 6.747294 12.183396 9.274122 9.108669 9.022126 29 C 6.300292 11.252816 8.073989 8.381676 8.323721 30 C 4.995343 10.001197 6.874162 7.001873 6.960204 31 C 8.169614 13.489639 10.517250 10.531445 10.437390 32 H 8.280940 5.347731 5.182918 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348769 34 H 4.728239 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835370 8.786186 7.124110 7.015235 39 H 6.728629 12.826710 10.440968 9.400148 9.280522 40 H 7.132650 11.610349 8.207752 9.011881 8.966822 41 H 4.947326 9.335851 5.936801 6.572643 6.563646 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033138 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434647 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594225 13.649163 18 C 5.438492 4.452883 4.868293 6.833473 13.621774 19 C 5.489442 3.987368 4.445072 6.121519 12.858651 20 C 4.917706 3.302698 3.456259 5.022378 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299957 10.457690 9.470568 3.707681 4.818551 27 C 12.611918 11.669995 10.732543 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127144 10.815410 10.104215 4.203850 3.501968 30 C 10.759376 9.499828 8.756139 2.822590 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242829 5.345090 5.871980 7.749686 14.279354 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686682 38 H 11.165202 10.529778 9.450565 4.062804 5.616180 39 H 13.422018 12.580600 11.592809 5.805942 3.478751 40 H 12.606883 11.147333 10.546473 4.840096 3.483368 41 H 10.142604 8.740614 8.105178 2.458455 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681713 3.823938 2.389019 18 C 4.824324 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461008 10.047420 8.136065 7.274068 8.207305 27 C 12.716318 11.365988 9.369628 8.529811 9.398742 28 C 12.955046 11.788191 9.628093 8.811058 9.549138 29 C 11.975867 10.968648 8.711505 7.909243 8.541217 30 C 10.638028 9.598369 7.372890 6.539486 7.214837 31 C 14.323209 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075988 2.843494 3.317130 3.999215 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662629 37 H 9.656445 7.964419 6.560899 5.662737 6.774210 38 H 11.453037 9.893891 8.174729 7.318420 8.343825 39 H 13.594591 12.159154 10.247224 9.414888 10.327646 40 H 12.347310 11.495633 9.162495 8.401533 8.912025 41 H 9.913350 9.037568 6.737307 5.927984 6.480446 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516883 7.602629 7.966542 7.359497 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384471 26 C 8.932685 9.965326 10.302341 9.705129 8.691416 27 C 10.153933 11.123617 11.369510 10.729144 9.772011 28 C 10.391219 11.259808 11.335117 10.601962 9.725824 29 C 9.455910 10.260499 10.221275 9.417127 8.582262 30 C 8.134832 8.996848 9.025955 8.239250 7.335583 31 C 11.748574 12.569063 12.582932 11.830867 11.007345 32 H 4.706572 4.813954 5.007570 4.962008 4.780688 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973296 10.074136 10.549235 10.039868 8.983860 39 H 11.031500 12.025099 12.331252 11.733322 10.765463 40 H 9.872054 10.579121 10.399857 9.532359 8.788154 41 H 7.472518 8.266567 8.182493 7.322499 6.456855 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719848 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092270 4.153500 3.783455 2.471842 1.397876 31 C 8.775263 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753985 34 H 3.869497 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126265 8.866190 9.894421 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192242 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640086 3.394282 40 H 6.933624 6.173888 5.897974 4.612335 3.394990 41 H 4.460962 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482146 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434496 13.670146 13.854998 12.829420 11.508828 33 H 9.625375 10.974693 11.514453 10.804054 9.431876 34 H 8.922471 10.199191 10.576860 9.754736 8.413742 35 H 11.135126 12.155758 12.068021 10.938079 9.798273 36 H 6.238319 7.306448 7.293367 6.203426 4.908001 37 H 2.876397 4.206576 5.251153 5.289075 4.302197 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292289 9.440330 9.551289 8.536403 7.252273 43 H 7.806090 9.058921 9.422073 8.615462 7.289878 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961156 4.989875 3.570840 0.000000 35 H 13.271842 5.609245 7.027141 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506865 5.821173 37 H 6.581520 10.688773 7.349305 6.961829 10.046827 38 H 4.567918 12.460970 9.366748 8.833848 11.410874 39 H 2.664446 14.569351 11.702448 11.008861 13.118429 40 H 2.667201 13.146638 11.418669 10.270994 11.058514 41 H 4.585073 10.736517 8.980976 7.865101 8.942069 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590575 2.205558 0.000000 39 H 8.304422 4.648919 2.447808 0.000000 40 H 6.525622 6.310321 4.944784 4.290253 0.000000 41 H 4.099296 4.782056 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459100 10.369261 8.874969 43 H 3.380085 6.114650 7.755301 9.875832 9.147321 41 42 43 41 H 0.000000 42 H 6.515698 0.000000 43 H 6.775997 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9052002871 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 = 2822.8699826132 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000031 -0.000017 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2901. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3333 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3173 1133. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000548 -0.000000133 -0.000000327 2 9 -0.000001628 0.000001462 0.000000656 3 9 0.000000222 -0.000000044 0.000000038 4 8 -0.000001089 -0.000000004 -0.000000377 5 1 -0.000001148 0.000000341 -0.000000133 6 7 -0.000002019 -0.000000253 -0.000000921 7 7 -0.000001079 -0.000000348 -0.000000681 8 7 -0.000001089 -0.000000445 -0.000000759 9 7 0.000000560 -0.000000147 0.000000082 10 7 0.000003102 -0.000000310 0.000000868 11 6 -0.000001517 -0.000000237 -0.000000772 12 6 -0.000001696 -0.000000351 -0.000000929 13 6 -0.000000610 -0.000000519 -0.000000667 14 6 -0.000000575 -0.000000083 -0.000000247 15 6 -0.000000635 0.000000406 0.000000079 16 6 -0.000001145 0.000000729 0.000000205 17 6 -0.000001169 0.000001049 0.000000500 18 6 -0.000000687 0.000001123 0.000000694 19 6 -0.000000181 0.000000699 0.000000585 20 6 -0.000000191 0.000000400 0.000000221 21 6 -0.000000037 -0.000000118 -0.000000106 22 6 0.000000076 -0.000000100 -0.000000084 23 6 0.000000035 -0.000000155 -0.000000124 24 6 0.000000523 -0.000000176 0.000000053 25 6 0.000001109 -0.000000208 0.000000227 26 6 0.000001116 -0.000000263 0.000000168 27 6 0.000001637 -0.000000284 0.000000341 28 6 0.000002141 -0.000000260 0.000000545 29 6 0.000002123 -0.000000210 0.000000603 30 6 0.000001614 -0.000000178 0.000000447 31 6 0.000002678 -0.000000301 0.000000702 32 1 -0.000001663 -0.000000163 -0.000000744 33 1 -0.000001859 -0.000000392 -0.000001006 34 1 -0.000001493 0.000000745 0.000000096 35 1 -0.000000730 0.000001425 0.000000945 36 1 0.000000357 -0.000000126 0.000000019 37 1 -0.000000110 -0.000000193 -0.000000195 38 1 0.000000729 -0.000000301 0.000000005 39 1 0.000001638 -0.000000343 0.000000299 40 1 0.000002528 -0.000000182 0.000000766 41 1 0.000001599 -0.000000128 0.000000470 42 1 -0.000000221 -0.000000637 -0.000000623 43 1 -0.000000670 -0.000000788 -0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003102 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000013 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= -4.14D-11 DEPred=-3.10D-12 R= 1.33D+01 Trust test= 1.33D+01 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-3.46138831D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00376 D9 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 0.00000 0.00000 0.00000 0.00000 -0.01234 D11 3.13179 0.00000 0.00000 0.00000 0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 -0.00000 0.00000 -0.00000 -0.00000 -3.03366 D14 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02373 0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 0.00000 0.00000 0.00000 0.00000 -0.12026 D20 1.74902 0.00000 0.00000 0.00000 0.00000 1.74902 D21 -0.35856 -0.00000 0.00000 0.00000 0.00000 -0.35856 D22 -2.45076 -0.00000 0.00000 0.00000 0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 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0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07507 0.00000 0.00000 0.00003 0.00003 -3.07504 D80 0.06707 0.00000 0.00000 0.00003 0.00003 0.06710 D81 0.07811 0.00000 0.00000 0.00003 0.00003 0.07815 D82 -3.06293 0.00000 0.00000 0.00003 0.00003 -3.06290 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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 0.000020 0.000004 NO Predicted change in Energy=-2.843854D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233474 5.334818 7.763215 2 9 0 -0.209880 7.357459 1.458846 3 9 0 3.035392 10.100013 4.839443 4 8 0 2.786677 5.893094 5.091416 5 1 0 1.841217 5.708169 5.039600 6 7 0 4.846987 6.242489 1.499958 7 7 0 4.806163 8.242550 2.548195 8 7 0 4.711675 7.233160 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159767 9.190522 15.909507 11 6 0 4.889052 7.595865 1.403998 12 6 0 4.725130 6.052919 2.797279 13 6 0 4.466993 7.506989 4.832559 14 6 0 2.978496 7.285976 5.179772 15 6 0 2.077013 8.054426 4.163792 16 6 0 1.283489 7.344927 3.263291 17 6 0 0.549886 8.050021 2.326600 18 6 0 0.525046 9.443460 2.307307 19 6 0 1.348618 10.127437 3.174047 20 6 0 2.124191 9.440049 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252295 7.097362 7.625952 23 6 0 1.777281 5.495467 9.377437 24 6 0 1.657973 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068384 6.441364 12.147565 27 6 0 0.700299 6.918351 13.391491 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732261 9.179788 12.523071 30 6 0 1.099802 8.692673 11.283590 31 6 0 0.149370 8.788416 14.867563 32 1 0 4.989783 8.118157 0.467343 33 1 0 4.646973 5.111125 3.311737 34 1 0 1.269194 6.266403 3.229062 35 1 0 -0.182935 9.937132 1.649701 36 1 0 2.643804 8.886338 6.628801 37 1 0 1.608237 4.622606 9.985543 38 1 0 1.201735 5.377083 12.017788 39 1 0 0.545692 6.235931 14.214093 40 1 0 0.599907 10.240733 12.676273 41 1 0 1.258073 9.368508 10.456535 42 1 0 4.749550 8.536199 5.018570 43 1 0 5.061617 6.838371 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847094 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325027 14.566545 11.557791 11.686986 11.588166 11 C 7.252866 5.104797 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007691 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322085 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625454 2.776587 2.478974 17 C 6.305836 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514424 6.054426 4.884879 4.846670 25 C 3.984066 9.734892 7.056298 6.340606 6.278204 26 C 4.669519 10.803791 8.406157 7.283019 7.187350 27 C 6.044476 11.975360 9.418766 8.619476 8.515886 28 C 6.747293 12.183397 9.274124 9.108668 9.022127 29 C 6.300291 11.252804 8.073993 8.381675 8.323717 30 C 4.995342 10.001183 6.874165 7.001872 6.960199 31 C 8.169614 13.489640 10.517252 10.531444 10.437390 32 H 8.280940 5.347732 5.182920 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378089 10.835396 8.786182 7.124109 7.015245 39 H 6.728628 12.826731 10.440967 9.400147 9.280529 40 H 7.132649 11.610327 8.207758 9.011880 8.966814 41 H 4.947326 9.335824 5.936807 6.572642 6.563636 42 H 4.910454 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256894 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177075 2.852587 4.620137 12.010650 16 C 4.125922 3.704905 3.434648 5.553263 12.861415 17 C 4.734511 4.266388 4.385355 6.594225 13.649165 18 C 5.438493 4.452884 4.868293 6.833473 13.621776 19 C 5.489443 3.987368 4.445072 6.121519 12.858653 20 C 4.917707 3.302698 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487391 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378389 2.432346 5.372533 26 C 11.299952 10.457684 9.470561 3.707680 4.818551 27 C 12.611913 11.669991 10.732537 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127148 10.815417 10.104221 4.203852 3.501967 30 C 10.759380 9.499835 8.756146 2.822591 4.820111 31 C 14.395909 13.181446 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242830 5.345091 5.871980 7.749686 14.279357 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686679 38 H 11.165193 10.529767 9.450552 4.062802 5.616180 39 H 13.422012 12.580592 11.592799 5.805941 3.478751 40 H 12.606889 11.147344 10.546484 4.840098 3.483368 41 H 10.142611 8.740627 8.105191 2.458457 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560578 0.000000 16 C 4.064483 3.705582 3.552965 2.559184 1.394264 17 C 4.459351 4.652162 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020493 6.142932 7.002075 26 C 11.461004 10.047414 8.136057 7.274066 8.207309 27 C 12.716315 11.365982 9.369621 8.529810 9.398746 28 C 12.955046 11.788191 9.628093 8.811059 9.549138 29 C 11.975872 10.968653 8.711513 7.909244 8.541214 30 C 10.638033 9.598374 7.372899 6.539487 7.214834 31 C 14.323210 13.195161 10.999329 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656445 7.964418 6.560900 5.662737 6.774210 38 H 11.453027 9.893879 8.174713 7.318416 8.343832 39 H 13.594584 12.159146 10.247213 9.414886 10.327652 40 H 12.347318 11.495641 9.162509 8.401536 8.912020 41 H 9.913359 9.037577 6.737323 5.927987 6.480438 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384472 26 C 8.932694 9.965338 10.302352 9.705137 8.691420 27 C 10.153940 11.123628 11.369521 10.729152 9.772015 28 C 10.391220 11.259810 11.335119 10.601964 9.725826 29 C 9.455903 10.260490 10.221267 9.417122 8.582260 30 C 8.134824 8.996837 9.025945 8.239244 7.335581 31 C 11.748575 12.569064 12.582934 11.830870 11.007347 32 H 4.706573 4.813956 5.007572 4.962009 4.780690 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761681 7.655359 38 H 8.973311 10.074156 10.549254 10.039880 8.983866 39 H 11.031513 12.025116 12.331269 11.733333 10.765469 40 H 9.872042 10.579104 10.399841 9.532350 8.788150 41 H 7.472501 8.266545 8.182472 7.322486 6.456849 42 H 4.063707 5.012011 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103747 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500890 1.397179 27 C 7.205672 5.973455 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454688 5.534327 4.955936 3.747019 2.414340 30 C 5.092273 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753983 34 H 3.869497 4.581444 6.217316 6.556874 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894423 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192238 4.832314 2.704944 2.735572 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933627 6.173889 5.897972 4.612335 3.394989 41 H 4.460966 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482144 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709090 32 H 12.434492 13.670143 13.854999 12.829425 11.508833 33 H 9.625367 10.974687 11.514451 10.804058 9.431880 34 H 8.922479 10.199198 10.576860 9.754728 8.413734 35 H 11.135139 12.155771 12.068023 10.938068 9.798261 36 H 6.238317 7.306446 7.293368 6.203429 4.908005 37 H 2.876397 4.206575 5.251151 5.289072 4.302194 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292279 9.440321 9.551290 8.536414 7.252284 43 H 7.806077 9.058910 9.422072 8.615472 7.289889 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989876 3.570839 0.000000 35 H 13.271844 5.609247 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821173 37 H 6.581517 10.688773 7.349304 6.961829 10.046828 38 H 4.567918 12.460962 9.366735 8.833864 11.410897 39 H 2.664446 14.569346 11.702438 11.008873 13.118449 40 H 2.667201 13.146647 11.418676 10.270981 11.058494 41 H 4.585073 10.736526 8.980985 7.865084 8.942044 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590570 2.205560 0.000000 39 H 8.304419 4.648919 2.447808 0.000000 40 H 6.525628 6.310317 4.944784 4.290253 0.000000 41 H 4.099303 4.782053 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459082 10.369247 8.874987 43 H 3.380085 6.114650 7.755277 9.875815 9.147339 41 42 43 41 H 0.000000 42 H 6.515720 0.000000 43 H 6.776020 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051849980 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 = 2822.8699673246 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000029 0.000017 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2051 648. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3192 998. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000471 -0.000000121 -0.000000261 2 9 -0.000001640 0.000001444 0.000000644 3 9 0.000000272 -0.000000036 0.000000072 4 8 -0.000001083 0.000000027 -0.000000389 5 1 -0.000001176 0.000000328 -0.000000139 6 7 -0.000001971 -0.000000229 -0.000000937 7 7 -0.000000977 -0.000000360 -0.000000670 8 7 -0.000001129 -0.000000417 -0.000000782 9 7 0.000000580 -0.000000139 0.000000086 10 7 0.000003108 -0.000000318 0.000000848 11 6 -0.000001620 -0.000000249 -0.000000783 12 6 -0.000001678 -0.000000363 -0.000000907 13 6 -0.000000631 -0.000000516 -0.000000669 14 6 -0.000000615 -0.000000043 -0.000000291 15 6 -0.000000623 0.000000319 0.000000083 16 6 -0.000001102 0.000000742 0.000000238 17 6 -0.000001141 0.000001138 0.000000533 18 6 -0.000000703 0.000001088 0.000000692 19 6 -0.000000256 0.000000748 0.000000497 20 6 -0.000000202 0.000000318 0.000000249 21 6 -0.000000044 -0.000000094 -0.000000105 22 6 0.000000006 -0.000000132 -0.000000086 23 6 -0.000000022 -0.000000185 -0.000000162 24 6 0.000000595 -0.000000175 0.000000054 25 6 0.000001094 -0.000000206 0.000000218 26 6 0.000001109 -0.000000275 0.000000180 27 6 0.000001618 -0.000000307 0.000000332 28 6 0.000002140 -0.000000265 0.000000559 29 6 0.000002145 -0.000000196 0.000000602 30 6 0.000001621 -0.000000170 0.000000429 31 6 0.000002670 -0.000000283 0.000000735 32 1 -0.000001663 -0.000000164 -0.000000742 33 1 -0.000001851 -0.000000395 -0.000001013 34 1 -0.000001492 0.000000744 0.000000094 35 1 -0.000000706 0.000001417 0.000000964 36 1 0.000000349 -0.000000127 0.000000021 37 1 -0.000000114 -0.000000182 -0.000000206 38 1 0.000000711 -0.000000294 0.000000008 39 1 0.000001630 -0.000000346 0.000000297 40 1 0.000002536 -0.000000171 0.000000769 41 1 0.000001615 -0.000000127 0.000000478 42 1 -0.000000226 -0.000000633 -0.000000624 43 1 -0.000000664 -0.000000794 -0.000000916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003108 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000013 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= 3.37D-11 DEPred=-2.84D-12 R=-1.18D+01 Trust test=-1.18D+01 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-3.17769479D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19255 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 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0.00000 -0.00000 -0.00000 1.03035 D45 0.09162 -0.00000 0.00000 0.00000 0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 0.00000 0.00000 -3.03115 D47 -1.97014 -0.00000 0.00000 0.00000 0.00000 -1.97014 D48 1.19028 -0.00000 0.00000 0.00000 0.00000 1.19028 D49 2.21914 -0.00000 0.00000 0.00000 0.00000 2.21914 D50 -0.90362 -0.00000 0.00000 0.00000 0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D53 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 0.00000 0.00000 3.04243 D55 0.04918 0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00153 0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 0.00000 0.00000 0.00000 0.00000 -0.06331 D61 0.06371 -0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07504 -0.00000 0.00000 -0.00003 -0.00003 -3.07507 D80 0.06710 -0.00000 0.00000 -0.00003 -0.00003 0.06707 D81 0.07815 -0.00000 0.00000 -0.00003 -0.00003 0.07812 D82 -3.06290 -0.00000 0.00000 -0.00003 -0.00003 -3.06293 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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 0.000019 0.000004 NO Predicted change in Energy=-2.614520D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233485 5.334818 7.763217 2 9 0 -0.209881 7.357444 1.458847 3 9 0 3.035381 10.100013 4.839441 4 8 0 2.786684 5.893094 5.091418 5 1 0 1.841225 5.708165 5.039602 6 7 0 4.846991 6.242496 1.499958 7 7 0 4.806158 8.242557 2.548194 8 7 0 4.711676 7.233167 3.441761 9 7 0 1.918374 7.707936 8.768187 10 7 0 -0.159769 9.190524 15.909505 11 6 0 4.889049 7.595873 1.403997 12 6 0 4.725135 6.052927 2.797279 13 6 0 4.466993 7.506996 4.832558 14 6 0 2.978497 7.285977 5.179772 15 6 0 2.077011 8.054423 4.163792 16 6 0 1.283489 7.344920 3.263292 17 6 0 0.549882 8.050010 2.326601 18 6 0 0.525037 9.443449 2.307307 19 6 0 1.348607 10.127430 3.174046 20 6 0 2.124183 9.440046 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252299 7.097362 7.625953 23 6 0 1.777290 5.495467 9.377439 24 6 0 1.657976 6.836584 9.749518 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068352 6.441361 12.147557 27 6 0 0.700266 6.918349 13.391482 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732294 9.179791 12.523079 30 6 0 1.099835 8.692675 11.283598 31 6 0 0.149369 8.788417 14.867562 32 1 0 4.989777 8.118165 0.467341 33 1 0 4.646984 5.111132 3.311737 34 1 0 1.269199 6.266396 3.229063 35 1 0 -0.182946 9.937117 1.649701 36 1 0 2.643799 8.886339 6.628800 37 1 0 1.608252 4.622605 9.985546 38 1 0 1.201675 5.377078 12.017774 39 1 0 0.545633 6.235927 14.214078 40 1 0 0.599965 10.240739 12.676286 41 1 0 1.258131 9.368512 10.456549 42 1 0 4.749546 8.536208 5.018569 43 1 0 5.061620 6.838381 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414288 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331055 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325028 14.566544 11.557789 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822124 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170585 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054425 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803777 8.406158 7.283019 7.187345 27 C 6.044477 11.975348 9.418766 8.619476 8.515881 28 C 6.747294 12.183396 9.274122 9.108669 9.022126 29 C 6.300292 11.252815 8.073990 8.381676 8.323721 30 C 4.995343 10.001196 6.874162 7.001872 6.960204 31 C 8.169614 13.489639 10.517250 10.531445 10.437390 32 H 8.280940 5.347731 5.182918 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348769 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835371 8.786186 7.124110 7.015235 39 H 6.728629 12.826710 10.440968 9.400148 9.280522 40 H 7.132650 11.610348 8.207752 9.011880 8.966821 41 H 4.947326 9.335850 5.936801 6.572643 6.563646 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033138 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434648 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594225 13.649163 18 C 5.438492 4.452883 4.868293 6.833473 13.621774 19 C 5.489442 3.987368 4.445072 6.121519 12.858651 20 C 4.917706 3.302698 3.456259 5.022378 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299957 10.457690 9.470568 3.707681 4.818551 27 C 12.611918 11.669995 10.732543 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127144 10.815411 10.104215 4.203850 3.501968 30 C 10.759376 9.499828 8.756139 2.822590 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242829 5.345090 5.871980 7.749686 14.279354 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686682 38 H 11.165202 10.529778 9.450565 4.062804 5.616180 39 H 13.422018 12.580600 11.592809 5.805942 3.478751 40 H 12.606883 11.147334 10.546474 4.840097 3.483368 41 H 10.142604 8.740615 8.105178 2.458455 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681713 3.823938 2.389019 18 C 4.824324 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461008 10.047420 8.136065 7.274068 8.207305 27 C 12.716318 11.365988 9.369628 8.529811 9.398742 28 C 12.955046 11.788191 9.628093 8.811058 9.549138 29 C 11.975867 10.968648 8.711506 7.909243 8.541217 30 C 10.638028 9.598369 7.372890 6.539486 7.214837 31 C 14.323209 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075988 2.843494 3.317130 3.999215 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662629 37 H 9.656445 7.964419 6.560899 5.662737 6.774210 38 H 11.453036 9.893891 8.174729 7.318420 8.343825 39 H 13.594590 12.159154 10.247224 9.414888 10.327646 40 H 12.347310 11.495633 9.162496 8.401534 8.912025 41 H 9.913350 9.037568 6.737307 5.927984 6.480446 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516883 7.602629 7.966542 7.359497 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384471 26 C 8.932685 9.965327 10.302341 9.705130 8.691417 27 C 10.153933 11.123618 11.369511 10.729145 9.772011 28 C 10.391219 11.259808 11.335117 10.601962 9.725824 29 C 9.455909 10.260499 10.221275 9.417126 8.582262 30 C 8.134832 8.996847 9.025955 8.239250 7.335583 31 C 11.748574 12.569063 12.582932 11.830868 11.007345 32 H 4.706572 4.813954 5.007570 4.962008 4.780688 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973297 10.074137 10.549236 10.039868 8.983860 39 H 11.031501 12.025099 12.331253 11.733322 10.765463 40 H 9.872053 10.579120 10.399856 9.532359 8.788154 41 H 7.472517 8.266566 8.182492 7.322499 6.456855 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719848 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092270 4.153500 3.783455 2.471842 1.397876 31 C 8.775263 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753985 34 H 3.869497 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126265 8.866190 9.894421 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192242 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640086 3.394282 40 H 6.933624 6.173888 5.897974 4.612335 3.394990 41 H 4.460962 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434496 13.670146 13.854998 12.829420 11.508828 33 H 9.625374 10.974693 11.514453 10.804055 9.431876 34 H 8.922471 10.199191 10.576860 9.754736 8.413742 35 H 11.135126 12.155758 12.068021 10.938078 9.798272 36 H 6.238319 7.306448 7.293367 6.203426 4.908002 37 H 2.876397 4.206576 5.251153 5.289075 4.302197 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292288 9.440329 9.551289 8.536404 7.252273 43 H 7.806089 9.058921 9.422073 8.615462 7.289878 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961156 4.989875 3.570840 0.000000 35 H 13.271842 5.609245 7.027141 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506865 5.821173 37 H 6.581520 10.688773 7.349305 6.961829 10.046827 38 H 4.567918 12.460970 9.366748 8.833849 11.410875 39 H 2.664446 14.569351 11.702448 11.008861 13.118430 40 H 2.667201 13.146639 11.418669 10.270993 11.058513 41 H 4.585073 10.736518 8.980977 7.865100 8.942068 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590575 2.205558 0.000000 39 H 8.304422 4.648919 2.447808 0.000000 40 H 6.525623 6.310321 4.944784 4.290253 0.000000 41 H 4.099296 4.782056 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459100 10.369260 8.874970 43 H 3.380085 6.114650 7.755300 9.875832 9.147322 41 42 43 41 H 0.000000 42 H 6.515699 0.000000 43 H 6.775998 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051999260 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 = 2822.8699822522 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1712 542. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1712 542. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 Conv=0.35D-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 -0.000000545 -0.000000132 -0.000000324 2 9 -0.000001628 0.000001461 0.000000655 3 9 0.000000224 -0.000000044 0.000000039 4 8 -0.000001088 -0.000000002 -0.000000377 5 1 -0.000001149 0.000000340 -0.000000133 6 7 -0.000002017 -0.000000252 -0.000000922 7 7 -0.000001075 -0.000000349 -0.000000681 8 7 -0.000001090 -0.000000444 -0.000000760 9 7 0.000000561 -0.000000147 0.000000082 10 7 0.000003102 -0.000000310 0.000000867 11 6 -0.000001522 -0.000000237 -0.000000772 12 6 -0.000001696 -0.000000351 -0.000000928 13 6 -0.000000611 -0.000000519 -0.000000667 14 6 -0.000000576 -0.000000081 -0.000000249 15 6 -0.000000634 0.000000403 0.000000079 16 6 -0.000001143 0.000000729 0.000000207 17 6 -0.000001168 0.000001052 0.000000501 18 6 -0.000000688 0.000001121 0.000000694 19 6 -0.000000184 0.000000701 0.000000581 20 6 -0.000000191 0.000000397 0.000000222 21 6 -0.000000037 -0.000000117 -0.000000106 22 6 0.000000073 -0.000000102 -0.000000084 23 6 0.000000032 -0.000000156 -0.000000125 24 6 0.000000526 -0.000000176 0.000000053 25 6 0.000001108 -0.000000208 0.000000227 26 6 0.000001116 -0.000000263 0.000000169 27 6 0.000001636 -0.000000285 0.000000341 28 6 0.000002141 -0.000000261 0.000000546 29 6 0.000002124 -0.000000209 0.000000602 30 6 0.000001614 -0.000000178 0.000000446 31 6 0.000002677 -0.000000300 0.000000704 32 1 -0.000001663 -0.000000163 -0.000000744 33 1 -0.000001859 -0.000000392 -0.000001006 34 1 -0.000001493 0.000000745 0.000000096 35 1 -0.000000729 0.000001424 0.000000946 36 1 0.000000357 -0.000000126 0.000000019 37 1 -0.000000110 -0.000000192 -0.000000195 38 1 0.000000729 -0.000000301 0.000000005 39 1 0.000001638 -0.000000344 0.000000299 40 1 0.000002528 -0.000000181 0.000000766 41 1 0.000001600 -0.000000128 0.000000470 42 1 -0.000000221 -0.000000636 -0.000000623 43 1 -0.000000670 -0.000000788 -0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003102 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000012 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= -8.64D-12 DEPred=-2.61D-12 R= 3.30D+00 Trust test= 3.30D+00 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.91524515D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00376 D9 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 0.00000 0.00000 0.00000 0.00000 -0.01234 D11 3.13179 0.00000 0.00000 0.00000 0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 -0.00000 0.00000 -0.00000 -0.00000 -3.03366 D14 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02373 0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 0.00000 0.00000 0.00000 0.00000 -0.12026 D20 1.74902 0.00000 0.00000 0.00000 0.00000 1.74902 D21 -0.35856 -0.00000 0.00000 0.00000 0.00000 -0.35856 D22 -2.45076 -0.00000 0.00000 0.00000 0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 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0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07507 0.00000 0.00000 0.00003 0.00003 -3.07504 D80 0.06707 0.00000 0.00000 0.00003 0.00003 0.06710 D81 0.07812 0.00000 0.00000 0.00003 0.00003 0.07815 D82 -3.06293 0.00000 0.00000 0.00003 0.00003 -3.06290 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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=-2.394943D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233475 5.334818 7.763215 2 9 0 -0.209880 7.357458 1.458846 3 9 0 3.035391 10.100013 4.839443 4 8 0 2.786678 5.893094 5.091416 5 1 0 1.841217 5.708169 5.039600 6 7 0 4.846988 6.242489 1.499958 7 7 0 4.806163 8.242550 2.548195 8 7 0 4.711675 7.233160 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159767 9.190522 15.909507 11 6 0 4.889052 7.595866 1.403998 12 6 0 4.725130 6.052920 2.797279 13 6 0 4.466993 7.506990 4.832558 14 6 0 2.978496 7.285976 5.179772 15 6 0 2.077013 8.054426 4.163792 16 6 0 1.283489 7.344927 3.263291 17 6 0 0.549886 8.050020 2.326600 18 6 0 0.525046 9.443460 2.307307 19 6 0 1.348618 10.127437 3.174047 20 6 0 2.124191 9.440049 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252296 7.097362 7.625952 23 6 0 1.777282 5.495467 9.377437 24 6 0 1.657973 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068382 6.441364 12.147564 27 6 0 0.700298 6.918351 13.391490 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732262 9.179788 12.523072 30 6 0 1.099803 8.692673 11.283591 31 6 0 0.149370 8.788416 14.867563 32 1 0 4.989783 8.118158 0.467343 33 1 0 4.646974 5.111125 3.311737 34 1 0 1.269195 6.266403 3.229062 35 1 0 -0.182935 9.937131 1.649701 36 1 0 2.643804 8.886338 6.628801 37 1 0 1.608238 4.622606 9.985544 38 1 0 1.201733 5.377083 12.017787 39 1 0 0.545690 6.235931 14.214092 40 1 0 0.599909 10.240733 12.676273 41 1 0 1.258075 9.368508 10.456535 42 1 0 4.749550 8.536200 5.018570 43 1 0 5.061617 6.838372 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847094 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325027 14.566545 11.557791 11.686986 11.588166 11 C 7.252866 5.104797 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007691 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322085 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625454 2.776587 2.478974 17 C 6.305836 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054426 4.884879 4.846670 25 C 3.984066 9.734892 7.056298 6.340606 6.278204 26 C 4.669519 10.803790 8.406157 7.283019 7.187350 27 C 6.044476 11.975360 9.418766 8.619476 8.515886 28 C 6.747293 12.183397 9.274124 9.108668 9.022126 29 C 6.300291 11.252804 8.073993 8.381675 8.323717 30 C 4.995342 10.001184 6.874165 7.001872 6.960199 31 C 8.169614 13.489640 10.517252 10.531444 10.437390 32 H 8.280940 5.347732 5.182920 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378089 10.835395 8.786182 7.124109 7.015244 39 H 6.728628 12.826730 10.440967 9.400147 9.280529 40 H 7.132649 11.610328 8.207758 9.011880 8.966815 41 H 4.947326 9.335825 5.936807 6.572642 6.563636 42 H 4.910454 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256894 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177074 2.852587 4.620137 12.010650 16 C 4.125922 3.704905 3.434648 5.553263 12.861415 17 C 4.734511 4.266388 4.385355 6.594225 13.649165 18 C 5.438493 4.452884 4.868293 6.833473 13.621776 19 C 5.489443 3.987368 4.445072 6.121519 12.858653 20 C 4.917707 3.302698 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487391 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378389 2.432346 5.372533 26 C 11.299953 10.457685 9.470561 3.707680 4.818551 27 C 12.611914 11.669991 10.732537 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127148 10.815417 10.104221 4.203851 3.501967 30 C 10.759380 9.499834 8.756145 2.822591 4.820111 31 C 14.395909 13.181446 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242830 5.345091 5.871980 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686679 38 H 11.165193 10.529767 9.450552 4.062802 5.616180 39 H 13.422012 12.580592 11.592800 5.805941 3.478751 40 H 12.606889 11.147344 10.546484 4.840098 3.483368 41 H 10.142611 8.740627 8.105191 2.458457 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705582 3.552965 2.559184 1.394264 17 C 4.459351 4.652162 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020493 6.142932 7.002075 26 C 11.461004 10.047414 8.136057 7.274066 8.207309 27 C 12.716315 11.365983 9.369621 8.529810 9.398746 28 C 12.955046 11.788191 9.628093 8.811059 9.549138 29 C 11.975872 10.968652 8.711513 7.909244 8.541214 30 C 10.638033 9.598374 7.372898 6.539487 7.214834 31 C 14.323210 13.195161 10.999329 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656445 7.964418 6.560900 5.662737 6.774210 38 H 11.453028 9.893880 8.174714 7.318417 8.343831 39 H 13.594584 12.159146 10.247213 9.414886 10.327652 40 H 12.347318 11.495641 9.162508 8.401536 8.912020 41 H 9.913359 9.037577 6.737323 5.927987 6.480438 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384472 26 C 8.932693 9.965337 10.302352 9.705137 8.691420 27 C 10.153940 11.123628 11.369521 10.729152 9.772015 28 C 10.391220 11.259810 11.335119 10.601963 9.725826 29 C 9.455903 10.260490 10.221267 9.417122 8.582260 30 C 8.134824 8.996838 9.025945 8.239245 7.335581 31 C 11.748575 12.569064 12.582934 11.830870 11.007347 32 H 4.706573 4.813956 5.007572 4.962009 4.780690 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761681 7.655359 38 H 8.973310 10.074155 10.549253 10.039880 8.983866 39 H 11.031512 12.025115 12.331269 11.733333 10.765469 40 H 9.872042 10.579105 10.399842 9.532350 8.788150 41 H 7.472502 8.266546 8.182473 7.322486 6.456849 42 H 4.063707 5.012011 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103747 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500890 1.397179 27 C 7.205672 5.973455 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454688 5.534327 4.955936 3.747019 2.414340 30 C 5.092272 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753983 34 H 3.869497 4.581444 6.217316 6.556874 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894423 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192239 4.832314 2.704944 2.735572 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933627 6.173889 5.897972 4.612335 3.394989 41 H 4.460966 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482144 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709090 32 H 12.434492 13.670143 13.854999 12.829425 11.508833 33 H 9.625368 10.974687 11.514451 10.804058 9.431880 34 H 8.922479 10.199198 10.576860 9.754729 8.413734 35 H 11.135139 12.155770 12.068023 10.938068 9.798261 36 H 6.238317 7.306446 7.293368 6.203429 4.908005 37 H 2.876397 4.206575 5.251151 5.289072 4.302194 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292279 9.440322 9.551290 8.536413 7.252284 43 H 7.806077 9.058911 9.422072 8.615472 7.289889 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989876 3.570839 0.000000 35 H 13.271844 5.609247 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821173 37 H 6.581518 10.688773 7.349304 6.961829 10.046828 38 H 4.567918 12.460963 9.366736 8.833863 11.410896 39 H 2.664446 14.569346 11.702439 11.008873 13.118449 40 H 2.667201 13.146646 11.418676 10.270981 11.058495 41 H 4.585073 10.736526 8.980985 7.865084 8.942045 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590570 2.205560 0.000000 39 H 8.304419 4.648919 2.447808 0.000000 40 H 6.525628 6.310317 4.944784 4.290253 0.000000 41 H 4.099303 4.782053 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459082 10.369248 8.874986 43 H 3.380085 6.114650 7.755278 9.875815 9.147339 41 42 43 41 H 0.000000 42 H 6.515720 0.000000 43 H 6.776019 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051858932 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 = 2822.8699682198 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1691 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2695. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2779 1225. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000474 -0.000000121 -0.000000263 2 9 -0.000001640 0.000001445 0.000000645 3 9 0.000000270 -0.000000037 0.000000070 4 8 -0.000001083 0.000000026 -0.000000389 5 1 -0.000001174 0.000000328 -0.000000139 6 7 -0.000001973 -0.000000230 -0.000000936 7 7 -0.000000982 -0.000000359 -0.000000670 8 7 -0.000001127 -0.000000418 -0.000000781 9 7 0.000000579 -0.000000139 0.000000086 10 7 0.000003107 -0.000000318 0.000000849 11 6 -0.000001616 -0.000000249 -0.000000783 12 6 -0.000001679 -0.000000363 -0.000000907 13 6 -0.000000630 -0.000000517 -0.000000669 14 6 -0.000000613 -0.000000045 -0.000000289 15 6 -0.000000624 0.000000322 0.000000082 16 6 -0.000001103 0.000000742 0.000000237 17 6 -0.000001142 0.000001134 0.000000532 18 6 -0.000000702 0.000001089 0.000000692 19 6 -0.000000253 0.000000747 0.000000501 20 6 -0.000000201 0.000000322 0.000000248 21 6 -0.000000044 -0.000000095 -0.000000105 22 6 0.000000009 -0.000000131 -0.000000086 23 6 -0.000000020 -0.000000183 -0.000000160 24 6 0.000000592 -0.000000175 0.000000054 25 6 0.000001095 -0.000000206 0.000000218 26 6 0.000001109 -0.000000275 0.000000180 27 6 0.000001618 -0.000000306 0.000000333 28 6 0.000002140 -0.000000265 0.000000559 29 6 0.000002144 -0.000000196 0.000000602 30 6 0.000001621 -0.000000170 0.000000430 31 6 0.000002670 -0.000000284 0.000000733 32 1 -0.000001663 -0.000000164 -0.000000742 33 1 -0.000001851 -0.000000395 -0.000001013 34 1 -0.000001492 0.000000744 0.000000095 35 1 -0.000000707 0.000001417 0.000000963 36 1 0.000000350 -0.000000127 0.000000021 37 1 -0.000000114 -0.000000183 -0.000000206 38 1 0.000000712 -0.000000295 0.000000008 39 1 0.000001631 -0.000000346 0.000000297 40 1 0.000002536 -0.000000172 0.000000769 41 1 0.000001614 -0.000000127 0.000000478 42 1 -0.000000226 -0.000000633 -0.000000624 43 1 -0.000000664 -0.000000794 -0.000000916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000000888 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 0.000000012 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= -7.73D-12 DEPred=-2.39D-12 R= 3.23D+00 Trust test= 3.23D+00 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.67627132D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19255 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 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-3.13765 D63 -3.10149 0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07504 -0.00000 0.00000 -0.00003 -0.00003 -3.07507 D80 0.06710 -0.00000 0.00000 -0.00003 -0.00003 0.06707 D81 0.07815 -0.00000 0.00000 -0.00003 -0.00003 0.07812 D82 -3.06290 -0.00000 0.00000 -0.00003 -0.00003 -3.06293 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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=-2.202014D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233485 5.334818 7.763217 2 9 0 -0.209881 7.357445 1.458847 3 9 0 3.035382 10.100013 4.839441 4 8 0 2.786684 5.893094 5.091417 5 1 0 1.841224 5.708165 5.039602 6 7 0 4.846991 6.242496 1.499958 7 7 0 4.806158 8.242557 2.548194 8 7 0 4.711676 7.233167 3.441761 9 7 0 1.918374 7.707936 8.768187 10 7 0 -0.159769 9.190524 15.909505 11 6 0 4.889049 7.595873 1.403997 12 6 0 4.725135 6.052926 2.797279 13 6 0 4.466993 7.506996 4.832558 14 6 0 2.978497 7.285977 5.179772 15 6 0 2.077011 8.054423 4.163792 16 6 0 1.283489 7.344920 3.263292 17 6 0 0.549883 8.050010 2.326601 18 6 0 0.525037 9.443449 2.307307 19 6 0 1.348607 10.127431 3.174046 20 6 0 2.124183 9.440046 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252299 7.097362 7.625953 23 6 0 1.777290 5.495467 9.377439 24 6 0 1.657976 6.836584 9.749518 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068353 6.441362 12.147557 27 6 0 0.700267 6.918350 13.391483 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732293 9.179791 12.523079 30 6 0 1.099834 8.692675 11.283598 31 6 0 0.149369 8.788417 14.867562 32 1 0 4.989777 8.118164 0.467341 33 1 0 4.646983 5.111132 3.311737 34 1 0 1.269199 6.266396 3.229063 35 1 0 -0.182946 9.937118 1.649701 36 1 0 2.643799 8.886338 6.628800 37 1 0 1.608251 4.622605 9.985546 38 1 0 1.201678 5.377078 12.017775 39 1 0 0.545635 6.235928 14.214078 40 1 0 0.599963 10.240738 12.676286 41 1 0 1.258129 9.368512 10.456548 42 1 0 4.749546 8.536207 5.018569 43 1 0 5.061620 6.838380 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414288 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331054 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325028 14.566544 11.557789 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822124 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170585 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054425 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803778 8.406158 7.283019 7.187345 27 C 6.044477 11.975348 9.418766 8.619476 8.515881 28 C 6.747294 12.183396 9.274122 9.108669 9.022126 29 C 6.300292 11.252815 8.073990 8.381676 8.323721 30 C 4.995343 10.001196 6.874162 7.001872 6.960204 31 C 8.169614 13.489639 10.517250 10.531445 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348769 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835372 8.786186 7.124110 7.015235 39 H 6.728629 12.826711 10.440968 9.400148 9.280522 40 H 7.132650 11.610347 8.207752 9.011880 8.966821 41 H 4.947326 9.335849 5.936802 6.572643 6.563645 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033138 0.000000 10 N 15.536846 14.285788 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434648 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594225 13.649163 18 C 5.438493 4.452883 4.868293 6.833473 13.621774 19 C 5.489443 3.987368 4.445072 6.121519 12.858651 20 C 4.917706 3.302698 3.456259 5.022378 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299957 10.457690 9.470567 3.707681 4.818551 27 C 12.611917 11.669995 10.732543 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127145 10.815411 10.104215 4.203850 3.501967 30 C 10.759376 9.499828 8.756139 2.822590 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313437 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242829 5.345090 5.871980 7.749686 14.279354 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686682 38 H 11.165202 10.529777 9.450564 4.062804 5.616180 39 H 13.422018 12.580599 11.592808 5.805942 3.478751 40 H 12.606883 11.147334 10.546474 4.840097 3.483368 41 H 10.142604 8.740615 8.105179 2.458455 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681713 3.823938 2.389019 18 C 4.824324 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461008 10.047420 8.136065 7.274068 8.207305 27 C 12.716318 11.365987 9.369628 8.529811 9.398742 28 C 12.955046 11.788191 9.628093 8.811058 9.549138 29 C 11.975867 10.968648 8.711506 7.909243 8.541217 30 C 10.638028 9.598369 7.372891 6.539486 7.214837 31 C 14.323209 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075988 2.843494 3.317130 3.999215 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964419 6.560899 5.662737 6.774210 38 H 11.453036 9.893890 8.174728 7.318420 8.343825 39 H 13.594590 12.159154 10.247224 9.414888 10.327647 40 H 12.347310 11.495634 9.162496 8.401534 8.912025 41 H 9.913350 9.037569 6.737308 5.927984 6.480446 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516883 7.602629 7.966542 7.359497 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384471 26 C 8.932686 9.965327 10.302342 9.705130 8.691417 27 C 10.153933 11.123618 11.369511 10.729145 9.772011 28 C 10.391219 11.259808 11.335117 10.601962 9.725825 29 C 9.455909 10.260498 10.221274 9.417126 8.582262 30 C 8.134832 8.996847 9.025954 8.239250 7.335583 31 C 11.748574 12.569063 12.582932 11.830868 11.007345 32 H 4.706572 4.813954 5.007570 4.962008 4.780688 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973297 10.074138 10.549237 10.039869 8.983861 39 H 11.031501 12.025100 12.331254 11.733323 10.765463 40 H 9.872053 10.579120 10.399856 9.532359 8.788153 41 H 7.472517 8.266565 8.182492 7.322498 6.456855 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719848 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092270 4.153500 3.783455 2.471842 1.397876 31 C 8.775263 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753985 34 H 3.869497 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126266 8.866190 9.894421 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192242 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640085 3.394282 40 H 6.933624 6.173888 5.897974 4.612335 3.394990 41 H 4.460962 3.762813 4.053946 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709090 32 H 12.434496 13.670146 13.854998 12.829420 11.508828 33 H 9.625374 10.974693 11.514453 10.804055 9.431876 34 H 8.922471 10.199191 10.576860 9.754735 8.413742 35 H 11.135127 12.155759 12.068021 10.938078 9.798272 36 H 6.238319 7.306448 7.293367 6.203426 4.908002 37 H 2.876397 4.206576 5.251153 5.289075 4.302197 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292288 9.440329 9.551289 8.536404 7.252274 43 H 7.806089 9.058920 9.422073 8.615463 7.289879 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961156 4.989875 3.570840 0.000000 35 H 13.271842 5.609245 7.027141 4.251742 0.000000 36 H 8.608657 6.637565 5.409976 4.506865 5.821173 37 H 6.581520 10.688773 7.349305 6.961829 10.046827 38 H 4.567918 12.460970 9.366747 8.833850 11.410876 39 H 2.664446 14.569351 11.702447 11.008862 13.118430 40 H 2.667201 13.146639 11.418669 10.270993 11.058513 41 H 4.585073 10.736518 8.980977 7.865099 8.942067 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590575 2.205558 0.000000 39 H 8.304422 4.648919 2.447808 0.000000 40 H 6.525623 6.310321 4.944784 4.290253 0.000000 41 H 4.099296 4.782056 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459099 10.369260 8.874970 43 H 3.380085 6.114650 7.755300 9.875831 9.147323 41 42 43 41 H 0.000000 42 H 6.515700 0.000000 43 H 6.775998 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051995990 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 = 2822.8699819252 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3016. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2772 97. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3016. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2772 97. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000542 -0.000000132 -0.000000322 2 9 -0.000001629 0.000001461 0.000000655 3 9 0.000000226 -0.000000044 0.000000041 4 8 -0.000001088 -0.000000001 -0.000000378 5 1 -0.000001150 0.000000340 -0.000000133 6 7 -0.000002015 -0.000000251 -0.000000923 7 7 -0.000001071 -0.000000349 -0.000000680 8 7 -0.000001092 -0.000000443 -0.000000761 9 7 0.000000562 -0.000000147 0.000000082 10 7 0.000003102 -0.000000311 0.000000866 11 6 -0.000001526 -0.000000238 -0.000000772 12 6 -0.000001695 -0.000000352 -0.000000927 13 6 -0.000000612 -0.000000518 -0.000000667 14 6 -0.000000578 -0.000000079 -0.000000250 15 6 -0.000000634 0.000000399 0.000000080 16 6 -0.000001141 0.000000730 0.000000208 17 6 -0.000001167 0.000001056 0.000000502 18 6 -0.000000688 0.000001120 0.000000694 19 6 -0.000000187 0.000000703 0.000000578 20 6 -0.000000192 0.000000394 0.000000223 21 6 -0.000000037 -0.000000116 -0.000000106 22 6 0.000000071 -0.000000103 -0.000000084 23 6 0.000000030 -0.000000158 -0.000000127 24 6 0.000000529 -0.000000176 0.000000053 25 6 0.000001107 -0.000000208 0.000000227 26 6 0.000001116 -0.000000264 0.000000169 27 6 0.000001635 -0.000000286 0.000000341 28 6 0.000002141 -0.000000261 0.000000546 29 6 0.000002125 -0.000000209 0.000000602 30 6 0.000001614 -0.000000178 0.000000445 31 6 0.000002677 -0.000000300 0.000000705 32 1 -0.000001663 -0.000000163 -0.000000744 33 1 -0.000001858 -0.000000392 -0.000001006 34 1 -0.000001493 0.000000745 0.000000096 35 1 -0.000000728 0.000001424 0.000000947 36 1 0.000000356 -0.000000126 0.000000019 37 1 -0.000000110 -0.000000192 -0.000000196 38 1 0.000000728 -0.000000301 0.000000005 39 1 0.000001638 -0.000000344 0.000000299 40 1 0.000002529 -0.000000181 0.000000766 41 1 0.000001601 -0.000000128 0.000000471 42 1 -0.000000221 -0.000000636 -0.000000623 43 1 -0.000000670 -0.000000789 -0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003102 RMS 0.000000888 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 0.000000011 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= -2.77D-11 DEPred=-2.20D-12 R= 1.26D+01 Trust test= 1.26D+01 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.45493818D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10601 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00376 D9 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 0.00000 0.00000 0.00000 0.00000 -0.01234 D11 3.13179 0.00000 0.00000 0.00000 0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 -0.00000 0.00000 -0.00000 -0.00000 -3.03366 D14 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02373 0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 0.00000 0.00000 0.00000 0.00000 -0.12026 D20 1.74902 0.00000 0.00000 0.00000 0.00000 1.74902 D21 -0.35856 -0.00000 0.00000 0.00000 0.00000 -0.35856 D22 -2.45076 -0.00000 0.00000 0.00000 0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 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0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07507 0.00000 0.00000 0.00003 0.00003 -3.07504 D80 0.06707 0.00000 0.00000 0.00003 0.00003 0.06710 D81 0.07812 0.00000 0.00000 0.00003 0.00003 0.07815 D82 -3.06293 0.00000 0.00000 0.00003 0.00003 -3.06290 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.016698D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233475 5.334818 7.763215 2 9 0 -0.209880 7.357457 1.458846 3 9 0 3.035391 10.100013 4.839443 4 8 0 2.786678 5.893094 5.091417 5 1 0 1.841218 5.708169 5.039600 6 7 0 4.846988 6.242489 1.499958 7 7 0 4.806162 8.242550 2.548195 8 7 0 4.711675 7.233160 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159767 9.190522 15.909507 11 6 0 4.889051 7.595866 1.403998 12 6 0 4.725130 6.052920 2.797279 13 6 0 4.466993 7.506990 4.832558 14 6 0 2.978496 7.285976 5.179772 15 6 0 2.077013 8.054426 4.163792 16 6 0 1.283489 7.344927 3.263291 17 6 0 0.549885 8.050020 2.326600 18 6 0 0.525045 9.443459 2.307307 19 6 0 1.348617 10.127437 3.174047 20 6 0 2.124190 9.440049 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252296 7.097362 7.625952 23 6 0 1.777282 5.495467 9.377437 24 6 0 1.657973 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068381 6.441364 12.147564 27 6 0 0.700297 6.918351 13.391490 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732264 9.179788 12.523072 30 6 0 1.099804 8.692673 11.283591 31 6 0 0.149370 8.788416 14.867563 32 1 0 4.989783 8.118158 0.467343 33 1 0 4.646974 5.111126 3.311737 34 1 0 1.269195 6.266403 3.229062 35 1 0 -0.182936 9.937131 1.649701 36 1 0 2.643804 8.886338 6.628801 37 1 0 1.608238 4.622606 9.985544 38 1 0 1.201730 5.377083 12.017787 39 1 0 0.545687 6.235931 14.214091 40 1 0 0.599912 10.240734 12.676274 41 1 0 1.258077 9.368508 10.456536 42 1 0 4.749550 8.536200 5.018570 43 1 0 5.061617 6.838372 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847094 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325027 14.566545 11.557791 11.686986 11.588166 11 C 7.252866 5.104797 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625454 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054426 4.884879 4.846670 25 C 3.984066 9.734892 7.056298 6.340606 6.278204 26 C 4.669519 10.803790 8.406157 7.283019 7.187350 27 C 6.044476 11.975359 9.418766 8.619476 8.515885 28 C 6.747293 12.183397 9.274124 9.108668 9.022126 29 C 6.300291 11.252805 8.073993 8.381675 8.323717 30 C 4.995342 10.001184 6.874165 7.001872 6.960200 31 C 8.169614 13.489640 10.517252 10.531444 10.437390 32 H 8.280940 5.347732 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378089 10.835394 8.786182 7.124109 7.015244 39 H 6.728628 12.826729 10.440967 9.400147 9.280529 40 H 7.132649 11.610329 8.207758 9.011880 8.966815 41 H 4.947326 9.335826 5.936807 6.572642 6.563637 42 H 4.910454 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256894 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177074 2.852587 4.620137 12.010650 16 C 4.125922 3.704905 3.434648 5.553263 12.861414 17 C 4.734511 4.266388 4.385355 6.594225 13.649165 18 C 5.438493 4.452884 4.868293 6.833473 13.621776 19 C 5.489443 3.987368 4.445072 6.121519 12.858653 20 C 4.917707 3.302698 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487391 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378389 2.432346 5.372533 26 C 11.299953 10.457685 9.470561 3.707680 4.818551 27 C 12.611914 11.669991 10.732537 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127148 10.815417 10.104220 4.203851 3.501967 30 C 10.759380 9.499834 8.756145 2.822591 4.820111 31 C 14.395909 13.181446 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242830 5.345091 5.871980 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686679 38 H 11.165194 10.529768 9.450553 4.062802 5.616180 39 H 13.422012 12.580593 11.592800 5.805941 3.478751 40 H 12.606889 11.147343 10.546484 4.840098 3.483368 41 H 10.142611 8.740626 8.105190 2.458457 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652162 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020493 6.142932 7.002075 26 C 11.461004 10.047414 8.136057 7.274066 8.207309 27 C 12.716315 11.365983 9.369622 8.529810 9.398746 28 C 12.955046 11.788191 9.628093 8.811059 9.549138 29 C 11.975872 10.968652 8.711513 7.909244 8.541214 30 C 10.638033 9.598373 7.372898 6.539487 7.214834 31 C 14.323210 13.195161 10.999329 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656445 7.964418 6.560900 5.662737 6.774210 38 H 11.453028 9.893880 8.174714 7.318417 8.343831 39 H 13.594585 12.159146 10.247214 9.414886 10.327652 40 H 12.347318 11.495641 9.162508 8.401536 8.912021 41 H 9.913358 9.037577 6.737322 5.927986 6.480439 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384472 26 C 8.932693 9.965337 10.302351 9.705136 8.691420 27 C 10.153940 11.123627 11.369520 10.729151 9.772014 28 C 10.391220 11.259809 11.335119 10.601963 9.725826 29 C 9.455903 10.260491 10.221267 9.417122 8.582260 30 C 8.134825 8.996838 9.025946 8.239245 7.335581 31 C 11.748575 12.569064 12.582934 11.830870 11.007347 32 H 4.706573 4.813956 5.007572 4.962009 4.780690 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761681 7.655359 38 H 8.973310 10.074155 10.549253 10.039879 8.983865 39 H 11.031512 12.025114 12.331268 11.733332 10.765468 40 H 9.872042 10.579105 10.399842 9.532351 8.788151 41 H 7.472503 8.266547 8.182474 7.322487 6.456849 42 H 4.063707 5.012011 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454688 5.534327 4.955936 3.747019 2.414340 30 C 5.092272 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753983 34 H 3.869497 4.581444 6.217316 6.556873 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192239 4.832314 2.704944 2.735572 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933627 6.173889 5.897972 4.612335 3.394989 41 H 4.460966 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434492 13.670143 13.854999 12.829424 11.508833 33 H 9.625368 10.974687 11.514451 10.804058 9.431880 34 H 8.922479 10.199198 10.576860 9.754729 8.413734 35 H 11.135138 12.155770 12.068023 10.938069 9.798262 36 H 6.238317 7.306446 7.293368 6.203429 4.908005 37 H 2.876397 4.206575 5.251151 5.289072 4.302194 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292280 9.440322 9.551290 8.536413 7.252284 43 H 7.806078 9.058911 9.422072 8.615471 7.289888 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989876 3.570839 0.000000 35 H 13.271844 5.609247 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821173 37 H 6.581518 10.688773 7.349304 6.961829 10.046828 38 H 4.567918 12.460963 9.366736 8.833863 11.410896 39 H 2.664446 14.569347 11.702439 11.008872 13.118448 40 H 2.667201 13.146646 11.418675 10.270982 11.058496 41 H 4.585073 10.736525 8.980984 7.865085 8.942046 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590571 2.205560 0.000000 39 H 8.304420 4.648919 2.447808 0.000000 40 H 6.525628 6.310317 4.944784 4.290253 0.000000 41 H 4.099303 4.782053 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459083 10.369248 8.874985 43 H 3.380085 6.114650 7.755279 9.875816 9.147338 41 42 43 41 H 0.000000 42 H 6.515719 0.000000 43 H 6.776018 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051867162 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 = 2822.8699690428 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1018. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3309 2650. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2465. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 738 640. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000477 -0.000000122 -0.000000266 2 9 -0.000001639 0.000001445 0.000000645 3 9 0.000000268 -0.000000037 0.000000069 4 8 -0.000001083 0.000000025 -0.000000388 5 1 -0.000001173 0.000000329 -0.000000138 6 7 -0.000001975 -0.000000231 -0.000000936 7 7 -0.000000985 -0.000000359 -0.000000671 8 7 -0.000001126 -0.000000419 -0.000000781 9 7 0.000000579 -0.000000140 0.000000086 10 7 0.000003107 -0.000000318 0.000000850 11 6 -0.000001612 -0.000000248 -0.000000782 12 6 -0.000001680 -0.000000362 -0.000000908 13 6 -0.000000629 -0.000000517 -0.000000669 14 6 -0.000000612 -0.000000046 -0.000000287 15 6 -0.000000624 0.000000326 0.000000082 16 6 -0.000001105 0.000000741 0.000000235 17 6 -0.000001143 0.000001131 0.000000530 18 6 -0.000000701 0.000001090 0.000000692 19 6 -0.000000250 0.000000745 0.000000504 20 6 -0.000000201 0.000000325 0.000000247 21 6 -0.000000043 -0.000000096 -0.000000105 22 6 0.000000011 -0.000000130 -0.000000086 23 6 -0.000000018 -0.000000182 -0.000000159 24 6 0.000000590 -0.000000175 0.000000054 25 6 0.000001096 -0.000000206 0.000000218 26 6 0.000001110 -0.000000274 0.000000179 27 6 0.000001619 -0.000000305 0.000000333 28 6 0.000002140 -0.000000265 0.000000558 29 6 0.000002143 -0.000000197 0.000000602 30 6 0.000001621 -0.000000171 0.000000430 31 6 0.000002670 -0.000000285 0.000000732 32 1 -0.000001663 -0.000000164 -0.000000742 33 1 -0.000001852 -0.000000395 -0.000001012 34 1 -0.000001492 0.000000744 0.000000095 35 1 -0.000000708 0.000001418 0.000000962 36 1 0.000000350 -0.000000126 0.000000021 37 1 -0.000000114 -0.000000183 -0.000000205 38 1 0.000000713 -0.000000295 0.000000008 39 1 0.000001631 -0.000000345 0.000000297 40 1 0.000002536 -0.000000172 0.000000769 41 1 0.000001613 -0.000000127 0.000000477 42 1 -0.000000226 -0.000000633 -0.000000624 43 1 -0.000000664 -0.000000794 -0.000000917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000040 RMS 0.000000011 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= 8.64D-12 DEPred=-2.02D-12 R=-4.28D+00 Trust test=-4.28D+00 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.25375423D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19255 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10601 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 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-3.13765 D63 -3.10149 0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07504 -0.00000 0.00000 -0.00003 -0.00003 -3.07507 D80 0.06710 -0.00000 0.00000 -0.00003 -0.00003 0.06707 D81 0.07815 -0.00000 0.00000 -0.00003 -0.00003 0.07812 D82 -3.06290 -0.00000 0.00000 -0.00003 -0.00003 -3.06293 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.854356D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233484 5.334818 7.763217 2 9 0 -0.209881 7.357445 1.458847 3 9 0 3.035382 10.100013 4.839441 4 8 0 2.786684 5.893094 5.091417 5 1 0 1.841224 5.708166 5.039602 6 7 0 4.846991 6.242496 1.499958 7 7 0 4.806159 8.242557 2.548194 8 7 0 4.711676 7.233167 3.441761 9 7 0 1.918374 7.707936 8.768187 10 7 0 -0.159769 9.190524 15.909505 11 6 0 4.889049 7.595872 1.403997 12 6 0 4.725135 6.052926 2.797279 13 6 0 4.466993 7.506996 4.832558 14 6 0 2.978497 7.285977 5.179772 15 6 0 2.077011 8.054423 4.163792 16 6 0 1.283489 7.344920 3.263292 17 6 0 0.549883 8.050011 2.326601 18 6 0 0.525038 9.443450 2.307307 19 6 0 1.348608 10.127431 3.174046 20 6 0 2.124183 9.440046 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252299 7.097362 7.625953 23 6 0 1.777289 5.495467 9.377439 24 6 0 1.657976 6.836584 9.749517 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068354 6.441362 12.147558 27 6 0 0.700269 6.918350 13.391483 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732291 9.179791 12.523078 30 6 0 1.099832 8.692675 11.283598 31 6 0 0.149369 8.788417 14.867562 32 1 0 4.989777 8.118164 0.467341 33 1 0 4.646983 5.111132 3.311737 34 1 0 1.269199 6.266396 3.229063 35 1 0 -0.182945 9.937118 1.649701 36 1 0 2.643800 8.886338 6.628800 37 1 0 1.608251 4.622605 9.985546 38 1 0 1.201680 5.377078 12.017775 39 1 0 0.545637 6.235928 14.214079 40 1 0 0.599961 10.240738 12.676285 41 1 0 1.258127 9.368512 10.456548 42 1 0 4.749546 8.536207 5.018569 43 1 0 5.061620 6.838380 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331054 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325028 14.566544 11.557789 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822124 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170585 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054425 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803778 8.406158 7.283019 7.187345 27 C 6.044477 11.975349 9.418766 8.619476 8.515881 28 C 6.747294 12.183396 9.274122 9.108669 9.022126 29 C 6.300292 11.252815 8.073990 8.381676 8.323721 30 C 4.995343 10.001195 6.874162 7.001872 6.960204 31 C 8.169614 13.489639 10.517250 10.531444 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348769 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835373 8.786186 7.124110 7.015236 39 H 6.728629 12.826712 10.440968 9.400148 9.280522 40 H 7.132650 11.610346 8.207753 9.011880 8.966821 41 H 4.947326 9.335848 5.936802 6.572643 6.563645 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033138 0.000000 10 N 15.536846 14.285788 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434648 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594225 13.649164 18 C 5.438493 4.452883 4.868293 6.833473 13.621774 19 C 5.489443 3.987368 4.445072 6.121519 12.858651 20 C 4.917706 3.302698 3.456259 5.022378 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299957 10.457689 9.470567 3.707680 4.818551 27 C 12.611917 11.669995 10.732542 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127145 10.815411 10.104215 4.203850 3.501967 30 C 10.759377 9.499828 8.756140 2.822590 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313437 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242829 5.345090 5.871980 7.749686 14.279354 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686682 38 H 11.165201 10.529777 9.450564 4.062804 5.616180 39 H 13.422018 12.580599 11.592808 5.805942 3.478751 40 H 12.606883 11.147335 10.546475 4.840097 3.483368 41 H 10.142604 8.740616 8.105179 2.458455 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461008 10.047420 8.136064 7.274068 8.207305 27 C 12.716318 11.365987 9.369627 8.529811 9.398742 28 C 12.955046 11.788191 9.628093 8.811058 9.549138 29 C 11.975867 10.968649 8.711506 7.909243 8.541217 30 C 10.638028 9.598370 7.372891 6.539486 7.214837 31 C 14.323209 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075988 2.843494 3.317129 3.999215 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964419 6.560900 5.662737 6.774210 38 H 11.453036 9.893890 8.174727 7.318420 8.343826 39 H 13.594590 12.159153 10.247223 9.414888 10.327647 40 H 12.347311 11.495634 9.162497 8.401534 8.912025 41 H 9.913351 9.037569 6.737308 5.927984 6.480445 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516883 7.602629 7.966542 7.359498 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384471 26 C 8.932686 9.965327 10.302342 9.705130 8.691417 27 C 10.153934 11.123618 11.369511 10.729145 9.772011 28 C 10.391219 11.259809 11.335117 10.601962 9.725825 29 C 9.455909 10.260498 10.221274 9.417126 8.582262 30 C 8.134831 8.996847 9.025954 8.239250 7.335583 31 C 11.748574 12.569063 12.582932 11.830868 11.007345 32 H 4.706572 4.813954 5.007570 4.962008 4.780688 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973298 10.074138 10.549237 10.039869 8.983861 39 H 11.031502 12.025101 12.331254 11.733323 10.765464 40 H 9.872052 10.579119 10.399855 9.532358 8.788153 41 H 7.472516 8.266565 8.182491 7.322498 6.456854 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719848 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092270 4.153501 3.783455 2.471842 1.397876 31 C 8.775263 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753985 34 H 3.869497 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126266 8.866190 9.894421 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192242 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640085 3.394282 40 H 6.933624 6.173888 5.897974 4.612335 3.394989 41 H 4.460962 3.762813 4.053946 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709090 32 H 12.434495 13.670145 13.854998 12.829420 11.508829 33 H 9.625374 10.974692 11.514453 10.804055 9.431876 34 H 8.922472 10.199191 10.576860 9.754735 8.413741 35 H 11.135127 12.155759 12.068021 10.938077 9.798271 36 H 6.238319 7.306447 7.293367 6.203426 4.908002 37 H 2.876397 4.206576 5.251153 5.289075 4.302196 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292288 9.440329 9.551289 8.536404 7.252274 43 H 7.806088 9.058920 9.422073 8.615463 7.289879 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961156 4.989875 3.570840 0.000000 35 H 13.271842 5.609245 7.027141 4.251742 0.000000 36 H 8.608657 6.637565 5.409976 4.506865 5.821173 37 H 6.581520 10.688773 7.349305 6.961829 10.046827 38 H 4.567918 12.460969 9.366747 8.833850 11.410877 39 H 2.664446 14.569351 11.702447 11.008862 13.118431 40 H 2.667201 13.146639 11.418670 10.270992 11.058512 41 H 4.585073 10.736518 8.980977 7.865099 8.942067 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590574 2.205558 0.000000 39 H 8.304422 4.648919 2.447808 0.000000 40 H 6.525623 6.310321 4.944784 4.290253 0.000000 41 H 4.099297 4.782056 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459098 10.369259 8.874971 43 H 3.380085 6.114650 7.755299 9.875830 9.147323 41 42 43 41 H 0.000000 42 H 6.515701 0.000000 43 H 6.775999 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051993006 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 = 2822.8699816268 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3056. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2503 840. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3056. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3077 509. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000539 -0.000000131 -0.000000319 2 9 -0.000001629 0.000001460 0.000000654 3 9 0.000000228 -0.000000044 0.000000042 4 8 -0.000001088 -0.000000000 -0.000000378 5 1 -0.000001151 0.000000339 -0.000000133 6 7 -0.000002013 -0.000000250 -0.000000923 7 7 -0.000001068 -0.000000350 -0.000000680 8 7 -0.000001093 -0.000000442 -0.000000761 9 7 0.000000563 -0.000000146 0.000000082 10 7 0.000003103 -0.000000311 0.000000865 11 6 -0.000001529 -0.000000238 -0.000000773 12 6 -0.000001695 -0.000000352 -0.000000926 13 6 -0.000000612 -0.000000518 -0.000000667 14 6 -0.000000579 -0.000000078 -0.000000252 15 6 -0.000000633 0.000000396 0.000000080 16 6 -0.000001140 0.000000730 0.000000209 17 6 -0.000001166 0.000001059 0.000000504 18 6 -0.000000689 0.000001119 0.000000693 19 6 -0.000000189 0.000000704 0.000000575 20 6 -0.000000192 0.000000391 0.000000224 21 6 -0.000000038 -0.000000115 -0.000000106 22 6 0.000000068 -0.000000104 -0.000000084 23 6 0.000000028 -0.000000159 -0.000000128 24 6 0.000000531 -0.000000176 0.000000053 25 6 0.000001107 -0.000000208 0.000000226 26 6 0.000001115 -0.000000264 0.000000169 27 6 0.000001635 -0.000000287 0.000000340 28 6 0.000002141 -0.000000261 0.000000547 29 6 0.000002126 -0.000000208 0.000000602 30 6 0.000001615 -0.000000177 0.000000445 31 6 0.000002677 -0.000000299 0.000000706 32 1 -0.000001663 -0.000000163 -0.000000744 33 1 -0.000001858 -0.000000392 -0.000001007 34 1 -0.000001493 0.000000745 0.000000096 35 1 -0.000000727 0.000001424 0.000000947 36 1 0.000000356 -0.000000126 0.000000019 37 1 -0.000000111 -0.000000191 -0.000000196 38 1 0.000000727 -0.000000300 0.000000006 39 1 0.000001637 -0.000000344 0.000000299 40 1 0.000002529 -0.000000181 0.000000766 41 1 0.000001601 -0.000000128 0.000000471 42 1 -0.000000221 -0.000000636 -0.000000624 43 1 -0.000000670 -0.000000789 -0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000888 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 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= 1.18D-11 DEPred=-1.85D-12 R=-6.38D+00 Trust test=-6.38D+00 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.06727239D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10601 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00376 D9 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 0.00000 0.00000 0.00000 0.00000 -0.01234 D11 3.13179 0.00000 0.00000 0.00000 0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 -0.00000 0.00000 -0.00000 -0.00000 -3.03366 D14 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02373 0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 0.00000 0.00000 0.00000 0.00000 -0.12026 D20 1.74902 0.00000 0.00000 0.00000 0.00000 1.74902 D21 -0.35856 -0.00000 0.00000 0.00000 0.00000 -0.35856 D22 -2.45076 -0.00000 0.00000 0.00000 0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 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0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07507 0.00000 0.00000 0.00003 0.00003 -3.07504 D80 0.06707 0.00000 0.00000 0.00002 0.00002 0.06710 D81 0.07812 0.00000 0.00000 0.00003 0.00003 0.07814 D82 -3.06293 0.00000 0.00000 0.00003 0.00003 -3.06290 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.698135D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233476 5.334818 7.763215 2 9 0 -0.209881 7.357457 1.458846 3 9 0 3.035391 10.100013 4.839443 4 8 0 2.786678 5.893094 5.091417 5 1 0 1.841218 5.708169 5.039601 6 7 0 4.846988 6.242490 1.499958 7 7 0 4.806162 8.242550 2.548195 8 7 0 4.711675 7.233160 3.441762 9 7 0 1.918374 7.707937 8.768186 10 7 0 -0.159767 9.190522 15.909507 11 6 0 4.889051 7.595866 1.403998 12 6 0 4.725130 6.052920 2.797279 13 6 0 4.466993 7.506990 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077013 8.054426 4.163792 16 6 0 1.283489 7.344926 3.263291 17 6 0 0.549885 8.050020 2.326600 18 6 0 0.525045 9.443459 2.307307 19 6 0 1.348617 10.127436 3.174047 20 6 0 2.124190 9.440049 4.058440 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252296 7.097362 7.625952 23 6 0 1.777282 5.495467 9.377437 24 6 0 1.657973 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068380 6.441364 12.147564 27 6 0 0.700295 6.918351 13.391490 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732265 9.179788 12.523072 30 6 0 1.099805 8.692673 11.283591 31 6 0 0.149370 8.788416 14.867563 32 1 0 4.989782 8.118158 0.467343 33 1 0 4.646974 5.111126 3.311737 34 1 0 1.269195 6.266402 3.229062 35 1 0 -0.182936 9.937130 1.649701 36 1 0 2.643804 8.886338 6.628801 37 1 0 1.608239 4.622606 9.985544 38 1 0 1.201728 5.377082 12.017786 39 1 0 0.545685 6.235931 14.214091 40 1 0 0.599914 10.240734 12.676274 41 1 0 1.258080 9.368508 10.456536 42 1 0 4.749550 8.536200 5.018570 43 1 0 5.061618 6.838372 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847094 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325027 14.566545 11.557791 11.686986 11.588166 11 C 7.252866 5.104797 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625454 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054426 4.884879 4.846670 25 C 3.984066 9.734892 7.056298 6.340606 6.278204 26 C 4.669519 10.803789 8.406157 7.283019 7.187350 27 C 6.044476 11.975359 9.418766 8.619476 8.515885 28 C 6.747293 12.183397 9.274124 9.108668 9.022126 29 C 6.300291 11.252805 8.073993 8.381675 8.323717 30 C 4.995342 10.001185 6.874165 7.001872 6.960200 31 C 8.169614 13.489640 10.517252 10.531444 10.437390 32 H 8.280940 5.347732 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378089 10.835393 8.786183 7.124109 7.015244 39 H 6.728628 12.826729 10.440967 9.400147 9.280529 40 H 7.132649 11.610330 8.207757 9.011880 8.966815 41 H 4.947326 9.335827 5.936807 6.572642 6.563637 42 H 4.910454 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256894 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177074 2.852587 4.620137 12.010650 16 C 4.125922 3.704905 3.434648 5.553263 12.861414 17 C 4.734511 4.266388 4.385355 6.594225 13.649165 18 C 5.438493 4.452884 4.868293 6.833473 13.621776 19 C 5.489443 3.987368 4.445072 6.121519 12.858653 20 C 4.917707 3.302698 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378389 2.432346 5.372533 26 C 11.299953 10.457685 9.470562 3.707680 4.818551 27 C 12.611914 11.669991 10.732538 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127148 10.815416 10.104220 4.203851 3.501967 30 C 10.759380 9.499834 8.756145 2.822591 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242830 5.345091 5.871980 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686679 38 H 11.165194 10.529768 9.450553 4.062802 5.616180 39 H 13.422012 12.580593 11.592800 5.805941 3.478751 40 H 12.606889 11.147343 10.546483 4.840098 3.483368 41 H 10.142610 8.740626 8.105190 2.458457 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652162 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020493 6.142932 7.002075 26 C 11.461004 10.047415 8.136058 7.274066 8.207309 27 C 12.716315 11.365983 9.369622 8.529810 9.398745 28 C 12.955046 11.788191 9.628093 8.811059 9.549138 29 C 11.975871 10.968652 8.711512 7.909244 8.541214 30 C 10.638033 9.598373 7.372898 6.539487 7.214834 31 C 14.323210 13.195161 10.999329 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656445 7.964418 6.560900 5.662737 6.774210 38 H 11.453029 9.893881 8.174715 7.318417 8.343831 39 H 13.594585 12.159147 10.247214 9.414886 10.327652 40 H 12.347317 11.495640 9.162507 8.401536 8.912021 41 H 9.913358 9.037576 6.737322 5.927986 6.480439 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384472 26 C 8.932693 9.965337 10.302351 9.705136 8.691420 27 C 10.153940 11.123627 11.369520 10.729151 9.772014 28 C 10.391220 11.259809 11.335119 10.601963 9.725826 29 C 9.455903 10.260491 10.221268 9.417122 8.582261 30 C 8.134825 8.996838 9.025946 8.239245 7.335581 31 C 11.748575 12.569064 12.582934 11.830869 11.007347 32 H 4.706573 4.813956 5.007572 4.962009 4.780690 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761681 7.655359 38 H 8.973309 10.074154 10.549252 10.039879 8.983865 39 H 11.031511 12.025114 12.331267 11.733332 10.765468 40 H 9.872043 10.579106 10.399843 9.532351 8.788151 41 H 7.472503 8.266548 8.182475 7.322487 6.456850 42 H 4.063707 5.012011 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719848 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454688 5.534327 4.955936 3.747019 2.414340 30 C 5.092272 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753983 34 H 3.869497 4.581444 6.217316 6.556873 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192239 4.832314 2.704944 2.735572 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933627 6.173889 5.897972 4.612335 3.394989 41 H 4.460965 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434493 13.670143 13.854999 12.829424 11.508832 33 H 9.625368 10.974687 11.514451 10.804058 9.431880 34 H 8.922478 10.199197 10.576860 9.754729 8.413734 35 H 11.135138 12.155769 12.068023 10.938069 9.798262 36 H 6.238318 7.306446 7.293368 6.203429 4.908005 37 H 2.876397 4.206575 5.251151 5.289072 4.302194 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292280 9.440322 9.551290 8.536412 7.252283 43 H 7.806078 9.058911 9.422072 8.615471 7.289888 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989876 3.570839 0.000000 35 H 13.271844 5.609247 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821173 37 H 6.581518 10.688773 7.349304 6.961829 10.046827 38 H 4.567918 12.460963 9.366737 8.833862 11.410895 39 H 2.664446 14.569347 11.702439 11.008872 13.118447 40 H 2.667201 13.146646 11.418675 10.270982 11.058497 41 H 4.585073 10.736525 8.980984 7.865086 8.942047 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590571 2.205560 0.000000 39 H 8.304420 4.648919 2.447808 0.000000 40 H 6.525627 6.310318 4.944784 4.290253 0.000000 41 H 4.099302 4.782053 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459084 10.369249 8.874985 43 H 3.380085 6.114650 7.755280 9.875817 9.147337 41 42 43 41 H 0.000000 42 H 6.515718 0.000000 43 H 6.776017 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051874730 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 = 2822.8699697995 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000023 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2136. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2816 1300. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 851. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2962 851. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000480 -0.000000122 -0.000000268 2 9 -0.000001639 0.000001446 0.000000645 3 9 0.000000266 -0.000000037 0.000000068 4 8 -0.000001083 0.000000024 -0.000000388 5 1 -0.000001172 0.000000329 -0.000000138 6 7 -0.000001976 -0.000000232 -0.000000935 7 7 -0.000000989 -0.000000359 -0.000000671 8 7 -0.000001124 -0.000000420 -0.000000780 9 7 0.000000578 -0.000000140 0.000000086 10 7 0.000003107 -0.000000318 0.000000850 11 6 -0.000001609 -0.000000248 -0.000000782 12 6 -0.000001680 -0.000000362 -0.000000909 13 6 -0.000000628 -0.000000517 -0.000000669 14 6 -0.000000610 -0.000000048 -0.000000286 15 6 -0.000000624 0.000000329 0.000000082 16 6 -0.000001106 0.000000741 0.000000234 17 6 -0.000001144 0.000001128 0.000000529 18 6 -0.000000701 0.000001091 0.000000692 19 6 -0.000000248 0.000000743 0.000000507 20 6 -0.000000201 0.000000328 0.000000246 21 6 -0.000000043 -0.000000097 -0.000000105 22 6 0.000000014 -0.000000129 -0.000000086 23 6 -0.000000016 -0.000000181 -0.000000158 24 6 0.000000587 -0.000000175 0.000000054 25 6 0.000001096 -0.000000206 0.000000219 26 6 0.000001110 -0.000000274 0.000000179 27 6 0.000001620 -0.000000305 0.000000333 28 6 0.000002140 -0.000000264 0.000000557 29 6 0.000002142 -0.000000197 0.000000602 30 6 0.000001620 -0.000000171 0.000000431 31 6 0.000002670 -0.000000285 0.000000731 32 1 -0.000001663 -0.000000164 -0.000000742 33 1 -0.000001852 -0.000000395 -0.000001012 34 1 -0.000001492 0.000000744 0.000000095 35 1 -0.000000709 0.000001418 0.000000962 36 1 0.000000350 -0.000000126 0.000000021 37 1 -0.000000114 -0.000000183 -0.000000205 38 1 0.000000713 -0.000000295 0.000000008 39 1 0.000001631 -0.000000345 0.000000297 40 1 0.000002536 -0.000000172 0.000000769 41 1 0.000001613 -0.000000127 0.000000477 42 1 -0.000000226 -0.000000633 -0.000000624 43 1 -0.000000664 -0.000000793 -0.000000917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000000888 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 0.000000010 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= 5.00D-12 DEPred=-1.70D-12 R=-2.95D+00 Trust test=-2.95D+00 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.89779231D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19255 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10601 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 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0.00000 -0.00000 -0.00000 1.03035 D45 0.09162 -0.00000 0.00000 0.00000 0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 0.00000 0.00000 -3.03115 D47 -1.97014 -0.00000 0.00000 0.00000 0.00000 -1.97014 D48 1.19028 -0.00000 0.00000 0.00000 0.00000 1.19028 D49 2.21914 -0.00000 0.00000 0.00000 0.00000 2.21914 D50 -0.90362 -0.00000 0.00000 0.00000 0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D53 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 0.00000 0.00000 3.04243 D55 0.04918 0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00153 0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 0.00000 0.00000 0.00000 0.00000 -0.06331 D61 0.06371 -0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07504 -0.00000 0.00000 -0.00002 -0.00002 -3.07507 D80 0.06710 -0.00000 0.00000 -0.00002 -0.00002 0.06707 D81 0.07814 -0.00000 0.00000 -0.00002 -0.00002 0.07812 D82 -3.06290 -0.00000 0.00000 -0.00002 -0.00002 -3.06293 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.561472D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233484 5.334818 7.763217 2 9 0 -0.209881 7.357446 1.458847 3 9 0 3.035382 10.100013 4.839441 4 8 0 2.786683 5.893094 5.091417 5 1 0 1.841224 5.708166 5.039602 6 7 0 4.846991 6.242495 1.499958 7 7 0 4.806159 8.242556 2.548194 8 7 0 4.711676 7.233166 3.441761 9 7 0 1.918374 7.707936 8.768187 10 7 0 -0.159769 9.190524 15.909505 11 6 0 4.889049 7.595872 1.403997 12 6 0 4.725135 6.052926 2.797279 13 6 0 4.466993 7.506996 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077011 8.054423 4.163792 16 6 0 1.283489 7.344921 3.263292 17 6 0 0.549883 8.050011 2.326601 18 6 0 0.525038 9.443450 2.307307 19 6 0 1.348608 10.127431 3.174046 20 6 0 2.124184 9.440046 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252299 7.097362 7.625953 23 6 0 1.777289 5.495467 9.377439 24 6 0 1.657976 6.836584 9.749517 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068355 6.441362 12.147558 27 6 0 0.700270 6.918350 13.391483 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732290 9.179790 12.523078 30 6 0 1.099831 8.692675 11.283597 31 6 0 0.149369 8.788417 14.867562 32 1 0 4.989778 8.118164 0.467342 33 1 0 4.646983 5.111131 3.311737 34 1 0 1.269198 6.266397 3.229063 35 1 0 -0.182945 9.937119 1.649701 36 1 0 2.643800 8.886338 6.628800 37 1 0 1.608250 4.622605 9.985546 38 1 0 1.201682 5.377078 12.017776 39 1 0 0.545639 6.235928 14.214079 40 1 0 0.599959 10.240738 12.676285 41 1 0 1.258125 9.368511 10.456547 42 1 0 4.749546 8.536207 5.018569 43 1 0 5.061620 6.838380 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331054 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325028 14.566544 11.557789 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822124 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170585 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054425 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803779 8.406158 7.283019 7.187346 27 C 6.044477 11.975349 9.418766 8.619476 8.515882 28 C 6.747294 12.183396 9.274123 9.108668 9.022126 29 C 6.300292 11.252814 8.073990 8.381675 8.323720 30 C 4.995343 10.001195 6.874162 7.001872 6.960204 31 C 8.169614 13.489639 10.517250 10.531444 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348769 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835374 8.786185 7.124110 7.015236 39 H 6.728629 12.826713 10.440968 9.400148 9.280523 40 H 7.132650 11.610345 8.207753 9.011880 8.966821 41 H 4.947326 9.335847 5.936802 6.572643 6.563645 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033138 0.000000 10 N 15.536846 14.285788 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434648 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594225 13.649164 18 C 5.438493 4.452883 4.868293 6.833473 13.621774 19 C 5.489443 3.987368 4.445072 6.121519 12.858651 20 C 4.917706 3.302698 3.456259 5.022378 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299957 10.457689 9.470567 3.707680 4.818551 27 C 12.611917 11.669995 10.732542 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127145 10.815411 10.104216 4.203850 3.501967 30 C 10.759377 9.499829 8.756140 2.822590 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313437 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242829 5.345090 5.871980 7.749686 14.279354 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686682 38 H 11.165201 10.529777 9.450563 4.062804 5.616180 39 H 13.422018 12.580599 11.592808 5.805942 3.478751 40 H 12.606884 11.147335 10.546475 4.840097 3.483368 41 H 10.142605 8.740616 8.105180 2.458455 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981317 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461008 10.047419 8.136064 7.274068 8.207306 27 C 12.716318 11.365987 9.369627 8.529811 9.398742 28 C 12.955046 11.788191 9.628093 8.811058 9.549138 29 C 11.975868 10.968649 8.711507 7.909243 8.541217 30 C 10.638029 9.598370 7.372891 6.539486 7.214837 31 C 14.323209 13.195161 10.999328 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075988 2.843494 3.317129 3.999215 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964419 6.560900 5.662737 6.774210 38 H 11.453035 9.893890 8.174727 7.318419 8.343826 39 H 13.594590 12.159153 10.247223 9.414888 10.327647 40 H 12.347311 11.495634 9.162497 8.401534 8.912025 41 H 9.913351 9.037569 6.737309 5.927984 6.480445 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516883 7.602629 7.966542 7.359498 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384471 26 C 8.932686 9.965328 10.302342 9.705130 8.691417 27 C 10.153934 11.123619 11.369512 10.729145 9.772011 28 C 10.391219 11.259809 11.335117 10.601962 9.725825 29 C 9.455909 10.260498 10.221274 9.417126 8.582262 30 C 8.134831 8.996846 9.025953 8.239250 7.335583 31 C 11.748574 12.569063 12.582932 11.830868 11.007345 32 H 4.706572 4.813954 5.007570 4.962008 4.780689 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973298 10.074139 10.549238 10.039870 8.983861 39 H 11.031502 12.025101 12.331255 11.733324 10.765464 40 H 9.872052 10.579118 10.399855 9.532358 8.788153 41 H 7.472516 8.266564 8.182490 7.322497 6.456854 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011414 4.719848 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092271 4.153501 3.783455 2.471842 1.397876 31 C 8.775263 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753985 34 H 3.869497 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126266 8.866190 9.894421 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192242 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640085 3.394282 40 H 6.933624 6.173888 5.897974 4.612335 3.394989 41 H 4.460962 3.762814 4.053946 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709090 32 H 12.434495 13.670145 13.854998 12.829421 11.508829 33 H 9.625374 10.974692 11.514453 10.804055 9.431877 34 H 8.922472 10.199192 10.576860 9.754735 8.413741 35 H 11.135128 12.155759 12.068021 10.938077 9.798271 36 H 6.238319 7.306447 7.293367 6.203426 4.908002 37 H 2.876397 4.206576 5.251153 5.289075 4.302196 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292287 9.440328 9.551289 8.536405 7.252275 43 H 7.806088 9.058920 9.422073 8.615463 7.289879 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961156 4.989875 3.570840 0.000000 35 H 13.271842 5.609245 7.027141 4.251742 0.000000 36 H 8.608657 6.637565 5.409976 4.506865 5.821173 37 H 6.581520 10.688773 7.349305 6.961829 10.046827 38 H 4.567918 12.460969 9.366746 8.833851 11.410878 39 H 2.664446 14.569351 11.702447 11.008862 13.118432 40 H 2.667201 13.146639 11.418670 10.270992 11.058511 41 H 4.585073 10.736519 8.980977 7.865098 8.942066 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590574 2.205558 0.000000 39 H 8.304421 4.648919 2.447808 0.000000 40 H 6.525623 6.310320 4.944784 4.290253 0.000000 41 H 4.099297 4.782055 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459098 10.369259 8.874972 43 H 3.380085 6.114650 7.755298 9.875830 9.147324 41 42 43 41 H 0.000000 42 H 6.515702 0.000000 43 H 6.776000 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051990263 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 = 2822.8699813525 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2281. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1879 1792. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2281. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2464 1715. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 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 -0.000000537 -0.000000131 -0.000000317 2 9 -0.000001629 0.000001459 0.000000654 3 9 0.000000229 -0.000000043 0.000000043 4 8 -0.000001088 0.000000001 -0.000000379 5 1 -0.000001152 0.000000339 -0.000000134 6 7 -0.000002012 -0.000000249 -0.000000924 7 7 -0.000001064 -0.000000350 -0.000000679 8 7 -0.000001094 -0.000000441 -0.000000762 9 7 0.000000563 -0.000000146 0.000000082 10 7 0.000003103 -0.000000311 0.000000865 11 6 -0.000001533 -0.000000238 -0.000000773 12 6 -0.000001694 -0.000000353 -0.000000926 13 6 -0.000000613 -0.000000518 -0.000000667 14 6 -0.000000580 -0.000000077 -0.000000253 15 6 -0.000000633 0.000000393 0.000000080 16 6 -0.000001138 0.000000731 0.000000210 17 6 -0.000001165 0.000001062 0.000000505 18 6 -0.000000689 0.000001118 0.000000693 19 6 -0.000000192 0.000000706 0.000000572 20 6 -0.000000192 0.000000388 0.000000225 21 6 -0.000000038 -0.000000115 -0.000000106 22 6 0.000000066 -0.000000105 -0.000000084 23 6 0.000000026 -0.000000159 -0.000000130 24 6 0.000000534 -0.000000176 0.000000053 25 6 0.000001106 -0.000000208 0.000000226 26 6 0.000001115 -0.000000264 0.000000170 27 6 0.000001634 -0.000000287 0.000000340 28 6 0.000002141 -0.000000261 0.000000547 29 6 0.000002126 -0.000000207 0.000000602 30 6 0.000001615 -0.000000177 0.000000444 31 6 0.000002676 -0.000000298 0.000000708 32 1 -0.000001663 -0.000000163 -0.000000744 33 1 -0.000001858 -0.000000392 -0.000001007 34 1 -0.000001493 0.000000745 0.000000096 35 1 -0.000000727 0.000001423 0.000000948 36 1 0.000000356 -0.000000126 0.000000019 37 1 -0.000000111 -0.000000191 -0.000000196 38 1 0.000000727 -0.000000300 0.000000006 39 1 0.000001637 -0.000000344 0.000000299 40 1 0.000002529 -0.000000180 0.000000767 41 1 0.000001602 -0.000000128 0.000000471 42 1 -0.000000222 -0.000000636 -0.000000624 43 1 -0.000000669 -0.000000789 -0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000888 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 0.000000009 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= 2.50D-11 DEPred=-1.56D-12 R=-1.60D+01 Trust test=-1.60D+01 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.74072640D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10601 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00376 D9 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 0.00000 0.00000 0.00000 0.00000 -0.01234 D11 3.13179 0.00000 0.00000 0.00000 0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 -0.00000 0.00000 -0.00000 -0.00000 -3.03366 D14 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02373 0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 0.00000 0.00000 0.00000 0.00000 -0.12026 D20 1.74902 0.00000 0.00000 0.00000 0.00000 1.74902 D21 -0.35856 -0.00000 0.00000 0.00000 0.00000 -0.35856 D22 -2.45076 -0.00000 0.00000 0.00000 0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 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0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07507 0.00000 0.00000 0.00002 0.00002 -3.07504 D80 0.06707 0.00000 0.00000 0.00002 0.00002 0.06710 D81 0.07812 0.00000 0.00000 0.00002 0.00002 0.07814 D82 -3.06293 0.00000 0.00000 0.00002 0.00002 -3.06290 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.429858D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233476 5.334818 7.763215 2 9 0 -0.209881 7.357456 1.458846 3 9 0 3.035390 10.100013 4.839443 4 8 0 2.786678 5.893094 5.091417 5 1 0 1.841218 5.708168 5.039601 6 7 0 4.846988 6.242490 1.499958 7 7 0 4.806162 8.242551 2.548195 8 7 0 4.711675 7.233161 3.441762 9 7 0 1.918374 7.707937 8.768186 10 7 0 -0.159767 9.190522 15.909507 11 6 0 4.889051 7.595867 1.403998 12 6 0 4.725131 6.052920 2.797279 13 6 0 4.466993 7.506990 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077013 8.054426 4.163792 16 6 0 1.283489 7.344926 3.263291 17 6 0 0.549885 8.050019 2.326601 18 6 0 0.525045 9.443458 2.307307 19 6 0 1.348617 10.127436 3.174047 20 6 0 2.124190 9.440049 4.058440 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252296 7.097362 7.625952 23 6 0 1.777283 5.495467 9.377437 24 6 0 1.657973 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068379 6.441364 12.147564 27 6 0 0.700294 6.918351 13.391490 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732266 9.179788 12.523072 30 6 0 1.099807 8.692673 11.283592 31 6 0 0.149370 8.788416 14.867563 32 1 0 4.989782 8.118158 0.467343 33 1 0 4.646975 5.111126 3.311737 34 1 0 1.269195 6.266402 3.229062 35 1 0 -0.182936 9.937130 1.649701 36 1 0 2.643803 8.886338 6.628801 37 1 0 1.608239 4.622606 9.985544 38 1 0 1.201726 5.377082 12.017786 39 1 0 0.545683 6.235931 14.214090 40 1 0 0.599916 10.240734 12.676275 41 1 0 1.258082 9.368508 10.456537 42 1 0 4.749549 8.536201 5.018570 43 1 0 5.061618 6.838373 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847094 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325027 14.566545 11.557791 11.686986 11.588166 11 C 7.252866 5.104797 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054426 4.884879 4.846670 25 C 3.984066 9.734892 7.056298 6.340606 6.278204 26 C 4.669519 10.803789 8.406157 7.283019 7.187350 27 C 6.044476 11.975358 9.418766 8.619476 8.515885 28 C 6.747293 12.183397 9.274124 9.108668 9.022126 29 C 6.300291 11.252806 8.073993 8.381675 8.323717 30 C 4.995343 10.001185 6.874165 7.001872 6.960200 31 C 8.169614 13.489640 10.517252 10.531444 10.437390 32 H 8.280940 5.347732 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378089 10.835392 8.786183 7.124109 7.015243 39 H 6.728628 12.826728 10.440967 9.400147 9.280528 40 H 7.132649 11.610330 8.207757 9.011880 8.966815 41 H 4.947326 9.335828 5.936806 6.572643 6.563637 42 H 4.910454 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256894 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177074 2.852587 4.620137 12.010650 16 C 4.125922 3.704905 3.434648 5.553263 12.861414 17 C 4.734511 4.266388 4.385355 6.594225 13.649165 18 C 5.438493 4.452884 4.868293 6.833473 13.621776 19 C 5.489443 3.987368 4.445072 6.121519 12.858653 20 C 4.917707 3.302698 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019270 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299953 10.457685 9.470562 3.707680 4.818551 27 C 12.611914 11.669991 10.732538 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127147 10.815416 10.104220 4.203851 3.501967 30 C 10.759380 9.499834 8.756145 2.822591 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242830 5.345091 5.871980 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686680 38 H 11.165194 10.529768 9.450554 4.062803 5.616180 39 H 13.422013 12.580593 11.592801 5.805941 3.478751 40 H 12.606888 11.147343 10.546483 4.840098 3.483368 41 H 10.142610 8.740625 8.105189 2.458457 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652162 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020493 6.142932 7.002075 26 C 11.461004 10.047415 8.136058 7.274067 8.207309 27 C 12.716315 11.365983 9.369622 8.529810 9.398745 28 C 12.955046 11.788191 9.628093 8.811059 9.549138 29 C 11.975871 10.968652 8.711512 7.909244 8.541215 30 C 10.638032 9.598373 7.372897 6.539487 7.214834 31 C 14.323209 13.195161 10.999329 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656445 7.964418 6.560900 5.662737 6.774210 38 H 11.453029 9.893881 8.174715 7.318417 8.343831 39 H 13.594585 12.159147 10.247214 9.414887 10.327651 40 H 12.347317 11.495640 9.162507 8.401536 8.912021 41 H 9.913358 9.037576 6.737321 5.927986 6.480439 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384471 26 C 8.932692 9.965336 10.302351 9.705136 8.691420 27 C 10.153939 11.123626 11.369519 10.729151 9.772014 28 C 10.391220 11.259809 11.335119 10.601963 9.725826 29 C 9.455904 10.260491 10.221268 9.417123 8.582261 30 C 8.134825 8.996839 9.025946 8.239245 7.335581 31 C 11.748575 12.569064 12.582934 11.830869 11.007347 32 H 4.706573 4.813956 5.007572 4.962009 4.780689 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761681 7.655359 38 H 8.973309 10.074153 10.549251 10.039878 8.983865 39 H 11.031511 12.025113 12.331267 11.733332 10.765468 40 H 9.872043 10.579106 10.399843 9.532351 8.788151 41 H 7.472504 8.266548 8.182475 7.322488 6.456850 42 H 4.063707 5.012011 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719848 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454688 5.534327 4.955936 3.747019 2.414340 30 C 5.092272 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753984 34 H 3.869497 4.581444 6.217316 6.556873 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192239 4.832314 2.704944 2.735572 2.158525 39 H 8.138343 6.859894 5.045625 4.640085 3.394282 40 H 6.933627 6.173889 5.897972 4.612335 3.394989 41 H 4.460965 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434493 13.670143 13.854999 12.829424 11.508832 33 H 9.625368 10.974687 11.514452 10.804058 9.431879 34 H 8.922478 10.199197 10.576860 9.754729 8.413735 35 H 11.135137 12.155769 12.068023 10.938069 9.798262 36 H 6.238318 7.306447 7.293368 6.203429 4.908005 37 H 2.876397 4.206575 5.251151 5.289072 4.302194 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292280 9.440323 9.551290 8.536412 7.252283 43 H 7.806079 9.058912 9.422072 8.615471 7.289888 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989876 3.570839 0.000000 35 H 13.271843 5.609247 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821173 37 H 6.581518 10.688773 7.349304 6.961829 10.046827 38 H 4.567918 12.460963 9.366737 8.833862 11.410894 39 H 2.664446 14.569347 11.702440 11.008871 13.118446 40 H 2.667201 13.146645 11.418675 10.270983 11.058497 41 H 4.585073 10.736525 8.980984 7.865086 8.942048 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590571 2.205560 0.000000 39 H 8.304420 4.648919 2.447808 0.000000 40 H 6.525627 6.310318 4.944784 4.290253 0.000000 41 H 4.099302 4.782053 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459084 10.369249 8.874984 43 H 3.380085 6.114650 7.755281 9.875817 9.147337 41 42 43 41 H 0.000000 42 H 6.515717 0.000000 43 H 6.776016 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051881663 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 = 2822.8699704929 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000021 0.000012 -0.000006 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1896 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2282. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3169 985. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000482 -0.000000122 -0.000000270 2 9 -0.000001638 0.000001446 0.000000646 3 9 0.000000265 -0.000000037 0.000000067 4 8 -0.000001083 0.000000023 -0.000000388 5 1 -0.000001172 0.000000329 -0.000000138 6 7 -0.000001978 -0.000000233 -0.000000935 7 7 -0.000000992 -0.000000358 -0.000000672 8 7 -0.000001123 -0.000000421 -0.000000779 9 7 0.000000577 -0.000000140 0.000000086 10 7 0.000003107 -0.000000317 0.000000851 11 6 -0.000001606 -0.000000248 -0.000000782 12 6 -0.000001681 -0.000000361 -0.000000910 13 6 -0.000000628 -0.000000517 -0.000000668 14 6 -0.000000609 -0.000000049 -0.000000284 15 6 -0.000000625 0.000000331 0.000000082 16 6 -0.000001108 0.000000740 0.000000233 17 6 -0.000001145 0.000001125 0.000000528 18 6 -0.000000700 0.000001093 0.000000692 19 6 -0.000000245 0.000000742 0.000000510 20 6 -0.000000200 0.000000330 0.000000245 21 6 -0.000000043 -0.000000097 -0.000000105 22 6 0.000000016 -0.000000128 -0.000000086 23 6 -0.000000014 -0.000000180 -0.000000156 24 6 0.000000585 -0.000000175 0.000000054 25 6 0.000001096 -0.000000206 0.000000219 26 6 0.000001110 -0.000000273 0.000000178 27 6 0.000001620 -0.000000304 0.000000334 28 6 0.000002140 -0.000000264 0.000000557 29 6 0.000002142 -0.000000198 0.000000602 30 6 0.000001620 -0.000000171 0.000000431 31 6 0.000002671 -0.000000286 0.000000731 32 1 -0.000001663 -0.000000164 -0.000000742 33 1 -0.000001852 -0.000000395 -0.000001012 34 1 -0.000001492 0.000000744 0.000000095 35 1 -0.000000710 0.000001418 0.000000961 36 1 0.000000350 -0.000000126 0.000000021 37 1 -0.000000114 -0.000000184 -0.000000205 38 1 0.000000714 -0.000000295 0.000000008 39 1 0.000001631 -0.000000345 0.000000297 40 1 0.000002535 -0.000000173 0.000000769 41 1 0.000001612 -0.000000127 0.000000477 42 1 -0.000000226 -0.000000633 -0.000000624 43 1 -0.000000665 -0.000000793 -0.000000917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000000888 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 0.000000009 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=-1.43D-12 R= 5.09D+00 Trust test= 5.09D+00 RLast= 4.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.59801534D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19255 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10601 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 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-3.13765 D63 -3.10149 0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07504 -0.00000 0.00000 -0.00002 -0.00002 -3.07507 D80 0.06710 -0.00000 0.00000 -0.00002 -0.00002 0.06708 D81 0.07814 -0.00000 0.00000 -0.00002 -0.00002 0.07812 D82 -3.06290 -0.00000 0.00000 -0.00002 -0.00002 -3.06292 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.314797D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233484 5.334818 7.763217 2 9 0 -0.209881 7.357446 1.458847 3 9 0 3.035383 10.100013 4.839441 4 8 0 2.786683 5.893094 5.091417 5 1 0 1.841224 5.708166 5.039602 6 7 0 4.846990 6.242495 1.499958 7 7 0 4.806159 8.242556 2.548194 8 7 0 4.711676 7.233166 3.441761 9 7 0 1.918374 7.707936 8.768187 10 7 0 -0.159769 9.190524 15.909505 11 6 0 4.889049 7.595872 1.403997 12 6 0 4.725134 6.052926 2.797279 13 6 0 4.466993 7.506995 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077011 8.054423 4.163792 16 6 0 1.283489 7.344921 3.263292 17 6 0 0.549883 8.050012 2.326601 18 6 0 0.525038 9.443451 2.307307 19 6 0 1.348608 10.127431 3.174046 20 6 0 2.124184 9.440046 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252298 7.097362 7.625953 23 6 0 1.777289 5.495467 9.377439 24 6 0 1.657976 6.836584 9.749517 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068356 6.441362 12.147558 27 6 0 0.700271 6.918350 13.391484 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732289 9.179790 12.523078 30 6 0 1.099830 8.692675 11.283597 31 6 0 0.149369 8.788417 14.867562 32 1 0 4.989778 8.118164 0.467342 33 1 0 4.646982 5.111131 3.311737 34 1 0 1.269198 6.266397 3.229063 35 1 0 -0.182945 9.937119 1.649701 36 1 0 2.643800 8.886338 6.628800 37 1 0 1.608250 4.622605 9.985546 38 1 0 1.201684 5.377079 12.017776 39 1 0 0.545641 6.235928 14.214080 40 1 0 0.599957 10.240738 12.676284 41 1 0 1.258123 9.368511 10.456547 42 1 0 4.749546 8.536206 5.018569 43 1 0 5.061620 6.838380 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331054 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325028 14.566544 11.557789 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170585 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054425 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803779 8.406158 7.283019 7.187346 27 C 6.044477 11.975349 9.418766 8.619476 8.515882 28 C 6.747294 12.183396 9.274123 9.108668 9.022126 29 C 6.300291 11.252814 8.073990 8.381675 8.323720 30 C 4.995343 10.001194 6.874162 7.001872 6.960203 31 C 8.169614 13.489639 10.517250 10.531444 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348768 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835375 8.786185 7.124110 7.015236 39 H 6.728629 12.826713 10.440968 9.400148 9.280523 40 H 7.132650 11.610345 8.207753 9.011880 8.966820 41 H 4.947326 9.335846 5.936802 6.572643 6.563644 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033138 0.000000 10 N 15.536846 14.285788 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434648 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594225 13.649164 18 C 5.438493 4.452883 4.868293 6.833473 13.621774 19 C 5.489443 3.987368 4.445072 6.121519 12.858651 20 C 4.917706 3.302698 3.456259 5.022378 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299957 10.457689 9.470567 3.707680 4.818551 27 C 12.611917 11.669994 10.732542 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127145 10.815412 10.104216 4.203851 3.501967 30 C 10.759377 9.499829 8.756140 2.822590 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313437 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242829 5.345090 5.871980 7.749686 14.279354 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686681 38 H 11.165201 10.529776 9.450563 4.062804 5.616180 39 H 13.422017 12.580599 11.592807 5.805942 3.478751 40 H 12.606884 11.147335 10.546475 4.840097 3.483368 41 H 10.142605 8.740617 8.105180 2.458455 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981317 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461008 10.047419 8.136064 7.274068 8.207306 27 C 12.716318 11.365987 9.369627 8.529811 9.398743 28 C 12.955046 11.788191 9.628093 8.811058 9.549138 29 C 11.975868 10.968649 8.711507 7.909243 8.541216 30 C 10.638029 9.598370 7.372891 6.539486 7.214837 31 C 14.323209 13.195161 10.999328 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075988 2.843494 3.317129 3.999215 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964419 6.560900 5.662737 6.774210 38 H 11.453035 9.893889 8.174726 7.318419 8.343826 39 H 13.594589 12.159153 10.247222 9.414888 10.327647 40 H 12.347311 11.495634 9.162498 8.401534 8.912024 41 H 9.913351 9.037570 6.737310 5.927984 6.480445 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516883 7.602629 7.966542 7.359498 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384471 26 C 8.932687 9.965328 10.302343 9.705131 8.691417 27 C 10.153934 11.123619 11.369512 10.729146 9.772011 28 C 10.391219 11.259809 11.335117 10.601962 9.725825 29 C 9.455908 10.260497 10.221274 9.417126 8.582262 30 C 8.134831 8.996846 9.025953 8.239249 7.335583 31 C 11.748574 12.569063 12.582932 11.830868 11.007345 32 H 4.706572 4.813954 5.007570 4.962008 4.780689 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973299 10.074140 10.549239 10.039870 8.983861 39 H 11.031502 12.025102 12.331255 11.733324 10.765464 40 H 9.872052 10.579118 10.399854 9.532358 8.788153 41 H 7.472515 8.266563 8.182490 7.322497 6.456854 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011414 4.719848 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454687 5.534326 4.955937 3.747019 2.414340 30 C 5.092271 4.153501 3.783455 2.471842 1.397876 31 C 8.775263 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753985 34 H 3.869497 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126266 8.866190 9.894421 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192242 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640085 3.394282 40 H 6.933624 6.173888 5.897973 4.612335 3.394989 41 H 4.460962 3.762814 4.053946 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709090 32 H 12.434495 13.670145 13.854998 12.829421 11.508829 33 H 9.625373 10.974692 11.514453 10.804055 9.431877 34 H 8.922472 10.199192 10.576860 9.754734 8.413741 35 H 11.135128 12.155760 12.068022 10.938077 9.798271 36 H 6.238319 7.306447 7.293367 6.203426 4.908002 37 H 2.876397 4.206576 5.251153 5.289075 4.302196 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292287 9.440328 9.551289 8.536405 7.252275 43 H 7.806087 9.058919 9.422073 8.615464 7.289880 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961156 4.989875 3.570840 0.000000 35 H 13.271842 5.609245 7.027141 4.251742 0.000000 36 H 8.608657 6.637565 5.409976 4.506865 5.821173 37 H 6.581520 10.688773 7.349304 6.961829 10.046827 38 H 4.567918 12.460969 9.366746 8.833851 11.410878 39 H 2.664446 14.569351 11.702446 11.008863 13.118432 40 H 2.667201 13.146640 11.418670 10.270991 11.058511 41 H 4.585073 10.736519 8.980978 7.865098 8.942065 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590574 2.205558 0.000000 39 H 8.304421 4.648919 2.447808 0.000000 40 H 6.525623 6.310320 4.944784 4.290253 0.000000 41 H 4.099297 4.782055 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459097 10.369259 8.874972 43 H 3.380085 6.114650 7.755297 9.875829 9.147325 41 42 43 41 H 0.000000 42 H 6.515702 0.000000 43 H 6.776001 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051987772 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 = 2822.8699811035 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000020 -0.000011 0.000006 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1691 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3218 1113. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 Conv=0.25D-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 -0.000000535 -0.000000131 -0.000000315 2 9 -0.000001630 0.000001459 0.000000654 3 9 0.000000231 -0.000000043 0.000000044 4 8 -0.000001088 0.000000002 -0.000000379 5 1 -0.000001153 0.000000339 -0.000000134 6 7 -0.000002010 -0.000000249 -0.000000924 7 7 -0.000001061 -0.000000350 -0.000000679 8 7 -0.000001096 -0.000000440 -0.000000763 9 7 0.000000564 -0.000000146 0.000000083 10 7 0.000003103 -0.000000311 0.000000864 11 6 -0.000001536 -0.000000239 -0.000000774 12 6 -0.000001694 -0.000000353 -0.000000925 13 6 -0.000000614 -0.000000518 -0.000000667 14 6 -0.000000582 -0.000000076 -0.000000255 15 6 -0.000000633 0.000000391 0.000000080 16 6 -0.000001137 0.000000731 0.000000211 17 6 -0.000001164 0.000001065 0.000000506 18 6 -0.000000690 0.000001117 0.000000693 19 6 -0.000000194 0.000000708 0.000000569 20 6 -0.000000193 0.000000386 0.000000226 21 6 -0.000000038 -0.000000114 -0.000000106 22 6 0.000000064 -0.000000106 -0.000000084 23 6 0.000000025 -0.000000160 -0.000000131 24 6 0.000000536 -0.000000176 0.000000053 25 6 0.000001106 -0.000000208 0.000000226 26 6 0.000001115 -0.000000265 0.000000170 27 6 0.000001633 -0.000000288 0.000000340 28 6 0.000002141 -0.000000261 0.000000548 29 6 0.000002127 -0.000000207 0.000000602 30 6 0.000001615 -0.000000177 0.000000444 31 6 0.000002676 -0.000000298 0.000000709 32 1 -0.000001663 -0.000000163 -0.000000744 33 1 -0.000001858 -0.000000392 -0.000001007 34 1 -0.000001493 0.000000745 0.000000096 35 1 -0.000000726 0.000001423 0.000000948 36 1 0.000000356 -0.000000126 0.000000019 37 1 -0.000000111 -0.000000191 -0.000000197 38 1 0.000000726 -0.000000300 0.000000006 39 1 0.000001637 -0.000000344 0.000000299 40 1 0.000002530 -0.000000180 0.000000767 41 1 0.000001602 -0.000000128 0.000000471 42 1 -0.000000222 -0.000000636 -0.000000624 43 1 -0.000000669 -0.000000789 -0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000033 RMS 0.000000009 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= -4.55D-12 DEPred=-1.31D-12 R= 3.46D+00 Trust test= 3.46D+00 RLast= 4.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.46572070D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10601 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00376 D9 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 0.00000 0.00000 0.00000 0.00000 -0.01234 D11 3.13179 0.00000 0.00000 0.00000 0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 -0.00000 0.00000 -0.00000 -0.00000 -3.03366 D14 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02373 0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 0.00000 0.00000 0.00000 0.00000 -0.12026 D20 1.74902 0.00000 0.00000 0.00000 0.00000 1.74902 D21 -0.35856 -0.00000 0.00000 0.00000 0.00000 -0.35856 D22 -2.45076 -0.00000 0.00000 0.00000 0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 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0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07507 0.00000 0.00000 0.00002 0.00002 -3.07504 D80 0.06708 0.00000 0.00000 0.00002 0.00002 0.06710 D81 0.07812 0.00000 0.00000 0.00002 0.00002 0.07814 D82 -3.06292 0.00000 0.00000 0.00002 0.00002 -3.06290 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.203939D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233476 5.334818 7.763215 2 9 0 -0.209881 7.357456 1.458846 3 9 0 3.035390 10.100013 4.839443 4 8 0 2.786679 5.893094 5.091417 5 1 0 1.841219 5.708168 5.039601 6 7 0 4.846988 6.242490 1.499958 7 7 0 4.806162 8.242551 2.548195 8 7 0 4.711675 7.233161 3.441762 9 7 0 1.918374 7.707937 8.768186 10 7 0 -0.159768 9.190522 15.909507 11 6 0 4.889051 7.595867 1.403998 12 6 0 4.725131 6.052921 2.797279 13 6 0 4.466993 7.506991 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077013 8.054426 4.163792 16 6 0 1.283489 7.344926 3.263291 17 6 0 0.549885 8.050019 2.326601 18 6 0 0.525044 9.443458 2.307307 19 6 0 1.348616 10.127436 3.174047 20 6 0 2.124190 9.440049 4.058440 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252296 7.097362 7.625953 23 6 0 1.777283 5.495467 9.377438 24 6 0 1.657973 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068378 6.441364 12.147563 27 6 0 0.700293 6.918351 13.391489 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732267 9.179788 12.523073 30 6 0 1.099808 8.692673 11.283592 31 6 0 0.149370 8.788416 14.867563 32 1 0 4.989782 8.118159 0.467343 33 1 0 4.646975 5.111126 3.311737 34 1 0 1.269195 6.266402 3.229062 35 1 0 -0.182937 9.937129 1.649701 36 1 0 2.643803 8.886338 6.628801 37 1 0 1.608240 4.622606 9.985544 38 1 0 1.201724 5.377082 12.017786 39 1 0 0.545681 6.235930 14.214090 40 1 0 0.599918 10.240734 12.676275 41 1 0 1.258083 9.368508 10.456537 42 1 0 4.749549 8.536201 5.018570 43 1 0 5.061618 6.838373 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847094 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325027 14.566545 11.557790 11.686986 11.588166 11 C 7.252866 5.104797 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054426 4.884879 4.846670 25 C 3.984066 9.734892 7.056298 6.340606 6.278204 26 C 4.669519 10.803788 8.406157 7.283019 7.187349 27 C 6.044476 11.975358 9.418766 8.619476 8.515885 28 C 6.747293 12.183397 9.274124 9.108668 9.022126 29 C 6.300291 11.252806 8.073993 8.381675 8.323717 30 C 4.995343 10.001186 6.874165 7.001872 6.960200 31 C 8.169614 13.489640 10.517252 10.531444 10.437390 32 H 8.280940 5.347732 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378089 10.835391 8.786183 7.124109 7.015243 39 H 6.728628 12.826727 10.440967 9.400147 9.280528 40 H 7.132649 11.610331 8.207757 9.011880 8.966816 41 H 4.947326 9.335829 5.936806 6.572643 6.563638 42 H 4.910454 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256894 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177074 2.852587 4.620137 12.010650 16 C 4.125922 3.704905 3.434648 5.553263 12.861414 17 C 4.734511 4.266388 4.385355 6.594225 13.649165 18 C 5.438493 4.452884 4.868293 6.833473 13.621775 19 C 5.489443 3.987368 4.445072 6.121519 12.858653 20 C 4.917707 3.302698 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019270 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299953 10.457685 9.470562 3.707680 4.818551 27 C 12.611914 11.669991 10.732538 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127147 10.815416 10.104220 4.203851 3.501967 30 C 10.759379 9.499833 8.756144 2.822591 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242830 5.345091 5.871980 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686680 38 H 11.165195 10.529769 9.450554 4.062803 5.616180 39 H 13.422013 12.580593 11.592801 5.805941 3.478751 40 H 12.606888 11.147342 10.546483 4.840098 3.483368 41 H 10.142610 8.740625 8.105189 2.458457 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652162 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777898 5.732281 25 C 10.334507 9.063664 7.020493 6.142932 7.002075 26 C 11.461005 10.047415 8.136058 7.274067 8.207308 27 C 12.716315 11.365983 9.369622 8.529810 9.398745 28 C 12.955046 11.788191 9.628093 8.811059 9.549138 29 C 11.975871 10.968652 8.711512 7.909244 8.541215 30 C 10.638032 9.598373 7.372897 6.539487 7.214834 31 C 14.323209 13.195161 10.999329 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656445 7.964418 6.560900 5.662737 6.774210 38 H 11.453029 9.893881 8.174716 7.318417 8.343830 39 H 13.594585 12.159147 10.247215 9.414887 10.327651 40 H 12.347317 11.495640 9.162506 8.401536 8.912021 41 H 9.913357 9.037576 6.737320 5.927986 6.480440 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384471 26 C 8.932692 9.965336 10.302350 9.705136 8.691420 27 C 10.153939 11.123626 11.369519 10.729151 9.772014 28 C 10.391220 11.259809 11.335119 10.601963 9.725826 29 C 9.455904 10.260491 10.221268 9.417123 8.582261 30 C 8.134825 8.996839 9.025947 8.239245 7.335581 31 C 11.748574 12.569064 12.582934 11.830869 11.007347 32 H 4.706573 4.813956 5.007572 4.962009 4.780689 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761681 7.655359 38 H 8.973308 10.074153 10.549251 10.039878 8.983865 39 H 11.031510 12.025113 12.331266 11.733331 10.765468 40 H 9.872044 10.579107 10.399844 9.532352 8.788151 41 H 7.472504 8.266549 8.182476 7.322488 6.456850 42 H 4.063707 5.012011 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011413 4.719848 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454688 5.534327 4.955936 3.747019 2.414340 30 C 5.092272 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753984 34 H 3.869497 4.581444 6.217316 6.556873 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192239 4.832314 2.704944 2.735572 2.158525 39 H 8.138343 6.859894 5.045625 4.640085 3.394282 40 H 6.933627 6.173889 5.897972 4.612335 3.394989 41 H 4.460965 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434493 13.670143 13.854999 12.829424 11.508832 33 H 9.625369 10.974688 11.514452 10.804057 9.431879 34 H 8.922478 10.199197 10.576860 9.754730 8.413735 35 H 11.135137 12.155768 12.068023 10.938070 9.798263 36 H 6.238318 7.306447 7.293368 6.203429 4.908005 37 H 2.876397 4.206575 5.251151 5.289072 4.302194 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292281 9.440323 9.551290 8.536412 7.252282 43 H 7.806079 9.058912 9.422072 8.615470 7.289887 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989876 3.570839 0.000000 35 H 13.271843 5.609246 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821173 37 H 6.581518 10.688773 7.349304 6.961829 10.046827 38 H 4.567918 12.460964 9.366738 8.833861 11.410893 39 H 2.664446 14.569347 11.702440 11.008871 13.118446 40 H 2.667201 13.146645 11.418675 10.270983 11.058498 41 H 4.585073 10.736525 8.980983 7.865087 8.942048 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590571 2.205560 0.000000 39 H 8.304420 4.648919 2.447808 0.000000 40 H 6.525627 6.310318 4.944784 4.290253 0.000000 41 H 4.099302 4.782053 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459085 10.369250 8.874984 43 H 3.380085 6.114650 7.755282 9.875818 9.147336 41 42 43 41 H 0.000000 42 H 6.515717 0.000000 43 H 6.776016 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051888127 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 = 2822.8699711392 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000019 0.000011 -0.000006 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2132. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2277 1522. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2132. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3365 2672. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 Conv=0.34D-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 -0.000000484 -0.000000123 -0.000000272 2 9 -0.000001638 0.000001447 0.000000646 3 9 0.000000263 -0.000000038 0.000000066 4 8 -0.000001084 0.000000022 -0.000000387 5 1 -0.000001171 0.000000330 -0.000000138 6 7 -0.000001979 -0.000000233 -0.000000934 7 7 -0.000000995 -0.000000358 -0.000000672 8 7 -0.000001122 -0.000000422 -0.000000778 9 7 0.000000577 -0.000000140 0.000000086 10 7 0.000003107 -0.000000317 0.000000851 11 6 -0.000001603 -0.000000247 -0.000000781 12 6 -0.000001681 -0.000000361 -0.000000910 13 6 -0.000000627 -0.000000517 -0.000000668 14 6 -0.000000608 -0.000000050 -0.000000283 15 6 -0.000000625 0.000000334 0.000000082 16 6 -0.000001109 0.000000740 0.000000232 17 6 -0.000001146 0.000001122 0.000000527 18 6 -0.000000700 0.000001094 0.000000692 19 6 -0.000000243 0.000000740 0.000000512 20 6 -0.000000200 0.000000332 0.000000244 21 6 -0.000000043 -0.000000098 -0.000000105 22 6 0.000000018 -0.000000127 -0.000000086 23 6 -0.000000012 -0.000000179 -0.000000155 24 6 0.000000583 -0.000000175 0.000000054 25 6 0.000001097 -0.000000206 0.000000219 26 6 0.000001110 -0.000000273 0.000000178 27 6 0.000001621 -0.000000303 0.000000334 28 6 0.000002140 -0.000000264 0.000000557 29 6 0.000002141 -0.000000198 0.000000602 30 6 0.000001620 -0.000000172 0.000000432 31 6 0.000002671 -0.000000286 0.000000730 32 1 -0.000001663 -0.000000164 -0.000000742 33 1 -0.000001852 -0.000000394 -0.000001012 34 1 -0.000001492 0.000000744 0.000000095 35 1 -0.000000710 0.000001418 0.000000960 36 1 0.000000351 -0.000000126 0.000000021 37 1 -0.000000113 -0.000000184 -0.000000204 38 1 0.000000715 -0.000000295 0.000000008 39 1 0.000001632 -0.000000345 0.000000297 40 1 0.000002535 -0.000000173 0.000000769 41 1 0.000001612 -0.000000127 0.000000477 42 1 -0.000000226 -0.000000633 -0.000000624 43 1 -0.000000665 -0.000000793 -0.000000917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000031 RMS 0.000000008 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= -3.55D-11 DEPred=-1.20D-12 R= 2.95D+01 Trust test= 2.95D+01 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.34552232D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19255 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10601 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 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-3.13765 D63 -3.10149 0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07504 -0.00000 0.00000 -0.00002 -0.00002 -3.07506 D80 0.06710 -0.00000 0.00000 -0.00002 -0.00002 0.06708 D81 0.07814 -0.00000 0.00000 -0.00002 -0.00002 0.07812 D82 -3.06290 -0.00000 0.00000 -0.00002 -0.00002 -3.06292 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.107064D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233483 5.334818 7.763217 2 9 0 -0.209881 7.357446 1.458847 3 9 0 3.035383 10.100013 4.839442 4 8 0 2.786683 5.893094 5.091417 5 1 0 1.841223 5.708166 5.039602 6 7 0 4.846990 6.242495 1.499958 7 7 0 4.806159 8.242556 2.548194 8 7 0 4.711676 7.233166 3.441761 9 7 0 1.918374 7.707936 8.768187 10 7 0 -0.159769 9.190524 15.909506 11 6 0 4.889049 7.595872 1.403997 12 6 0 4.725134 6.052925 2.797279 13 6 0 4.466993 7.506995 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077011 8.054423 4.163792 16 6 0 1.283489 7.344921 3.263292 17 6 0 0.549883 8.050012 2.326601 18 6 0 0.525038 9.443451 2.307307 19 6 0 1.348609 10.127431 3.174046 20 6 0 2.124184 9.440047 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252298 7.097362 7.625953 23 6 0 1.777289 5.495467 9.377439 24 6 0 1.657976 6.836584 9.749517 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068357 6.441362 12.147558 27 6 0 0.700272 6.918350 13.391484 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732288 9.179790 12.523078 30 6 0 1.099829 8.692675 11.283597 31 6 0 0.149369 8.788417 14.867562 32 1 0 4.989778 8.118164 0.467342 33 1 0 4.646982 5.111131 3.311737 34 1 0 1.269198 6.266397 3.229063 35 1 0 -0.182944 9.937120 1.649701 36 1 0 2.643800 8.886338 6.628800 37 1 0 1.608249 4.622605 9.985546 38 1 0 1.201685 5.377079 12.017776 39 1 0 0.545643 6.235928 14.214080 40 1 0 0.599955 10.240738 12.676284 41 1 0 1.258122 9.368511 10.456547 42 1 0 4.749547 8.536206 5.018569 43 1 0 5.061620 6.838379 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331054 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191211 4.231711 10 N 9.325028 14.566544 11.557789 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054425 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803779 8.406158 7.283019 7.187346 27 C 6.044477 11.975350 9.418766 8.619476 8.515882 28 C 6.747293 12.183396 9.274123 9.108668 9.022126 29 C 6.300291 11.252814 8.073990 8.381675 8.323720 30 C 4.995343 10.001194 6.874162 7.001872 6.960203 31 C 8.169614 13.489639 10.517250 10.531444 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348768 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835376 8.786185 7.124110 7.015237 39 H 6.728629 12.826714 10.440968 9.400148 9.280523 40 H 7.132650 11.610344 8.207753 9.011880 8.966820 41 H 4.947326 9.335845 5.936802 6.572643 6.563644 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033138 0.000000 10 N 15.536846 14.285788 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434648 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594225 13.649164 18 C 5.438493 4.452883 4.868293 6.833473 13.621774 19 C 5.489443 3.987368 4.445072 6.121519 12.858651 20 C 4.917706 3.302698 3.456259 5.022378 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299956 10.457689 9.470567 3.707680 4.818551 27 C 12.611917 11.669994 10.732542 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127145 10.815412 10.104216 4.203851 3.501967 30 C 10.759377 9.499829 8.756140 2.822590 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313437 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242829 5.345090 5.871980 7.749686 14.279354 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686681 38 H 11.165201 10.529776 9.450563 4.062804 5.616180 39 H 13.422017 12.580598 11.592807 5.805942 3.478751 40 H 12.606884 11.147335 10.546476 4.840097 3.483368 41 H 10.142605 8.740617 8.105181 2.458455 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652162 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981317 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461007 10.047419 8.136064 7.274068 8.207306 27 C 12.716318 11.365987 9.369627 8.529811 9.398743 28 C 12.955046 11.788191 9.628093 8.811058 9.549138 29 C 11.975868 10.968649 8.711507 7.909243 8.541216 30 C 10.638029 9.598370 7.372892 6.539486 7.214837 31 C 14.323209 13.195161 10.999328 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075988 2.843494 3.317129 3.999215 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964419 6.560900 5.662737 6.774210 38 H 11.453035 9.893889 8.174726 7.318419 8.343826 39 H 13.594589 12.159153 10.247222 9.414888 10.327647 40 H 12.347311 11.495635 9.162498 8.401534 8.912024 41 H 9.913352 9.037570 6.737310 5.927984 6.480445 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516883 7.602629 7.966542 7.359498 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384471 26 C 8.932687 9.965328 10.302343 9.705131 8.691417 27 C 10.153934 11.123619 11.369512 10.729146 9.772011 28 C 10.391219 11.259809 11.335118 10.601962 9.725825 29 C 9.455908 10.260497 10.221273 9.417126 8.582262 30 C 8.134830 8.996846 9.025953 8.239249 7.335583 31 C 11.748574 12.569063 12.582932 11.830868 11.007345 32 H 4.706572 4.813955 5.007570 4.962008 4.780689 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973299 10.074140 10.549239 10.039870 8.983861 39 H 11.031503 12.025102 12.331256 11.733324 10.765464 40 H 9.872051 10.579117 10.399854 9.532357 8.788153 41 H 7.472515 8.266563 8.182489 7.322497 6.456854 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011414 4.719848 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454687 5.534326 4.955937 3.747019 2.414340 30 C 5.092271 4.153501 3.783455 2.471842 1.397876 31 C 8.775263 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753985 34 H 3.869497 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126266 8.866190 9.894421 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192241 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640085 3.394282 40 H 6.933625 6.173888 5.897973 4.612335 3.394989 41 H 4.460962 3.762814 4.053946 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709090 32 H 12.434495 13.670145 13.854998 12.829421 11.508829 33 H 9.625373 10.974692 11.514453 10.804055 9.431877 34 H 8.922472 10.199192 10.576860 9.754734 8.413741 35 H 11.135128 12.155760 12.068022 10.938076 9.798270 36 H 6.238319 7.306447 7.293367 6.203426 4.908002 37 H 2.876397 4.206576 5.251153 5.289075 4.302196 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292287 9.440328 9.551289 8.536405 7.252275 43 H 7.806087 9.058919 9.422073 8.615464 7.289880 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961156 4.989875 3.570840 0.000000 35 H 13.271842 5.609245 7.027141 4.251742 0.000000 36 H 8.608657 6.637565 5.409976 4.506865 5.821173 37 H 6.581520 10.688773 7.349304 6.961829 10.046827 38 H 4.567918 12.460969 9.366746 8.833852 11.410879 39 H 2.664446 14.569350 11.702446 11.008863 13.118433 40 H 2.667201 13.146640 11.418670 10.270991 11.058510 41 H 4.585073 10.736519 8.980978 7.865097 8.942064 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590574 2.205558 0.000000 39 H 8.304421 4.648919 2.447808 0.000000 40 H 6.525623 6.310320 4.944784 4.290253 0.000000 41 H 4.099297 4.782055 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459097 10.369258 8.874973 43 H 3.380085 6.114650 7.755297 9.875829 9.147325 41 42 43 41 H 0.000000 42 H 6.515703 0.000000 43 H 6.776001 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051985456 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 = 2822.8699808719 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000018 -0.000010 0.000006 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 638. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2512 1425. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3195. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2464 1715. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 Conv=0.23D-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 -0.000000532 -0.000000130 -0.000000313 2 9 -0.000001630 0.000001458 0.000000653 3 9 0.000000232 -0.000000043 0.000000045 4 8 -0.000001087 0.000000003 -0.000000380 5 1 -0.000001154 0.000000338 -0.000000134 6 7 -0.000002009 -0.000000248 -0.000000925 7 7 -0.000001058 -0.000000351 -0.000000679 8 7 -0.000001097 -0.000000439 -0.000000764 9 7 0.000000564 -0.000000146 0.000000083 10 7 0.000003103 -0.000000312 0.000000864 11 6 -0.000001538 -0.000000239 -0.000000774 12 6 -0.000001693 -0.000000353 -0.000000924 13 6 -0.000000614 -0.000000518 -0.000000667 14 6 -0.000000583 -0.000000075 -0.000000256 15 6 -0.000000632 0.000000388 0.000000080 16 6 -0.000001136 0.000000731 0.000000212 17 6 -0.000001163 0.000001067 0.000000507 18 6 -0.000000690 0.000001116 0.000000693 19 6 -0.000000196 0.000000709 0.000000567 20 6 -0.000000193 0.000000384 0.000000227 21 6 -0.000000038 -0.000000113 -0.000000106 22 6 0.000000062 -0.000000107 -0.000000084 23 6 0.000000023 -0.000000161 -0.000000132 24 6 0.000000538 -0.000000176 0.000000053 25 6 0.000001106 -0.000000208 0.000000225 26 6 0.000001115 -0.000000265 0.000000170 27 6 0.000001633 -0.000000289 0.000000339 28 6 0.000002141 -0.000000261 0.000000548 29 6 0.000002128 -0.000000207 0.000000602 30 6 0.000001615 -0.000000177 0.000000443 31 6 0.000002676 -0.000000297 0.000000710 32 1 -0.000001663 -0.000000163 -0.000000744 33 1 -0.000001857 -0.000000392 -0.000001007 34 1 -0.000001493 0.000000745 0.000000096 35 1 -0.000000725 0.000001423 0.000000949 36 1 0.000000355 -0.000000126 0.000000019 37 1 -0.000000111 -0.000000190 -0.000000197 38 1 0.000000726 -0.000000300 0.000000006 39 1 0.000001637 -0.000000344 0.000000299 40 1 0.000002530 -0.000000180 0.000000767 41 1 0.000001603 -0.000000128 0.000000472 42 1 -0.000000222 -0.000000636 -0.000000624 43 1 -0.000000669 -0.000000789 -0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000030 RMS 0.000000008 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= 2.55D-11 DEPred=-1.11D-12 R=-2.30D+01 Trust test=-2.30D+01 RLast= 4.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.23412750D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10601 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00376 D9 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 0.00000 0.00000 0.00000 0.00000 -0.01234 D11 3.13179 0.00000 0.00000 0.00000 0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 -0.00000 0.00000 -0.00000 -0.00000 -3.03366 D14 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02373 0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 0.00000 0.00000 0.00000 0.00000 -0.12026 D20 1.74902 0.00000 0.00000 0.00000 0.00000 1.74902 D21 -0.35856 -0.00000 0.00000 0.00000 0.00000 -0.35856 D22 -2.45076 -0.00000 0.00000 0.00000 0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 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0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07506 0.00000 0.00000 0.00002 0.00002 -3.07504 D80 0.06708 0.00000 0.00000 0.00002 0.00002 0.06710 D81 0.07812 0.00000 0.00000 0.00002 0.00002 0.07814 D82 -3.06292 0.00000 0.00000 0.00002 0.00002 -3.06290 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.013706D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233477 5.334818 7.763215 2 9 0 -0.209881 7.357456 1.458846 3 9 0 3.035390 10.100013 4.839443 4 8 0 2.786679 5.893094 5.091417 5 1 0 1.841219 5.708168 5.039601 6 7 0 4.846988 6.242490 1.499958 7 7 0 4.806162 8.242551 2.548195 8 7 0 4.711675 7.233161 3.441762 9 7 0 1.918374 7.707937 8.768186 10 7 0 -0.159768 9.190522 15.909507 11 6 0 4.889051 7.595867 1.403998 12 6 0 4.725131 6.052921 2.797279 13 6 0 4.466993 7.506991 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077013 8.054426 4.163792 16 6 0 1.283489 7.344926 3.263291 17 6 0 0.549885 8.050019 2.326601 18 6 0 0.525044 9.443458 2.307307 19 6 0 1.348616 10.127436 3.174047 20 6 0 2.124189 9.440049 4.058440 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252296 7.097362 7.625953 23 6 0 1.777283 5.495467 9.377438 24 6 0 1.657974 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068377 6.441363 12.147563 27 6 0 0.700292 6.918351 13.391489 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732268 9.179788 12.523073 30 6 0 1.099809 8.692673 11.283592 31 6 0 0.149370 8.788416 14.867562 32 1 0 4.989782 8.118159 0.467342 33 1 0 4.646975 5.111127 3.311737 34 1 0 1.269195 6.266402 3.229062 35 1 0 -0.182937 9.937129 1.649701 36 1 0 2.643803 8.886338 6.628801 37 1 0 1.608240 4.622606 9.985544 38 1 0 1.201723 5.377082 12.017785 39 1 0 0.545680 6.235930 14.214089 40 1 0 0.599919 10.240734 12.676276 41 1 0 1.258085 9.368509 10.456538 42 1 0 4.749549 8.536201 5.018570 43 1 0 5.061618 6.838373 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847094 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325027 14.566545 11.557790 11.686986 11.588166 11 C 7.252866 5.104797 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054426 4.884879 4.846670 25 C 3.984066 9.734891 7.056298 6.340606 6.278204 26 C 4.669519 10.803788 8.406157 7.283019 7.187349 27 C 6.044476 11.975358 9.418766 8.619476 8.515885 28 C 6.747293 12.183397 9.274124 9.108668 9.022126 29 C 6.300291 11.252806 8.073993 8.381675 8.323717 30 C 4.995343 10.001186 6.874165 7.001872 6.960200 31 C 8.169614 13.489640 10.517252 10.531444 10.437390 32 H 8.280940 5.347732 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378089 10.835391 8.786183 7.124109 7.015243 39 H 6.728628 12.826727 10.440967 9.400147 9.280528 40 H 7.132649 11.610331 8.207757 9.011880 8.966816 41 H 4.947326 9.335829 5.936806 6.572643 6.563638 42 H 4.910454 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256894 3.343739 2.455072 3.765452 11.340336 15 C 4.248751 3.177074 2.852587 4.620137 12.010650 16 C 4.125922 3.704905 3.434648 5.553263 12.861414 17 C 4.734511 4.266388 4.385355 6.594225 13.649164 18 C 5.438493 4.452884 4.868293 6.833473 13.621775 19 C 5.489443 3.987368 4.445072 6.121519 12.858653 20 C 4.917707 3.302698 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019270 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299953 10.457686 9.470562 3.707680 4.818551 27 C 12.611914 11.669991 10.732538 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127147 10.815416 10.104220 4.203851 3.501967 30 C 10.759379 9.499833 8.756144 2.822591 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242830 5.345091 5.871980 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686680 38 H 11.165195 10.529769 9.450554 4.062803 5.616180 39 H 13.422013 12.580594 11.592801 5.805941 3.478751 40 H 12.606888 11.147342 10.546482 4.840098 3.483368 41 H 10.142610 8.740624 8.105188 2.458457 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652162 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777898 5.732281 25 C 10.334507 9.063664 7.020493 6.142932 7.002075 26 C 11.461005 10.047415 8.136058 7.274067 8.207308 27 C 12.716315 11.365983 9.369622 8.529810 9.398745 28 C 12.955046 11.788191 9.628093 8.811059 9.549138 29 C 11.975871 10.968652 8.711512 7.909244 8.541215 30 C 10.638032 9.598373 7.372897 6.539487 7.214834 31 C 14.323209 13.195161 10.999329 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656445 7.964418 6.560900 5.662737 6.774210 38 H 11.453029 9.893882 8.174716 7.318417 8.343830 39 H 13.594585 12.159147 10.247215 9.414887 10.327651 40 H 12.347317 11.495640 9.162506 8.401536 8.912021 41 H 9.913357 9.037576 6.737320 5.927986 6.480440 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384471 26 C 8.932692 9.965335 10.302350 9.705135 8.691420 27 C 10.153939 11.123626 11.369519 10.729150 9.772014 28 C 10.391220 11.259809 11.335119 10.601963 9.725826 29 C 9.455904 10.260492 10.221268 9.417123 8.582261 30 C 8.134826 8.996839 9.025947 8.239246 7.335581 31 C 11.748574 12.569064 12.582934 11.830869 11.007346 32 H 4.706573 4.813956 5.007571 4.962009 4.780689 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973308 10.074152 10.549250 10.039878 8.983865 39 H 11.031510 12.025112 12.331266 11.733331 10.765468 40 H 9.872044 10.579107 10.399844 9.532352 8.788151 41 H 7.472505 8.266549 8.182476 7.322488 6.456850 42 H 4.063707 5.012011 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011413 4.719848 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454688 5.534327 4.955936 3.747019 2.414340 30 C 5.092272 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753984 34 H 3.869497 4.581444 6.217316 6.556873 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192239 4.832314 2.704944 2.735572 2.158525 39 H 8.138343 6.859894 5.045625 4.640085 3.394282 40 H 6.933627 6.173889 5.897972 4.612335 3.394989 41 H 4.460965 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434493 13.670144 13.854999 12.829424 11.508832 33 H 9.625369 10.974688 11.514452 10.804057 9.431879 34 H 8.922478 10.199197 10.576860 9.754730 8.413735 35 H 11.135137 12.155768 12.068023 10.938070 9.798263 36 H 6.238318 7.306447 7.293368 6.203429 4.908005 37 H 2.876397 4.206575 5.251151 5.289073 4.302194 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292281 9.440323 9.551290 8.536412 7.252282 43 H 7.806079 9.058912 9.422072 8.615470 7.289887 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989876 3.570839 0.000000 35 H 13.271843 5.609246 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821173 37 H 6.581518 10.688773 7.349304 6.961829 10.046827 38 H 4.567918 12.460964 9.366738 8.833861 11.410893 39 H 2.664446 14.569347 11.702440 11.008871 13.118445 40 H 2.667201 13.146645 11.418675 10.270983 11.058498 41 H 4.585073 10.736524 8.980983 7.865087 8.942049 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590571 2.205560 0.000000 39 H 8.304420 4.648919 2.447808 0.000000 40 H 6.525627 6.310318 4.944784 4.290253 0.000000 41 H 4.099302 4.782053 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459085 10.369250 8.874983 43 H 3.380085 6.114650 7.755282 9.875818 9.147336 41 42 43 41 H 0.000000 42 H 6.515716 0.000000 43 H 6.776015 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051894073 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 = 2822.8699717338 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000018 0.000010 -0.000005 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2417. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1218 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2417. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1691 219. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000486 -0.000000123 -0.000000274 2 9 -0.000001638 0.000001447 0.000000646 3 9 0.000000262 -0.000000038 0.000000065 4 8 -0.000001084 0.000000021 -0.000000387 5 1 -0.000001170 0.000000330 -0.000000138 6 7 -0.000001981 -0.000000234 -0.000000934 7 7 -0.000000997 -0.000000358 -0.000000672 8 7 -0.000001121 -0.000000423 -0.000000778 9 7 0.000000576 -0.000000141 0.000000086 10 7 0.000003107 -0.000000317 0.000000852 11 6 -0.000001600 -0.000000247 -0.000000781 12 6 -0.000001682 -0.000000361 -0.000000911 13 6 -0.000000627 -0.000000517 -0.000000668 14 6 -0.000000607 -0.000000051 -0.000000282 15 6 -0.000000625 0.000000336 0.000000082 16 6 -0.000001110 0.000000740 0.000000231 17 6 -0.000001146 0.000001120 0.000000526 18 6 -0.000000700 0.000001094 0.000000692 19 6 -0.000000241 0.000000739 0.000000515 20 6 -0.000000200 0.000000335 0.000000244 21 6 -0.000000043 -0.000000099 -0.000000105 22 6 0.000000020 -0.000000126 -0.000000086 23 6 -0.000000011 -0.000000179 -0.000000154 24 6 0.000000581 -0.000000175 0.000000054 25 6 0.000001097 -0.000000206 0.000000220 26 6 0.000001110 -0.000000273 0.000000178 27 6 0.000001621 -0.000000303 0.000000334 28 6 0.000002140 -0.000000264 0.000000556 29 6 0.000002140 -0.000000198 0.000000602 30 6 0.000001620 -0.000000172 0.000000432 31 6 0.000002671 -0.000000287 0.000000729 32 1 -0.000001663 -0.000000164 -0.000000742 33 1 -0.000001853 -0.000000394 -0.000001011 34 1 -0.000001492 0.000000744 0.000000095 35 1 -0.000000711 0.000001418 0.000000960 36 1 0.000000351 -0.000000126 0.000000021 37 1 -0.000000113 -0.000000184 -0.000000204 38 1 0.000000715 -0.000000296 0.000000007 39 1 0.000001632 -0.000000345 0.000000298 40 1 0.000002535 -0.000000173 0.000000769 41 1 0.000001612 -0.000000127 0.000000476 42 1 -0.000000225 -0.000000633 -0.000000624 43 1 -0.000000665 -0.000000793 -0.000000917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000029 RMS 0.000000008 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= 1.64D-11 DEPred=-1.01D-12 R=-1.61D+01 Trust test=-1.61D+01 RLast= 3.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.13293894D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19255 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10601 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 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0.00000 -0.00000 -0.00000 1.03035 D45 0.09162 -0.00000 0.00000 0.00000 0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 0.00000 0.00000 -3.03115 D47 -1.97014 -0.00000 0.00000 0.00000 0.00000 -1.97014 D48 1.19028 -0.00000 0.00000 0.00000 0.00000 1.19028 D49 2.21914 -0.00000 0.00000 0.00000 0.00000 2.21914 D50 -0.90362 -0.00000 0.00000 0.00000 0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D53 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 0.00000 0.00000 3.04243 D55 0.04918 0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00153 0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 0.00000 0.00000 0.00000 0.00000 -0.06331 D61 0.06371 -0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10669 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07504 -0.00000 0.00000 -0.00002 -0.00002 -3.07506 D80 0.06710 -0.00000 0.00000 -0.00002 -0.00002 0.06708 D81 0.07814 -0.00000 0.00000 -0.00002 -0.00002 0.07812 D82 -3.06290 -0.00000 0.00000 -0.00002 -0.00002 -3.06292 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.321444D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233483 5.334818 7.763217 2 9 0 -0.209881 7.357447 1.458847 3 9 0 3.035383 10.100013 4.839442 4 8 0 2.786683 5.893094 5.091417 5 1 0 1.841223 5.708166 5.039602 6 7 0 4.846990 6.242495 1.499958 7 7 0 4.806159 8.242556 2.548194 8 7 0 4.711676 7.233166 3.441761 9 7 0 1.918374 7.707936 8.768187 10 7 0 -0.159769 9.190524 15.909506 11 6 0 4.889049 7.595871 1.403997 12 6 0 4.725134 6.052925 2.797279 13 6 0 4.466993 7.506995 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077011 8.054423 4.163792 16 6 0 1.283489 7.344921 3.263292 17 6 0 0.549883 8.050012 2.326601 18 6 0 0.525039 9.443451 2.307307 19 6 0 1.348609 10.127432 3.174047 20 6 0 2.124184 9.440047 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252298 7.097362 7.625953 23 6 0 1.777288 5.495467 9.377439 24 6 0 1.657976 6.836584 9.749517 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068358 6.441362 12.147559 27 6 0 0.700273 6.918350 13.391484 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732288 9.179790 12.523077 30 6 0 1.099829 8.692675 11.283597 31 6 0 0.149369 8.788417 14.867562 32 1 0 4.989778 8.118163 0.467342 33 1 0 4.646982 5.111131 3.311737 34 1 0 1.269198 6.266397 3.229063 35 1 0 -0.182944 9.937120 1.649701 36 1 0 2.643800 8.886338 6.628800 37 1 0 1.608249 4.622605 9.985545 38 1 0 1.201687 5.377079 12.017777 39 1 0 0.545644 6.235928 14.214081 40 1 0 0.599954 10.240738 12.676284 41 1 0 1.258120 9.368511 10.456546 42 1 0 4.749547 8.536206 5.018569 43 1 0 5.061620 6.838379 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331054 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191211 4.231711 10 N 9.325028 14.566544 11.557789 11.686987 11.588166 11 C 7.252866 5.104796 4.637789 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054425 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803780 8.406158 7.283019 7.187346 27 C 6.044477 11.975350 9.418766 8.619476 8.515882 28 C 6.747293 12.183396 9.274123 9.108668 9.022126 29 C 6.300291 11.252813 8.073990 8.381675 8.323720 30 C 4.995343 10.001194 6.874163 7.001872 6.960203 31 C 8.169614 13.489639 10.517251 10.531444 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348768 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835376 8.786185 7.124110 7.015237 39 H 6.728629 12.826714 10.440968 9.400148 9.280523 40 H 7.132650 11.610344 8.207753 9.011880 8.966820 41 H 4.947326 9.335845 5.936803 6.572643 6.563644 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033138 0.000000 10 N 15.536846 14.285788 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434648 5.553263 12.861414 17 C 4.734510 4.266388 4.385355 6.594225 13.649164 18 C 5.438493 4.452883 4.868293 6.833473 13.621774 19 C 5.489443 3.987368 4.445072 6.121519 12.858651 20 C 4.917706 3.302698 3.456259 5.022378 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299956 10.457689 9.470566 3.707680 4.818551 27 C 12.611917 11.669994 10.732542 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127145 10.815412 10.104216 4.203851 3.501967 30 C 10.759377 9.499829 8.756140 2.822590 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313437 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242829 5.345090 5.871980 7.749686 14.279355 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686681 38 H 11.165200 10.529776 9.450562 4.062804 5.616180 39 H 13.422017 12.580598 11.592807 5.805942 3.478751 40 H 12.606884 11.147336 10.546476 4.840097 3.483368 41 H 10.142605 8.740617 8.105181 2.458455 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652162 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981317 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461007 10.047419 8.136063 7.274068 8.207306 27 C 12.716317 11.365987 9.369627 8.529811 9.398743 28 C 12.955046 11.788191 9.628093 8.811058 9.549138 29 C 11.975868 10.968649 8.711507 7.909243 8.541216 30 C 10.638029 9.598370 7.372892 6.539486 7.214836 31 C 14.323209 13.195161 10.999328 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706593 33 H 3.141974 1.075988 2.843494 3.317129 3.999215 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964419 6.560900 5.662737 6.774210 38 H 11.453035 9.893889 8.174726 7.318419 8.343826 39 H 13.594589 12.159152 10.247222 9.414888 10.327647 40 H 12.347312 11.495635 9.162498 8.401534 8.912024 41 H 9.913352 9.037570 6.737310 5.927984 6.480444 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516883 7.602629 7.966542 7.359498 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384471 26 C 8.932687 9.965329 10.302343 9.705131 8.691417 27 C 10.153934 11.123620 11.369513 10.729146 9.772011 28 C 10.391219 11.259809 11.335118 10.601962 9.725825 29 C 9.455908 10.260497 10.221273 9.417126 8.582261 30 C 8.134830 8.996845 9.025953 8.239249 7.335583 31 C 11.748574 12.569063 12.582932 11.830868 11.007345 32 H 4.706572 4.813955 5.007570 4.962008 4.780689 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973300 10.074141 10.549240 10.039871 8.983862 39 H 11.031503 12.025102 12.331256 11.733324 10.765464 40 H 9.872051 10.579117 10.399853 9.532357 8.788153 41 H 7.472514 8.266562 8.182489 7.322496 6.456854 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011414 4.719848 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454687 5.534326 4.955937 3.747019 2.414340 30 C 5.092271 4.153501 3.783455 2.471842 1.397876 31 C 8.775263 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753985 34 H 3.869497 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192241 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640085 3.394282 40 H 6.933625 6.173888 5.897973 4.612335 3.394989 41 H 4.460963 3.762814 4.053946 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709090 32 H 12.434495 13.670145 13.854998 12.829421 11.508829 33 H 9.625373 10.974692 11.514453 10.804055 9.431877 34 H 8.922473 10.199192 10.576860 9.754734 8.413740 35 H 11.135129 12.155760 12.068022 10.938076 9.798270 36 H 6.238319 7.306447 7.293367 6.203426 4.908002 37 H 2.876397 4.206576 5.251153 5.289074 4.302196 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292287 9.440328 9.551289 8.536406 7.252276 43 H 7.806087 9.058919 9.422073 8.615464 7.289880 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961156 4.989876 3.570840 0.000000 35 H 13.271842 5.609245 7.027141 4.251742 0.000000 36 H 8.608657 6.637566 5.409976 4.506865 5.821173 37 H 6.581520 10.688773 7.349304 6.961829 10.046827 38 H 4.567918 12.460968 9.366745 8.833852 11.410880 39 H 2.664446 14.569350 11.702446 11.008863 13.118433 40 H 2.667201 13.146640 11.418671 10.270991 11.058510 41 H 4.585073 10.736519 8.980978 7.865097 8.942064 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590574 2.205558 0.000000 39 H 8.304421 4.648919 2.447808 0.000000 40 H 6.525624 6.310320 4.944784 4.290253 0.000000 41 H 4.099298 4.782055 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459096 10.369258 8.874973 43 H 3.380085 6.114650 7.755296 9.875828 9.147325 41 42 43 41 H 0.000000 42 H 6.515703 0.000000 43 H 6.776002 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051983301 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 = 2822.8699806564 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000017 -0.000010 0.000005 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3432 1155. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1759 1274. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 Conv=0.21D-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 -0.000000531 -0.000000130 -0.000000312 2 9 -0.000001630 0.000001458 0.000000653 3 9 0.000000233 -0.000000043 0.000000046 4 8 -0.000001087 0.000000003 -0.000000380 5 1 -0.000001154 0.000000338 -0.000000134 6 7 -0.000002008 -0.000000247 -0.000000925 7 7 -0.000001056 -0.000000351 -0.000000679 8 7 -0.000001098 -0.000000438 -0.000000764 9 7 0.000000565 -0.000000145 0.000000083 10 7 0.000003103 -0.000000312 0.000000863 11 6 -0.000001541 -0.000000240 -0.000000774 12 6 -0.000001693 -0.000000354 -0.000000924 13 6 -0.000000615 -0.000000518 -0.000000667 14 6 -0.000000584 -0.000000074 -0.000000257 15 6 -0.000000632 0.000000386 0.000000080 16 6 -0.000001135 0.000000732 0.000000213 17 6 -0.000001163 0.000001069 0.000000507 18 6 -0.000000691 0.000001115 0.000000693 19 6 -0.000000198 0.000000710 0.000000565 20 6 -0.000000193 0.000000381 0.000000227 21 6 -0.000000038 -0.000000113 -0.000000106 22 6 0.000000060 -0.000000108 -0.000000084 23 6 0.000000022 -0.000000162 -0.000000133 24 6 0.000000540 -0.000000176 0.000000053 25 6 0.000001105 -0.000000208 0.000000225 26 6 0.000001115 -0.000000265 0.000000171 27 6 0.000001632 -0.000000289 0.000000339 28 6 0.000002141 -0.000000262 0.000000548 29 6 0.000002128 -0.000000206 0.000000602 30 6 0.000001616 -0.000000177 0.000000443 31 6 0.000002676 -0.000000297 0.000000710 32 1 -0.000001663 -0.000000163 -0.000000744 33 1 -0.000001857 -0.000000393 -0.000001007 34 1 -0.000001493 0.000000745 0.000000096 35 1 -0.000000725 0.000001423 0.000000949 36 1 0.000000355 -0.000000126 0.000000019 37 1 -0.000000111 -0.000000190 -0.000000197 38 1 0.000000725 -0.000000299 0.000000006 39 1 0.000001636 -0.000000344 0.000000298 40 1 0.000002530 -0.000000179 0.000000767 41 1 0.000001603 -0.000000128 0.000000472 42 1 -0.000000222 -0.000000636 -0.000000624 43 1 -0.000000669 -0.000000789 -0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000028 RMS 0.000000007 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 Trust test= 0.00D+00 RLast= 3.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.03914999D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23219 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10601 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00376 D9 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 0.00000 0.00000 0.00000 0.00000 -0.01234 D11 3.13179 0.00000 0.00000 0.00000 0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 -0.00000 0.00000 -0.00000 -0.00000 -3.03366 D14 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02373 0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 0.00000 0.00000 0.00000 0.00000 -0.12026 D20 1.74902 0.00000 0.00000 0.00000 0.00000 1.74902 D21 -0.35856 -0.00000 0.00000 0.00000 0.00000 -0.35856 D22 -2.45076 -0.00000 0.00000 0.00000 0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 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0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10669 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07506 0.00000 0.00000 0.00002 0.00002 -3.07505 D80 0.06708 0.00000 0.00000 0.00002 0.00002 0.06709 D81 0.07812 0.00000 0.00000 0.00002 0.00002 0.07814 D82 -3.06292 0.00000 0.00000 0.00002 0.00002 -3.06290 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.535314D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233477 5.334818 7.763215 2 9 0 -0.209881 7.357455 1.458846 3 9 0 3.035389 10.100013 4.839443 4 8 0 2.786679 5.893094 5.091417 5 1 0 1.841219 5.708168 5.039601 6 7 0 4.846988 6.242491 1.499958 7 7 0 4.806162 8.242551 2.548195 8 7 0 4.711675 7.233161 3.441762 9 7 0 1.918374 7.707937 8.768186 10 7 0 -0.159768 9.190523 15.909507 11 6 0 4.889051 7.595867 1.403998 12 6 0 4.725131 6.052921 2.797279 13 6 0 4.466993 7.506991 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077013 8.054425 4.163792 16 6 0 1.283489 7.344925 3.263291 17 6 0 0.549885 8.050018 2.326601 18 6 0 0.525044 9.443457 2.307307 19 6 0 1.348616 10.127436 3.174047 20 6 0 2.124189 9.440049 4.058440 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252296 7.097362 7.625953 23 6 0 1.777283 5.495467 9.377438 24 6 0 1.657974 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068376 6.441363 12.147563 27 6 0 0.700291 6.918351 13.391489 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732269 9.179788 12.523073 30 6 0 1.099809 8.692673 11.283592 31 6 0 0.149370 8.788416 14.867562 32 1 0 4.989782 8.118159 0.467342 33 1 0 4.646976 5.111127 3.311737 34 1 0 1.269196 6.266401 3.229062 35 1 0 -0.182937 9.937128 1.649701 36 1 0 2.643803 8.886338 6.628801 37 1 0 1.608241 4.622606 9.985544 38 1 0 1.201721 5.377082 12.017785 39 1 0 0.545678 6.235930 14.214089 40 1 0 0.599921 10.240734 12.676276 41 1 0 1.258087 9.368509 10.456538 42 1 0 4.749549 8.536201 5.018570 43 1 0 5.061618 6.838373 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325027 14.566545 11.557790 11.686986 11.588166 11 C 7.252866 5.104797 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054426 4.884879 4.846670 25 C 3.984066 9.734891 7.056298 6.340606 6.278204 26 C 4.669519 10.803788 8.406157 7.283019 7.187349 27 C 6.044477 11.975357 9.418766 8.619476 8.515885 28 C 6.747293 12.183397 9.274124 9.108668 9.022126 29 C 6.300291 11.252807 8.073993 8.381675 8.323718 30 C 4.995343 10.001186 6.874165 7.001872 6.960200 31 C 8.169614 13.489640 10.517252 10.531444 10.437390 32 H 8.280940 5.347732 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378089 10.835390 8.786183 7.124109 7.015242 39 H 6.728628 12.826726 10.440967 9.400147 9.280528 40 H 7.132649 11.610332 8.207757 9.011880 8.966816 41 H 4.947326 9.335830 5.936806 6.572643 6.563638 42 H 4.910454 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256894 3.343739 2.455072 3.765452 11.340336 15 C 4.248751 3.177074 2.852587 4.620137 12.010650 16 C 4.125922 3.704905 3.434648 5.553263 12.861414 17 C 4.734511 4.266388 4.385355 6.594225 13.649164 18 C 5.438493 4.452884 4.868293 6.833473 13.621775 19 C 5.489443 3.987368 4.445072 6.121519 12.858653 20 C 4.917707 3.302698 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019270 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299954 10.457686 9.470562 3.707680 4.818551 27 C 12.611914 11.669992 10.732538 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127147 10.815416 10.104220 4.203851 3.501967 30 C 10.759379 9.499833 8.756144 2.822591 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242830 5.345090 5.871980 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686680 38 H 11.165195 10.529769 9.450555 4.062803 5.616180 39 H 13.422013 12.580594 11.592801 5.805941 3.478751 40 H 12.606888 11.147342 10.546482 4.840098 3.483368 41 H 10.142610 8.740624 8.105188 2.458457 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652162 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777898 5.732281 25 C 10.334507 9.063664 7.020493 6.142932 7.002075 26 C 11.461005 10.047415 8.136059 7.274067 8.207308 27 C 12.716315 11.365984 9.369623 8.529810 9.398745 28 C 12.955046 11.788191 9.628093 8.811059 9.549138 29 C 11.975871 10.968652 8.711511 7.909244 8.541215 30 C 10.638032 9.598373 7.372897 6.539487 7.214834 31 C 14.323209 13.195161 10.999329 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656445 7.964418 6.560900 5.662737 6.774210 38 H 11.453030 9.893882 8.174717 7.318417 8.343830 39 H 13.594586 12.159148 10.247215 9.414887 10.327651 40 H 12.347316 11.495639 9.162506 8.401536 8.912021 41 H 9.913357 9.037575 6.737320 5.927986 6.480440 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384471 26 C 8.932692 9.965335 10.302350 9.705135 8.691419 27 C 10.153939 11.123625 11.369519 10.729150 9.772014 28 C 10.391220 11.259809 11.335119 10.601963 9.725826 29 C 9.455904 10.260492 10.221269 9.417123 8.582261 30 C 8.134826 8.996840 9.025947 8.239246 7.335581 31 C 11.748574 12.569064 12.582934 11.830869 11.007346 32 H 4.706573 4.813956 5.007571 4.962009 4.780689 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973308 10.074152 10.549250 10.039877 8.983865 39 H 11.031510 12.025112 12.331265 11.733331 10.765467 40 H 9.872044 10.579108 10.399845 9.532352 8.788151 41 H 7.472505 8.266550 8.182477 7.322489 6.456850 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011413 4.719848 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454688 5.534327 4.955936 3.747019 2.414340 30 C 5.092272 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753984 34 H 3.869497 4.581444 6.217316 6.556873 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192239 4.832314 2.704944 2.735572 2.158525 39 H 8.138343 6.859895 5.045625 4.640085 3.394282 40 H 6.933627 6.173889 5.897972 4.612335 3.394989 41 H 4.460965 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434493 13.670144 13.854999 12.829424 11.508832 33 H 9.625369 10.974688 11.514452 10.804057 9.431879 34 H 8.922477 10.199197 10.576860 9.754730 8.413735 35 H 11.135136 12.155768 12.068023 10.938070 9.798263 36 H 6.238318 7.306447 7.293368 6.203428 4.908004 37 H 2.876397 4.206575 5.251151 5.289073 4.302194 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292281 9.440323 9.551290 8.536411 7.252282 43 H 7.806080 9.058913 9.422072 8.615470 7.289887 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989876 3.570839 0.000000 35 H 13.271843 5.609246 7.027141 4.251742 0.000000 36 H 8.608657 6.637566 5.409975 4.506865 5.821173 37 H 6.581518 10.688773 7.349304 6.961829 10.046827 38 H 4.567918 12.460964 9.366738 8.833861 11.410892 39 H 2.664446 14.569347 11.702440 11.008870 13.118445 40 H 2.667201 13.146645 11.418674 10.270984 11.058499 41 H 4.585073 10.736524 8.980983 7.865088 8.942050 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590571 2.205560 0.000000 39 H 8.304420 4.648919 2.447808 0.000000 40 H 6.525627 6.310318 4.944784 4.290253 0.000000 41 H 4.099302 4.782053 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459086 10.369251 8.874983 43 H 3.380085 6.114650 7.755283 9.875819 9.147335 41 42 43 41 H 0.000000 42 H 6.515715 0.000000 43 H 6.776015 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051899458 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 = 2822.8699722723 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000016 0.000009 -0.000005 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2161. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1691 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1928 1813. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000488 -0.000000123 -0.000000275 2 9 -0.000001637 0.000001448 0.000000647 3 9 0.000000261 -0.000000038 0.000000064 4 8 -0.000001084 0.000000021 -0.000000387 5 1 -0.000001169 0.000000331 -0.000000137 6 7 -0.000001982 -0.000000235 -0.000000934 7 7 -0.000001000 -0.000000357 -0.000000672 8 7 -0.000001120 -0.000000423 -0.000000777 9 7 0.000000576 -0.000000141 0.000000086 10 7 0.000003106 -0.000000317 0.000000852 11 6 -0.000001598 -0.000000247 -0.000000781 12 6 -0.000001682 -0.000000361 -0.000000911 13 6 -0.000000626 -0.000000517 -0.000000668 14 6 -0.000000606 -0.000000052 -0.000000281 15 6 -0.000000626 0.000000338 0.000000082 16 6 -0.000001111 0.000000739 0.000000231 17 6 -0.000001147 0.000001118 0.000000526 18 6 -0.000000699 0.000001095 0.000000692 19 6 -0.000000239 0.000000738 0.000000517 20 6 -0.000000199 0.000000337 0.000000243 21 6 -0.000000042 -0.000000099 -0.000000105 22 6 0.000000022 -0.000000125 -0.000000086 23 6 -0.000000009 -0.000000178 -0.000000153 24 6 0.000000579 -0.000000175 0.000000053 25 6 0.000001098 -0.000000206 0.000000220 26 6 0.000001111 -0.000000272 0.000000177 27 6 0.000001622 -0.000000302 0.000000334 28 6 0.000002140 -0.000000264 0.000000556 29 6 0.000002140 -0.000000199 0.000000602 30 6 0.000001620 -0.000000172 0.000000433 31 6 0.000002671 -0.000000287 0.000000728 32 1 -0.000001663 -0.000000164 -0.000000742 33 1 -0.000001853 -0.000000394 -0.000001011 34 1 -0.000001492 0.000000744 0.000000095 35 1 -0.000000712 0.000001419 0.000000960 36 1 0.000000351 -0.000000126 0.000000021 37 1 -0.000000113 -0.000000184 -0.000000204 38 1 0.000000715 -0.000000296 0.000000007 39 1 0.000001632 -0.000000345 0.000000298 40 1 0.000002535 -0.000000174 0.000000768 41 1 0.000001611 -0.000000127 0.000000476 42 1 -0.000000225 -0.000000633 -0.000000624 43 1 -0.000000665 -0.000000793 -0.000000917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003106 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000026 RMS 0.000000007 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 Trust test= 0.00D+00 RLast= 3.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-9.53951622D-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= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19255 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23219 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10601 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 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-3.13765 D63 -3.10149 0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10669 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07505 -0.00000 0.00000 -0.00002 -0.00002 -3.07506 D80 0.06709 -0.00000 0.00000 -0.00002 -0.00002 0.06708 D81 0.07814 -0.00000 0.00000 -0.00002 -0.00002 0.07812 D82 -3.06290 -0.00000 0.00000 -0.00002 -0.00002 -3.06292 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.848620D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233483 5.334818 7.763217 2 9 0 -0.209881 7.357447 1.458847 3 9 0 3.035384 10.100013 4.839442 4 8 0 2.786683 5.893094 5.091417 5 1 0 1.841223 5.708166 5.039602 6 7 0 4.846990 6.242495 1.499958 7 7 0 4.806159 8.242555 2.548194 8 7 0 4.711676 7.233165 3.441761 9 7 0 1.918374 7.707936 8.768187 10 7 0 -0.159769 9.190524 15.909506 11 6 0 4.889049 7.595871 1.403997 12 6 0 4.725134 6.052925 2.797279 13 6 0 4.466993 7.506995 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077011 8.054424 4.163792 16 6 0 1.283489 7.344921 3.263292 17 6 0 0.549883 8.050012 2.326601 18 6 0 0.525039 9.443451 2.307307 19 6 0 1.348609 10.127432 3.174047 20 6 0 2.124185 9.440047 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252298 7.097362 7.625953 23 6 0 1.777288 5.495467 9.377439 24 6 0 1.657976 6.836584 9.749517 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068359 6.441362 12.147559 27 6 0 0.700273 6.918350 13.391484 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732287 9.179790 12.523077 30 6 0 1.099828 8.692675 11.283597 31 6 0 0.149369 8.788417 14.867562 32 1 0 4.989778 8.118163 0.467342 33 1 0 4.646981 5.111131 3.311737 34 1 0 1.269198 6.266397 3.229063 35 1 0 -0.182944 9.937120 1.649701 36 1 0 2.643800 8.886338 6.628800 37 1 0 1.608249 4.622605 9.985545 38 1 0 1.201688 5.377079 12.017777 39 1 0 0.545646 6.235928 14.214081 40 1 0 0.599953 10.240737 12.676283 41 1 0 1.258119 9.368511 10.456546 42 1 0 4.749547 8.536206 5.018569 43 1 0 5.061620 6.838379 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331054 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191211 4.231711 10 N 9.325028 14.566544 11.557789 11.686987 11.588166 11 C 7.252866 5.104796 4.637789 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054426 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803780 8.406158 7.283019 7.187346 27 C 6.044477 11.975350 9.418766 8.619476 8.515882 28 C 6.747293 12.183396 9.274123 9.108668 9.022126 29 C 6.300291 11.252813 8.073990 8.381675 8.323720 30 C 4.995343 10.001193 6.874163 7.001872 6.960203 31 C 8.169614 13.489639 10.517251 10.531444 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348768 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835377 8.786185 7.124110 7.015237 39 H 6.728629 12.826715 10.440968 9.400148 9.280524 40 H 7.132650 11.610343 8.207753 9.011880 8.966820 41 H 4.947326 9.335844 5.936803 6.572643 6.563644 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033138 0.000000 10 N 15.536846 14.285788 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434648 5.553263 12.861414 17 C 4.734510 4.266388 4.385355 6.594225 13.649164 18 C 5.438493 4.452883 4.868293 6.833473 13.621774 19 C 5.489443 3.987368 4.445072 6.121519 12.858652 20 C 4.917706 3.302698 3.456259 5.022378 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299956 10.457689 9.470566 3.707680 4.818551 27 C 12.611917 11.669994 10.732542 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127145 10.815412 10.104216 4.203851 3.501967 30 C 10.759377 9.499829 8.756141 2.822590 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313437 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242829 5.345090 5.871980 7.749686 14.279355 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686681 38 H 11.165200 10.529775 9.450562 4.062804 5.616180 39 H 13.422017 12.580598 11.592807 5.805942 3.478751 40 H 12.606884 11.147336 10.546476 4.840097 3.483368 41 H 10.142606 8.740618 8.105181 2.458455 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652162 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981317 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461007 10.047419 8.136063 7.274068 8.207306 27 C 12.716317 11.365987 9.369626 8.529811 9.398743 28 C 12.955046 11.788191 9.628093 8.811058 9.549138 29 C 11.975868 10.968649 8.711507 7.909243 8.541216 30 C 10.638029 9.598370 7.372892 6.539486 7.214836 31 C 14.323209 13.195161 10.999328 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999215 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964419 6.560900 5.662737 6.774210 38 H 11.453034 9.893888 8.174725 7.318419 8.343826 39 H 13.594589 12.159152 10.247222 9.414888 10.327648 40 H 12.347312 11.495635 9.162499 8.401534 8.912024 41 H 9.913352 9.037570 6.737311 5.927984 6.480444 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516883 7.602629 7.966542 7.359498 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384471 26 C 8.932687 9.965329 10.302344 9.705131 8.691417 27 C 10.153935 11.123620 11.369513 10.729146 9.772012 28 C 10.391219 11.259809 11.335118 10.601962 9.725825 29 C 9.455908 10.260497 10.221273 9.417125 8.582261 30 C 8.134830 8.996845 9.025952 8.239249 7.335583 31 C 11.748574 12.569063 12.582932 11.830868 11.007345 32 H 4.706572 4.813955 5.007570 4.962008 4.780689 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973300 10.074141 10.549240 10.039871 8.983862 39 H 11.031503 12.025103 12.331256 11.733325 10.765464 40 H 9.872051 10.579117 10.399853 9.532357 8.788153 41 H 7.472514 8.266562 8.182488 7.322496 6.456854 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011414 4.719848 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454687 5.534326 4.955937 3.747019 2.414340 30 C 5.092271 4.153501 3.783455 2.471842 1.397876 31 C 8.775263 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753985 34 H 3.869497 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192241 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640085 3.394282 40 H 6.933625 6.173888 5.897973 4.612335 3.394989 41 H 4.460963 3.762814 4.053946 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709090 32 H 12.434495 13.670145 13.854998 12.829421 11.508829 33 H 9.625373 10.974691 11.514452 10.804055 9.431877 34 H 8.922473 10.199192 10.576860 9.754734 8.413740 35 H 11.135129 12.155761 12.068022 10.938076 9.798270 36 H 6.238319 7.306447 7.293367 6.203426 4.908002 37 H 2.876397 4.206576 5.251153 5.289074 4.302196 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292286 9.440328 9.551289 8.536406 7.252276 43 H 7.806087 9.058919 9.422073 8.615464 7.289881 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961156 4.989876 3.570840 0.000000 35 H 13.271842 5.609245 7.027141 4.251742 0.000000 36 H 8.608657 6.637566 5.409976 4.506865 5.821173 37 H 6.581520 10.688773 7.349304 6.961829 10.046827 38 H 4.567918 12.460968 9.366745 8.833852 11.410880 39 H 2.664446 14.569350 11.702446 11.008864 13.118434 40 H 2.667201 13.146640 11.418671 10.270991 11.058509 41 H 4.585073 10.736520 8.980978 7.865096 8.942063 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590574 2.205558 0.000000 39 H 8.304421 4.648919 2.447808 0.000000 40 H 6.525624 6.310320 4.944784 4.290253 0.000000 41 H 4.099298 4.782055 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459096 10.369258 8.874973 43 H 3.380085 6.114650 7.755295 9.875828 9.147326 41 42 43 41 H 0.000000 42 H 6.515704 0.000000 43 H 6.776002 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051981344 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 = 2822.8699804607 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000015 -0.000009 0.000005 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2765. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2861 542. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1306. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2245 2125. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 4 cycles NFock= 4 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 -0.000000540 -0.000000113 -0.000000276 2 9 -0.000001640 0.000001446 0.000000638 3 9 0.000000217 -0.000000050 0.000000037 4 8 -0.000001105 -0.000000002 -0.000000380 5 1 -0.000001139 0.000000340 -0.000000136 6 7 -0.000002007 -0.000000252 -0.000000923 7 7 -0.000001051 -0.000000351 -0.000000671 8 7 -0.000001100 -0.000000445 -0.000000765 9 7 0.000000573 -0.000000186 0.000000071 10 7 0.000003098 -0.000000305 0.000000883 11 6 -0.000001543 -0.000000240 -0.000000780 12 6 -0.000001693 -0.000000350 -0.000000919 13 6 -0.000000608 -0.000000511 -0.000000661 14 6 -0.000000606 -0.000000065 -0.000000208 15 6 -0.000000614 0.000000372 0.000000094 16 6 -0.000001119 0.000000734 0.000000226 17 6 -0.000001184 0.000001009 0.000000500 18 6 -0.000000743 0.000001033 0.000000635 19 6 -0.000000167 0.000000954 0.000000594 20 6 -0.000000134 0.000000288 0.000000282 21 6 -0.000000055 -0.000000122 -0.000000069 22 6 0.000000072 -0.000000081 -0.000000117 23 6 0.000000029 -0.000000158 -0.000000166 24 6 0.000000544 -0.000000157 0.000000035 25 6 0.000001107 -0.000000210 0.000000221 26 6 0.000001114 -0.000000267 0.000000184 27 6 0.000001627 -0.000000228 0.000000353 28 6 0.000002131 -0.000000246 0.000000583 29 6 0.000002116 -0.000000245 0.000000648 30 6 0.000001608 -0.000000165 0.000000458 31 6 0.000002711 -0.000000343 0.000000592 32 1 -0.000001663 -0.000000161 -0.000000746 33 1 -0.000001857 -0.000000388 -0.000001010 34 1 -0.000001495 0.000000747 0.000000094 35 1 -0.000000738 0.000001441 0.000000932 36 1 0.000000357 -0.000000157 0.000000014 37 1 -0.000000109 -0.000000177 -0.000000205 38 1 0.000000730 -0.000000296 0.000000006 39 1 0.000001645 -0.000000341 0.000000285 40 1 0.000002529 -0.000000193 0.000000756 41 1 0.000001598 -0.000000131 0.000000470 42 1 -0.000000223 -0.000000645 -0.000000628 43 1 -0.000000673 -0.000000784 -0.000000928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003098 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000024 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 Trust test= 0.00D+00 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-6.40919915D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 -0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 -0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57459 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01182 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 -0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 -0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 -0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 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0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 0.00000 0.00000 -0.00000 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-3.10149 0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 -0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10669 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07506 0.00000 0.00000 0.00004 0.00004 -3.07503 D80 0.06708 0.00000 0.00000 0.00004 0.00004 0.06711 D81 0.07812 0.00000 0.00000 0.00004 0.00004 0.07816 D82 -3.06292 0.00000 0.00000 0.00004 0.00004 -3.06288 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.958645D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233470 5.334818 7.763214 2 9 0 -0.209879 7.357465 1.458844 3 9 0 3.035395 10.100012 4.839444 4 8 0 2.786674 5.893094 5.091416 5 1 0 1.841213 5.708171 5.039599 6 7 0 4.846986 6.242486 1.499959 7 7 0 4.806165 8.242546 2.548196 8 7 0 4.711675 7.233156 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159765 9.190521 15.909508 11 6 0 4.889053 7.595862 1.403999 12 6 0 4.725127 6.052916 2.797280 13 6 0 4.466992 7.506986 4.832559 14 6 0 2.978495 7.285975 5.179772 15 6 0 2.077014 8.054428 4.163792 16 6 0 1.283489 7.344930 3.263290 17 6 0 0.549888 8.050026 2.326599 18 6 0 0.525050 9.443465 2.307307 19 6 0 1.348623 10.127441 3.174047 20 6 0 2.124194 9.440051 4.058440 21 6 0 2.626815 7.812876 6.505994 22 6 0 2.252293 7.097362 7.625952 23 6 0 1.777278 5.495468 9.377436 24 6 0 1.657972 6.836585 9.749516 25 6 0 1.270648 7.320233 11.080424 26 6 0 1.068398 6.441365 12.147568 27 6 0 0.700314 6.918352 13.391495 28 6 0 0.530013 8.292023 13.583792 29 6 0 0.732247 9.179786 12.523068 30 6 0 1.099787 8.692672 11.283587 31 6 0 0.149371 8.788415 14.867563 32 1 0 4.989787 8.118154 0.467344 33 1 0 4.646968 5.111122 3.311737 34 1 0 1.269193 6.266406 3.229060 35 1 0 -0.182929 9.937138 1.649700 36 1 0 2.643805 8.886337 6.628801 37 1 0 1.608232 4.622607 9.985543 38 1 0 1.201762 5.377085 12.017794 39 1 0 0.545719 6.235933 14.214099 40 1 0 0.599882 10.240731 12.676267 41 1 0 1.258047 9.368506 10.456529 42 1 0 4.749551 8.536196 5.018571 43 1 0 5.061615 6.838367 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647883 5.429717 0.000000 4 O 2.784997 4.931460 4.221790 0.000000 5 H 2.776930 4.443980 4.555700 0.964768 0.000000 6 N 6.847094 5.178490 5.414290 4.155181 4.674314 7 N 6.501543 5.208719 3.440294 4.008272 4.628292 8 N 5.331053 5.307458 3.603094 2.867535 3.621907 9 N 2.596334 7.620943 4.733368 4.191210 4.231712 10 N 9.325027 14.566547 11.557791 11.686986 11.588166 11 C 7.252866 5.104797 4.637790 4.573452 5.105908 12 C 5.602189 5.277077 4.837832 3.007691 3.669306 13 C 4.277344 5.768660 2.961975 2.344169 3.189564 14 C 3.322085 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515464 16 C 5.019196 2.342292 3.625453 2.776588 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822124 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645538 4.170585 2.856518 2.964467 23 C 1.685121 8.373765 6.586202 4.421194 4.343520 24 C 2.555758 8.514425 6.054425 4.884879 4.846671 25 C 3.984066 9.734894 7.056297 6.340605 6.278205 26 C 4.669518 10.803799 8.406155 7.283018 7.187353 27 C 6.044476 11.975367 9.418765 8.619475 8.515888 28 C 6.747292 12.183399 9.274124 9.108668 9.022127 29 C 6.300291 11.252800 8.073994 8.381675 8.323715 30 C 4.995342 10.001179 6.874166 7.001872 6.960198 31 C 8.169613 13.489642 10.517252 10.531444 10.437391 32 H 8.280940 5.347732 5.182921 5.584500 6.052028 33 H 5.068596 5.662883 5.460777 2.690620 3.348766 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024674 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099953 2.197304 3.368007 3.642865 37 H 2.415970 9.137263 7.649908 5.191853 5.069032 38 H 4.378089 10.835408 8.786180 7.124109 7.015250 39 H 6.728628 12.826742 10.440965 9.400147 9.280533 40 H 7.132649 11.610320 8.207760 9.011880 8.966812 41 H 4.947326 9.335814 5.936809 6.572642 6.563632 42 H 4.910453 6.217476 2.327216 3.293051 4.056673 43 H 3.949812 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528003 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802109 14.340058 13 C 3.584631 2.423716 1.438460 4.693080 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177075 2.852587 4.620137 12.010650 16 C 4.125922 3.704905 3.434647 5.553263 12.861416 17 C 4.734511 4.266388 4.385355 6.594226 13.649166 18 C 5.438493 4.452884 4.868293 6.833474 13.621778 19 C 5.489444 3.987369 4.445073 6.121520 12.858655 20 C 4.917707 3.302699 3.456260 5.022379 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855351 1.337537 8.877874 23 C 8.487391 7.959844 6.845617 2.299155 7.750710 24 C 8.864421 7.984163 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378388 2.432346 5.372533 26 C 11.299950 10.457682 9.470557 3.707679 4.818551 27 C 12.611911 11.669988 10.732534 4.845832 3.498982 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127149 10.815420 10.104223 4.203852 3.501967 30 C 10.759382 9.499837 8.756148 2.822592 4.820111 31 C 14.395909 13.181446 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313439 33 H 2.145351 3.227097 2.126999 6.630348 14.087229 34 H 3.973785 4.108391 3.581973 5.760327 13.091452 35 H 6.242830 5.345091 5.871980 7.749687 14.279359 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225978 8.868194 7.698531 3.331277 7.686678 38 H 11.165189 10.529762 9.450545 4.062801 5.616180 39 H 13.422008 12.580588 11.592794 5.805940 3.478751 40 H 12.606892 11.147349 10.546489 4.840099 3.483368 41 H 10.142614 8.740632 8.105196 2.458458 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922920 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242962 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705582 3.552965 2.559184 1.394264 17 C 4.459351 4.652162 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698575 5.305138 4.397916 3.841008 2.409882 20 C 4.253415 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610307 2.506033 1.469752 2.417962 22 C 6.775965 5.524658 3.588276 2.558660 3.596282 23 C 8.813087 7.231807 5.651255 4.719028 5.815514 24 C 8.981317 7.639056 5.702324 4.777897 5.732282 25 C 10.334507 9.063663 7.020492 6.142932 7.002076 26 C 11.461001 10.047411 8.136052 7.274065 8.207311 27 C 12.716313 11.365979 9.369617 8.529809 9.398748 28 C 12.955046 11.788190 9.628092 8.811058 9.549139 29 C 11.975874 10.968654 8.711516 7.909245 8.541213 30 C 10.638035 9.598375 7.372902 6.539488 7.214832 31 C 14.323210 13.195160 10.999328 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489340 3.786314 2.786846 2.173320 35 H 5.591685 6.363421 6.136611 5.429979 3.869444 36 H 5.831383 5.200071 2.907422 2.184688 2.662629 37 H 9.656445 7.964417 6.560899 5.662737 6.774210 38 H 11.453023 9.893874 8.174706 7.318415 8.343835 39 H 13.594581 12.159141 10.247207 9.414885 10.327655 40 H 12.347322 11.495644 9.162514 8.401537 8.912018 41 H 9.913363 9.037581 6.737330 5.927988 6.480435 42 H 3.737488 3.331878 1.083380 2.173862 2.846963 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253570 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406803 7.599116 8.193991 7.753771 6.631124 24 C 6.516885 7.602630 7.966544 7.359499 6.275647 25 C 7.817183 8.813713 9.057131 8.390309 7.384472 26 C 8.932698 9.965344 10.302358 9.705141 8.691422 27 C 10.153944 11.123634 11.369527 10.729156 9.772016 28 C 10.391221 11.259811 11.335121 10.601965 9.725827 29 C 9.455901 10.260487 10.221264 9.417121 8.582260 30 C 8.134821 8.996834 9.025942 8.239243 7.335580 31 C 11.748576 12.569066 12.582936 11.830871 11.007348 32 H 4.706573 4.813956 5.007572 4.962010 4.780691 33 H 4.037975 5.137482 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892706 2.680177 37 H 7.259833 8.457346 9.130677 8.761681 7.655359 38 H 8.973318 10.074166 10.549263 10.039886 8.983868 39 H 11.031519 12.025124 12.331277 11.733339 10.765471 40 H 9.872037 10.579098 10.399835 9.532347 8.788149 41 H 7.472495 8.266537 8.182464 7.322480 6.456847 42 H 4.063706 5.012010 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103746 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380772 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011411 4.719847 3.011787 2.500890 1.397179 27 C 7.205671 5.973455 4.392848 3.766669 2.414091 28 C 7.397390 6.315799 5.202866 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153502 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213697 32 H 6.491697 7.731853 9.827942 9.944955 11.274136 33 H 4.645834 5.319029 6.721276 7.304541 8.753982 34 H 3.869497 4.581444 6.217317 6.556874 7.921772 35 H 5.999229 7.050548 9.126268 8.866193 9.894425 36 H 1.080597 2.085192 4.450153 3.861634 4.914793 37 H 4.829346 3.479496 1.077151 2.227079 2.930855 38 H 6.192237 4.832313 2.704944 2.735571 2.158525 39 H 8.138341 6.859894 5.045625 4.640085 3.394282 40 H 6.933629 6.173890 5.897971 4.612335 3.394989 41 H 4.460968 3.762816 4.053944 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901558 7.094180 43 H 2.826470 3.561694 5.291476 5.482143 6.803188 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403352 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447360 3.709089 32 H 12.434490 13.670142 13.855000 12.829427 11.508835 33 H 9.625364 10.974683 11.514450 10.804059 9.431881 34 H 8.922484 10.199202 10.576861 9.754726 8.413731 35 H 11.135147 12.155778 12.068026 10.938065 9.798257 36 H 6.238316 7.306446 7.293368 6.203431 4.908007 37 H 2.876397 4.206575 5.251149 5.289070 4.302193 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292274 9.440317 9.551289 8.536417 7.252289 43 H 7.806070 9.058905 9.422071 8.615476 7.289893 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933986 4.153353 0.000000 34 H 11.961157 4.989876 3.570838 0.000000 35 H 13.271846 5.609247 7.027141 4.251742 0.000000 36 H 8.608658 6.637567 5.409975 4.506865 5.821173 37 H 6.581516 10.688773 7.349302 6.961830 10.046829 38 H 4.567918 12.460959 9.366729 8.833872 11.410908 39 H 2.664446 14.569344 11.702433 11.008880 13.118460 40 H 2.667201 13.146650 11.418678 10.270976 11.058488 41 H 4.585073 10.736530 8.980988 7.865078 8.942035 42 H 10.873267 4.576695 3.828176 4.524067 6.135249 43 H 10.797530 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590568 2.205562 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525630 6.310316 4.944784 4.290253 0.000000 41 H 4.099306 4.782051 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459073 10.369241 8.874993 43 H 3.380085 6.114649 7.755266 9.875806 9.147346 41 42 43 41 H 0.000000 42 H 6.515729 0.000000 43 H 6.776029 1.779837 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): 0.3357451 0.0584791 0.0557241 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 2822.9051977593 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 = 2822.8699800857 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000034 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2051 648. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2691 2464. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 Conv=0.34D-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 -0.000000449 -0.000000132 -0.000000307 2 9 -0.000001628 0.000001457 0.000000663 3 9 0.000000267 -0.000000042 0.000000063 4 8 -0.000001061 0.000000027 -0.000000392 5 1 -0.000001198 0.000000325 -0.000000134 6 7 -0.000001969 -0.000000222 -0.000000945 7 7 -0.000000973 -0.000000363 -0.000000673 8 7 -0.000001132 -0.000000406 -0.000000788 9 7 0.000000578 -0.000000083 0.000000085 10 7 0.000003111 -0.000000323 0.000000836 11 6 -0.000001627 -0.000000249 -0.000000778 12 6 -0.000001676 -0.000000367 -0.000000898 13 6 -0.000000628 -0.000000529 -0.000000678 14 6 -0.000000600 -0.000000028 -0.000000334 15 6 -0.000000652 0.000000315 0.000000052 16 6 -0.000001122 0.000000748 0.000000223 17 6 -0.000001107 0.000001213 0.000000553 18 6 -0.000000647 0.000001156 0.000000755 19 6 -0.000000313 0.000000500 0.000000448 20 6 -0.000000230 0.000000424 0.000000218 21 6 -0.000000023 -0.000000077 -0.000000160 22 6 -0.000000013 -0.000000175 -0.000000046 23 6 -0.000000038 -0.000000201 -0.000000129 24 6 0.000000594 -0.000000196 0.000000084 25 6 0.000001095 -0.000000200 0.000000217 26 6 0.000001105 -0.000000285 0.000000196 27 6 0.000001622 -0.000000347 0.000000320 28 6 0.000002142 -0.000000267 0.000000552 29 6 0.000002152 -0.000000177 0.000000575 30 6 0.000001624 -0.000000158 0.000000419 31 6 0.000002650 -0.000000255 0.000000806 32 1 -0.000001663 -0.000000166 -0.000000739 33 1 -0.000001850 -0.000000401 -0.000001013 34 1 -0.000001489 0.000000742 0.000000095 35 1 -0.000000683 0.000001400 0.000000989 36 1 0.000000344 -0.000000096 0.000000028 37 1 -0.000000118 -0.000000203 -0.000000191 38 1 0.000000708 -0.000000301 0.000000004 39 1 0.000001625 -0.000000351 0.000000303 40 1 0.000002538 -0.000000160 0.000000772 41 1 0.000001620 -0.000000124 0.000000475 42 1 -0.000000227 -0.000000623 -0.000000619 43 1 -0.000000660 -0.000000799 -0.000000907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003111 RMS 0.000000889 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 0.000000028 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= -2.68D-11 DEPred=-3.96D-12 R= 6.78D+00 Trust test= 6.78D+00 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-9.43552054D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57459 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 -0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01182 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 -0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35855 0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 -0.00000 0.00000 -0.00000 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0.09162 -0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 0.00000 0.00000 -3.03115 D47 -1.97014 -0.00000 0.00000 -0.00000 -0.00000 -1.97014 D48 1.19028 -0.00000 0.00000 0.00000 0.00000 1.19028 D49 2.21914 -0.00000 0.00000 -0.00000 -0.00000 2.21914 D50 -0.90362 -0.00000 0.00000 0.00000 0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00153 0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 0.00000 0.00000 0.06371 D62 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 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-0.00005 -0.00005 0.07811 D82 -3.06288 -0.00000 0.00000 -0.00005 -0.00005 -3.06293 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-6.198549D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233487 5.334818 7.763218 2 9 0 -0.209881 7.357443 1.458847 3 9 0 3.035380 10.100013 4.839441 4 8 0 2.786685 5.893094 5.091418 5 1 0 1.841225 5.708165 5.039603 6 7 0 4.846991 6.242497 1.499958 7 7 0 4.806158 8.242558 2.548194 8 7 0 4.711676 7.233168 3.441761 9 7 0 1.918375 7.707936 8.768187 10 7 0 -0.159770 9.190525 15.909505 11 6 0 4.889048 7.595874 1.403997 12 6 0 4.725136 6.052927 2.797279 13 6 0 4.466993 7.506997 4.832558 14 6 0 2.978497 7.285977 5.179772 15 6 0 2.077011 8.054422 4.163792 16 6 0 1.283489 7.344919 3.263292 17 6 0 0.549882 8.050009 2.326601 18 6 0 0.525036 9.443448 2.307307 19 6 0 1.348606 10.127430 3.174046 20 6 0 2.124182 9.440046 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252299 7.097362 7.625953 23 6 0 1.777291 5.495466 9.377439 24 6 0 1.657977 6.836583 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068349 6.441361 12.147556 27 6 0 0.700263 6.918349 13.391482 28 6 0 0.530012 8.292025 13.583791 29 6 0 0.732297 9.179791 12.523079 30 6 0 1.099838 8.692675 11.283599 31 6 0 0.149368 8.788418 14.867561 32 1 0 4.989776 8.118166 0.467341 33 1 0 4.646985 5.111133 3.311737 34 1 0 1.269199 6.266395 3.229063 35 1 0 -0.182947 9.937116 1.649701 36 1 0 2.643798 8.886338 6.628800 37 1 0 1.608253 4.622605 9.985546 38 1 0 1.201670 5.377077 12.017773 39 1 0 0.545627 6.235927 14.214076 40 1 0 0.599971 10.240739 12.676287 41 1 0 1.258137 9.368512 10.456550 42 1 0 4.749546 8.536208 5.018569 43 1 0 5.061620 6.838382 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057347 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443981 4.555700 0.964768 0.000000 6 N 6.847095 5.178489 5.414288 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008272 4.628293 8 N 5.331055 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325028 14.566544 11.557788 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669308 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019197 2.342292 3.625453 2.776587 2.478975 17 C 6.305837 1.345320 4.085900 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822124 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054425 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803776 8.406158 7.283019 7.187345 27 C 6.044477 11.975347 9.418766 8.619476 8.515881 28 C 6.747294 12.183396 9.274122 9.108669 9.022126 29 C 6.300292 11.252817 8.073989 8.381676 8.323721 30 C 4.995343 10.001198 6.874162 7.001873 6.960205 31 C 8.169615 13.489639 10.517250 10.531445 10.437390 32 H 8.280940 5.347731 5.182918 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348769 34 H 4.728239 2.551809 4.517670 2.431148 1.979113 35 H 8.024674 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835370 8.786186 7.124110 7.015234 39 H 6.728629 12.826709 10.440968 9.400148 9.280521 40 H 7.132650 11.610350 8.207752 9.011880 8.966822 41 H 4.947326 9.335852 5.936801 6.572643 6.563646 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033138 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441607 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852586 4.620137 12.010649 16 C 4.125922 3.704904 3.434647 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594225 13.649163 18 C 5.438492 4.452883 4.868293 6.833473 13.621773 19 C 5.489442 3.987368 4.445072 6.121519 12.858651 20 C 4.917706 3.302698 3.456259 5.022378 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903988 22 C 6.707536 5.798044 4.855352 1.337537 8.877873 23 C 8.487393 7.959846 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299958 10.457690 9.470568 3.707681 4.818551 27 C 12.611918 11.669995 10.732543 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127144 10.815410 10.104214 4.203850 3.501967 30 C 10.759376 9.499827 8.756138 2.822590 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973785 4.108391 3.581973 5.760326 13.091451 35 H 6.242829 5.345090 5.871980 7.749686 14.279354 36 H 6.176486 4.662789 4.143224 2.547910 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686682 38 H 11.165203 10.529779 9.450566 4.062805 5.616180 39 H 13.422019 12.580600 11.592810 5.805942 3.478751 40 H 12.606882 11.147332 10.546473 4.840096 3.483368 41 H 10.142603 8.740614 8.105177 2.458454 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652162 4.681713 3.823938 2.389019 18 C 4.824324 5.420013 5.066138 4.350311 2.790081 19 C 4.698572 5.305137 4.397916 3.841007 2.409882 20 C 4.253412 4.452870 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813089 7.231809 5.651256 4.719029 5.815514 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461009 10.047421 8.136066 7.274068 8.207305 27 C 12.716318 11.365988 9.369629 8.529811 9.398742 28 C 12.955045 11.788192 9.628092 8.811058 9.549138 29 C 11.975866 10.968648 8.711505 7.909243 8.541217 30 C 10.638027 9.598369 7.372889 6.539485 7.214837 31 C 14.323208 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075989 2.843494 3.317130 3.999215 34 H 4.266343 3.489341 3.786314 2.786846 2.173320 35 H 5.591683 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662629 37 H 9.656445 7.964419 6.560899 5.662737 6.774210 38 H 11.453037 9.893892 8.174730 7.318420 8.343825 39 H 13.594591 12.159155 10.247225 9.414888 10.327646 40 H 12.347309 11.495633 9.162494 8.401533 8.912026 41 H 9.913349 9.037567 6.737306 5.927983 6.480447 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475790 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516884 7.602629 7.966542 7.359498 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384471 26 C 8.932685 9.965326 10.302340 9.705129 8.691416 27 C 10.153933 11.123617 11.369510 10.729144 9.772010 28 C 10.391219 11.259808 11.335117 10.601961 9.725824 29 C 9.455910 10.260500 10.221276 9.417127 8.582262 30 C 8.134833 8.996849 9.025955 8.239251 7.335583 31 C 11.748574 12.569063 12.582932 11.830867 11.007345 32 H 4.706571 4.813954 5.007570 4.962007 4.780688 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973296 10.074135 10.549235 10.039868 8.983860 39 H 11.031500 12.025098 12.331252 11.733321 10.765463 40 H 9.872054 10.579122 10.399858 9.532360 8.788154 41 H 7.472519 8.266568 8.182494 7.322500 6.456855 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719849 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785637 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092270 4.153500 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319031 6.721280 7.304545 8.753985 34 H 3.869497 4.581445 6.217316 6.556874 7.921771 35 H 5.999228 7.050548 9.126266 8.866190 9.894421 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192243 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640086 3.394282 40 H 6.933624 6.173888 5.897974 4.612335 3.394989 41 H 4.460961 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482146 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434496 13.670146 13.854998 12.829419 11.508828 33 H 9.625375 10.974694 11.514453 10.804054 9.431876 34 H 8.922471 10.199191 10.576860 9.754736 8.413743 35 H 11.135125 12.155757 12.068021 10.938079 9.798273 36 H 6.238319 7.306448 7.293367 6.203425 4.908001 37 H 2.876397 4.206576 5.251153 5.289075 4.302197 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292289 9.440330 9.551289 8.536403 7.252272 43 H 7.806090 9.058922 9.422073 8.615461 7.289877 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961156 4.989875 3.570840 0.000000 35 H 13.271841 5.609244 7.027141 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506865 5.821172 37 H 6.581520 10.688773 7.349305 6.961830 10.046828 38 H 4.567918 12.460971 9.366749 8.833848 11.410874 39 H 2.664446 14.569352 11.702449 11.008860 13.118428 40 H 2.667201 13.146637 11.418669 10.270994 11.058515 41 H 4.585073 10.736517 8.980976 7.865102 8.942071 42 H 10.873265 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590575 2.205558 0.000000 39 H 8.304422 4.648919 2.447808 0.000000 40 H 6.525622 6.310321 4.944784 4.290253 0.000000 41 H 4.099295 4.782056 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459101 10.369262 8.874968 43 H 3.380085 6.114650 7.755303 9.875833 9.147320 41 42 43 41 H 0.000000 42 H 6.515697 0.000000 43 H 6.775995 1.779837 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): 0.3357449 0.0584791 0.0557241 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 2822.9052000603 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 = 2822.8699823863 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1218 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 600. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3229 373. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000563 -0.000000130 -0.000000341 2 9 -0.000001626 0.000001464 0.000000658 3 9 0.000000247 -0.000000026 0.000000060 4 8 -0.000001090 -0.000000002 -0.000000377 5 1 -0.000001141 0.000000343 -0.000000133 6 7 -0.000002023 -0.000000256 -0.000000919 7 7 -0.000001102 -0.000000347 -0.000000687 8 7 -0.000001074 -0.000000447 -0.000000755 9 7 0.000000563 -0.000000150 0.000000063 10 7 0.000003102 -0.000000309 0.000000869 11 6 -0.000001499 -0.000000235 -0.000000767 12 6 -0.000001706 -0.000000352 -0.000000938 13 6 -0.000000614 -0.000000519 -0.000000660 14 6 -0.000000573 -0.000000089 -0.000000247 15 6 -0.000000626 0.000000405 0.000000090 16 6 -0.000001150 0.000000725 0.000000196 17 6 -0.000001174 0.000001050 0.000000495 18 6 -0.000000683 0.000001131 0.000000692 19 6 -0.000000172 0.000000676 0.000000592 20 6 -0.000000227 0.000000403 0.000000196 21 6 -0.000000040 -0.000000130 -0.000000089 22 6 0.000000091 -0.000000079 -0.000000084 23 6 0.000000049 -0.000000163 -0.000000115 24 6 0.000000511 -0.000000169 0.000000044 25 6 0.000001107 -0.000000206 0.000000237 26 6 0.000001115 -0.000000263 0.000000169 27 6 0.000001635 -0.000000259 0.000000350 28 6 0.000002142 -0.000000263 0.000000543 29 6 0.000002118 -0.000000220 0.000000619 30 6 0.000001614 -0.000000176 0.000000449 31 6 0.000002683 -0.000000310 0.000000681 32 1 -0.000001663 -0.000000163 -0.000000743 33 1 -0.000001860 -0.000000391 -0.000001003 34 1 -0.000001493 0.000000747 0.000000101 35 1 -0.000000735 0.000001421 0.000000943 36 1 0.000000358 -0.000000128 0.000000019 37 1 -0.000000110 -0.000000196 -0.000000191 38 1 0.000000732 -0.000000305 0.000000003 39 1 0.000001639 -0.000000342 0.000000297 40 1 0.000002528 -0.000000186 0.000000765 41 1 0.000001598 -0.000000129 0.000000468 42 1 -0.000000220 -0.000000638 -0.000000624 43 1 -0.000000670 -0.000000787 -0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003102 RMS 0.000000888 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 0.000000017 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= 1.00D-11 DEPred=-6.20D-12 R=-1.61D+00 Trust test=-1.61D+00 RLast= 9.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-4.84715580D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 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2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 -0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 0.00000 0.00000 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0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93627 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97014 0.00000 0.00000 -0.00000 -0.00000 -1.97014 D48 1.19028 0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21914 0.00000 0.00000 -0.00000 -0.00000 2.21914 D50 -0.90362 0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 0.00000 0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D54 3.04243 0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 -0.00000 0.00000 -0.00000 -0.00000 0.04918 D56 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 -0.00000 -0.00000 -3.00153 D58 0.08644 -0.00000 0.00000 -0.00000 -0.00000 0.08644 D59 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 0.00000 0.00000 0.06371 D62 -3.13765 0.00000 0.00000 0.00000 0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07507 0.00000 0.00000 0.00004 0.00004 -3.07504 D80 0.06707 0.00000 0.00000 0.00004 0.00004 0.06710 D81 0.07811 0.00000 0.00000 0.00004 0.00004 0.07815 D82 -3.06293 0.00000 0.00000 0.00004 0.00004 -3.06289 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.617683D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233473 5.334818 7.763215 2 9 0 -0.209880 7.357460 1.458845 3 9 0 3.035393 10.100012 4.839443 4 8 0 2.786677 5.893094 5.091416 5 1 0 1.841216 5.708169 5.039600 6 7 0 4.846987 6.242488 1.499958 7 7 0 4.806163 8.242549 2.548195 8 7 0 4.711675 7.233159 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159767 9.190522 15.909507 11 6 0 4.889052 7.595865 1.403998 12 6 0 4.725129 6.052919 2.797279 13 6 0 4.466993 7.506989 4.832559 14 6 0 2.978496 7.285975 5.179772 15 6 0 2.077013 8.054427 4.163792 16 6 0 1.283489 7.344928 3.263291 17 6 0 0.549886 8.050022 2.326600 18 6 0 0.525047 9.443461 2.307307 19 6 0 1.348619 10.127438 3.174047 20 6 0 2.124192 9.440050 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252295 7.097362 7.625952 23 6 0 1.777281 5.495467 9.377437 24 6 0 1.657973 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068386 6.441364 12.147565 27 6 0 0.700302 6.918352 13.391491 28 6 0 0.530013 8.292024 13.583792 29 6 0 0.732259 9.179787 12.523071 30 6 0 1.099799 8.692672 11.283590 31 6 0 0.149370 8.788415 14.867563 32 1 0 4.989784 8.118157 0.467343 33 1 0 4.646972 5.111125 3.311737 34 1 0 1.269194 6.266404 3.229061 35 1 0 -0.182934 9.937133 1.649701 36 1 0 2.643804 8.886338 6.628801 37 1 0 1.608236 4.622606 9.985543 38 1 0 1.201740 5.377083 12.017789 39 1 0 0.545697 6.235931 14.214094 40 1 0 0.599903 10.240733 12.676272 41 1 0 1.258068 9.368507 10.456534 42 1 0 4.749550 8.536199 5.018570 43 1 0 5.061617 6.838370 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847094 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325027 14.566545 11.557791 11.686986 11.588166 11 C 7.252866 5.104797 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007691 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322085 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625454 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373764 6.586203 4.421195 4.343519 24 C 2.555758 8.514424 6.054426 4.884879 4.846670 25 C 3.984066 9.734892 7.056298 6.340606 6.278204 26 C 4.669519 10.803792 8.406157 7.283019 7.187351 27 C 6.044476 11.975362 9.418766 8.619476 8.515886 28 C 6.747293 12.183397 9.274124 9.108668 9.022127 29 C 6.300291 11.252803 8.073994 8.381675 8.323716 30 C 4.995342 10.001183 6.874166 7.001872 6.960199 31 C 8.169614 13.489640 10.517252 10.531444 10.437390 32 H 8.280940 5.347732 5.182920 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069032 38 H 4.378089 10.835398 8.786182 7.124109 7.015246 39 H 6.728628 12.826733 10.440966 9.400147 9.280530 40 H 7.132649 11.610326 8.207758 9.011880 8.966814 41 H 4.947326 9.335822 5.936808 6.572642 6.563635 42 H 4.910454 6.217476 2.327217 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256894 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177074 2.852587 4.620137 12.010650 16 C 4.125922 3.704905 3.434648 5.553263 12.861415 17 C 4.734511 4.266388 4.385355 6.594226 13.649165 18 C 5.438493 4.452884 4.868293 6.833473 13.621776 19 C 5.489443 3.987368 4.445072 6.121519 12.858654 20 C 4.917707 3.302699 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487391 7.959845 6.845618 2.299156 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378389 2.432346 5.372533 26 C 11.299952 10.457684 9.470560 3.707680 4.818551 27 C 12.611913 11.669990 10.732537 4.845833 3.498982 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127148 10.815418 10.104221 4.203852 3.501967 30 C 10.759380 9.499835 8.756146 2.822591 4.820111 31 C 14.395909 13.181446 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973785 4.108391 3.581973 5.760326 13.091451 35 H 6.242830 5.345091 5.871980 7.749686 14.279357 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686679 38 H 11.165192 10.529766 9.450551 4.062802 5.616180 39 H 13.422011 12.580591 11.592798 5.805941 3.478751 40 H 12.606890 11.147345 10.546485 4.840098 3.483368 41 H 10.142612 8.740628 8.105192 2.458457 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922920 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705582 3.552965 2.559184 1.394264 17 C 4.459351 4.652162 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020493 6.142932 7.002075 26 C 11.461003 10.047413 8.136056 7.274066 8.207310 27 C 12.716314 11.365982 9.369620 8.529810 9.398746 28 C 12.955046 11.788191 9.628093 8.811059 9.549139 29 C 11.975872 10.968653 8.711514 7.909244 8.541214 30 C 10.638033 9.598374 7.372899 6.539487 7.214833 31 C 14.323210 13.195160 10.999328 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964418 6.560900 5.662737 6.774210 38 H 11.453027 9.893878 8.174712 7.318416 8.343832 39 H 13.594584 12.159145 10.247212 9.414886 10.327653 40 H 12.347319 11.495642 9.162509 8.401536 8.912020 41 H 9.913360 9.037578 6.737325 5.927987 6.480438 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406803 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817183 8.813712 9.057130 8.390308 7.384472 26 C 8.932695 9.965339 10.302353 9.705138 8.691421 27 C 10.153941 11.123629 11.369522 10.729153 9.772015 28 C 10.391220 11.259810 11.335119 10.601964 9.725826 29 C 9.455902 10.260489 10.221266 9.417122 8.582260 30 C 8.134823 8.996837 9.025944 8.239244 7.335581 31 C 11.748575 12.569064 12.582934 11.830870 11.007347 32 H 4.706573 4.813956 5.007572 4.962009 4.780690 33 H 4.037975 5.137482 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892706 2.680177 37 H 7.259833 8.457345 9.130676 8.761681 7.655359 38 H 8.973312 10.074158 10.549256 10.039881 8.983866 39 H 11.031514 12.025117 12.331271 11.733334 10.765469 40 H 9.872041 10.579103 10.399840 9.532349 8.788150 41 H 7.472500 8.266544 8.182471 7.322485 6.456848 42 H 4.063707 5.012010 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500890 1.397179 27 C 7.205672 5.973455 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153502 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319029 6.721278 7.304543 8.753983 34 H 3.869497 4.581444 6.217316 6.556874 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894423 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192238 4.832314 2.704944 2.735572 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933628 6.173889 5.897972 4.612335 3.394989 41 H 4.460966 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482144 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434492 13.670143 13.854999 12.829425 11.508833 33 H 9.625367 10.974686 11.514451 10.804058 9.431880 34 H 8.922480 10.199199 10.576860 9.754728 8.413733 35 H 11.135141 12.155772 12.068024 10.938067 9.798260 36 H 6.238317 7.306446 7.293368 6.203429 4.908006 37 H 2.876397 4.206575 5.251150 5.289072 4.302194 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292278 9.440321 9.551290 8.536414 7.252285 43 H 7.806076 9.058909 9.422072 8.615473 7.289890 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961157 4.989876 3.570839 0.000000 35 H 13.271844 5.609247 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821173 37 H 6.581517 10.688773 7.349304 6.961830 10.046828 38 H 4.567918 12.460962 9.366734 8.833866 11.410899 39 H 2.664446 14.569346 11.702437 11.008874 13.118451 40 H 2.667201 13.146647 11.418676 10.270980 11.058493 41 H 4.585073 10.736527 8.980986 7.865083 8.942042 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590570 2.205561 0.000000 39 H 8.304419 4.648919 2.447808 0.000000 40 H 6.525628 6.310317 4.944784 4.290253 0.000000 41 H 4.099304 4.782052 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459080 10.369246 8.874988 43 H 3.380085 6.114650 7.755276 9.875813 9.147341 41 42 43 41 H 0.000000 42 H 6.515722 0.000000 43 H 6.776021 1.779837 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): 0.3357451 0.0584791 0.0557241 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 2822.9051896018 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 = 2822.8699719282 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000033 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1691 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2445 2028. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000468 -0.000000119 -0.000000250 2 9 -0.000001650 0.000001434 0.000000632 3 9 0.000000261 -0.000000047 0.000000063 4 8 -0.000001083 0.000000031 -0.000000388 5 1 -0.000001175 0.000000327 -0.000000139 6 7 -0.000001973 -0.000000227 -0.000000937 7 7 -0.000000969 -0.000000360 -0.000000666 8 7 -0.000001136 -0.000000420 -0.000000785 9 7 0.000000572 -0.000000143 0.000000115 10 7 0.000003107 -0.000000318 0.000000850 11 6 -0.000001625 -0.000000253 -0.000000788 12 6 -0.000001670 -0.000000362 -0.000000903 13 6 -0.000000631 -0.000000512 -0.000000667 14 6 -0.000000617 -0.000000052 -0.000000298 15 6 -0.000000625 0.000000345 0.000000083 16 6 -0.000001090 0.000000735 0.000000253 17 6 -0.000001143 0.000001121 0.000000532 18 6 -0.000000707 0.000001107 0.000000688 19 6 -0.000000232 0.000000750 0.000000523 20 6 -0.000000200 0.000000316 0.000000244 21 6 -0.000000042 -0.000000087 -0.000000109 22 6 0.000000003 -0.000000147 -0.000000095 23 6 -0.000000026 -0.000000172 -0.000000163 24 6 0.000000599 -0.000000180 0.000000057 25 6 0.000001095 -0.000000208 0.000000211 26 6 0.000001112 -0.000000273 0.000000166 27 6 0.000001619 -0.000000330 0.000000327 28 6 0.000002141 -0.000000265 0.000000555 29 6 0.000002150 -0.000000183 0.000000585 30 6 0.000001624 -0.000000182 0.000000425 31 6 0.000002663 -0.000000275 0.000000757 32 1 -0.000001663 -0.000000163 -0.000000742 33 1 -0.000001850 -0.000000394 -0.000001014 34 1 -0.000001494 0.000000743 0.000000092 35 1 -0.000000713 0.000001419 0.000000957 36 1 0.000000350 -0.000000128 0.000000020 37 1 -0.000000112 -0.000000173 -0.000000213 38 1 0.000000709 -0.000000289 0.000000011 39 1 0.000001628 -0.000000347 0.000000301 40 1 0.000002536 -0.000000168 0.000000772 41 1 0.000001615 -0.000000127 0.000000482 42 1 -0.000000228 -0.000000635 -0.000000624 43 1 -0.000000664 -0.000000794 -0.000000917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000014 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= -1.82D-11 DEPred=-3.62D-12 R= 5.03D+00 Trust test= 5.03D+00 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-4.15493154D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 -0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 -0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 -0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 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2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 -0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 -0.00000 0.00000 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1.03035 D45 0.09162 -0.00000 0.00000 0.00000 0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 0.00000 0.00000 -3.03115 D47 -1.97014 -0.00000 0.00000 0.00000 0.00000 -1.97014 D48 1.19028 -0.00000 0.00000 0.00000 0.00000 1.19028 D49 2.21914 -0.00000 0.00000 0.00000 0.00000 2.21914 D50 -0.90362 -0.00000 0.00000 0.00000 0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D53 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 0.00000 0.00000 3.04243 D55 0.04918 0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00153 0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 0.00000 0.00000 0.00000 0.00000 -0.06331 D61 0.06371 -0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07504 -0.00000 0.00000 -0.00004 -0.00004 -3.07507 D80 0.06710 -0.00000 0.00000 -0.00004 -0.00004 0.06707 D81 0.07815 -0.00000 0.00000 -0.00004 -0.00004 0.07811 D82 -3.06289 -0.00000 0.00000 -0.00004 -0.00004 -3.06293 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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 0.000022 0.000004 NO Predicted change in Energy=-3.487253D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233486 5.334818 7.763217 2 9 0 -0.209881 7.357443 1.458848 3 9 0 3.035380 10.100013 4.839441 4 8 0 2.786685 5.893094 5.091418 5 1 0 1.841225 5.708165 5.039603 6 7 0 4.846991 6.242497 1.499958 7 7 0 4.806158 8.242558 2.548194 8 7 0 4.711676 7.233168 3.441761 9 7 0 1.918375 7.707936 8.768187 10 7 0 -0.159770 9.190525 15.909505 11 6 0 4.889048 7.595873 1.403997 12 6 0 4.725136 6.052927 2.797279 13 6 0 4.466993 7.506997 4.832558 14 6 0 2.978497 7.285977 5.179772 15 6 0 2.077011 8.054423 4.163792 16 6 0 1.283489 7.344919 3.263292 17 6 0 0.549882 8.050009 2.326601 18 6 0 0.525036 9.443448 2.307307 19 6 0 1.348606 10.127430 3.174046 20 6 0 2.124182 9.440046 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252299 7.097362 7.625953 23 6 0 1.777291 5.495467 9.377439 24 6 0 1.657977 6.836584 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068349 6.441361 12.147556 27 6 0 0.700264 6.918349 13.391482 28 6 0 0.530012 8.292025 13.583791 29 6 0 0.732296 9.179791 12.523079 30 6 0 1.099838 8.692675 11.283599 31 6 0 0.149368 8.788418 14.867561 32 1 0 4.989776 8.118165 0.467341 33 1 0 4.646985 5.111133 3.311737 34 1 0 1.269199 6.266395 3.229063 35 1 0 -0.182947 9.937116 1.649701 36 1 0 2.643799 8.886339 6.628800 37 1 0 1.608253 4.622605 9.985546 38 1 0 1.201671 5.377077 12.017773 39 1 0 0.545628 6.235927 14.214077 40 1 0 0.599970 10.240739 12.676287 41 1 0 1.258136 9.368512 10.456550 42 1 0 4.749546 8.536208 5.018569 43 1 0 5.061620 6.838382 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443981 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414288 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008272 4.628293 8 N 5.331055 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191211 4.231711 10 N 9.325028 14.566544 11.557788 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669308 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822124 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054426 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803776 8.406158 7.283019 7.187344 27 C 6.044477 11.975347 9.418766 8.619476 8.515881 28 C 6.747294 12.183396 9.274122 9.108669 9.022126 29 C 6.300292 11.252816 8.073989 8.381676 8.323721 30 C 4.995343 10.001197 6.874162 7.001873 6.960204 31 C 8.169614 13.489639 10.517250 10.531444 10.437390 32 H 8.280940 5.347731 5.182918 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348769 34 H 4.728239 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835370 8.786186 7.124110 7.015234 39 H 6.728629 12.826709 10.440968 9.400148 9.280521 40 H 7.132650 11.610349 8.207752 9.011880 8.966822 41 H 4.947326 9.335852 5.936801 6.572643 6.563646 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033138 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434648 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594225 13.649163 18 C 5.438492 4.452883 4.868293 6.833473 13.621773 19 C 5.489442 3.987367 4.445072 6.121519 12.858651 20 C 4.917706 3.302698 3.456259 5.022378 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903988 22 C 6.707536 5.798044 4.855352 1.337537 8.877873 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299958 10.457690 9.470568 3.707681 4.818551 27 C 12.611918 11.669995 10.732543 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127144 10.815410 10.104214 4.203850 3.501967 30 C 10.759376 9.499827 8.756139 2.822590 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581974 5.760326 13.091451 35 H 6.242829 5.345090 5.871980 7.749686 14.279354 36 H 6.176486 4.662789 4.143224 2.547911 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686682 38 H 11.165203 10.529779 9.450566 4.062804 5.616180 39 H 13.422019 12.580600 11.592809 5.805942 3.478751 40 H 12.606882 11.147333 10.546473 4.840096 3.483368 41 H 10.142603 8.740614 8.105177 2.458454 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681713 3.823938 2.389019 18 C 4.824324 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813089 7.231809 5.651256 4.719029 5.815514 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461008 10.047421 8.136066 7.274068 8.207305 27 C 12.716318 11.365988 9.369628 8.529811 9.398742 28 C 12.955045 11.788192 9.628093 8.811058 9.549138 29 C 11.975867 10.968648 8.711505 7.909243 8.541217 30 C 10.638028 9.598369 7.372890 6.539486 7.214837 31 C 14.323208 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075988 2.843494 3.317130 3.999215 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662629 37 H 9.656445 7.964419 6.560899 5.662737 6.774210 38 H 11.453037 9.893892 8.174730 7.318420 8.343825 39 H 13.594591 12.159155 10.247225 9.414888 10.327646 40 H 12.347309 11.495633 9.162495 8.401533 8.912026 41 H 9.913349 9.037567 6.737306 5.927983 6.480446 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516883 7.602629 7.966542 7.359497 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384471 26 C 8.932685 9.965326 10.302340 9.705129 8.691416 27 C 10.153932 11.123617 11.369510 10.729144 9.772010 28 C 10.391219 11.259808 11.335117 10.601961 9.725824 29 C 9.455910 10.260499 10.221275 9.417127 8.582262 30 C 8.134832 8.996848 9.025955 8.239251 7.335583 31 C 11.748574 12.569063 12.582932 11.830867 11.007345 32 H 4.706572 4.813954 5.007570 4.962007 4.780688 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973296 10.074135 10.549235 10.039868 8.983860 39 H 11.031500 12.025098 12.331252 11.733322 10.765463 40 H 9.872054 10.579121 10.399858 9.532360 8.788154 41 H 7.472519 8.266568 8.182494 7.322500 6.456855 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719849 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092270 4.153500 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319031 6.721280 7.304544 8.753985 34 H 3.869497 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126266 8.866190 9.894421 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192242 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640086 3.394282 40 H 6.933624 6.173888 5.897974 4.612335 3.394989 41 H 4.460961 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482146 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434496 13.670146 13.854998 12.829420 11.508828 33 H 9.625375 10.974693 11.514453 10.804054 9.431876 34 H 8.922470 10.199190 10.576859 9.754736 8.413743 35 H 11.135125 12.155757 12.068021 10.938079 9.798273 36 H 6.238319 7.306448 7.293367 6.203425 4.908001 37 H 2.876397 4.206576 5.251153 5.289075 4.302197 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292289 9.440330 9.551289 8.536403 7.252273 43 H 7.806090 9.058922 9.422073 8.615461 7.289877 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961156 4.989875 3.570840 0.000000 35 H 13.271841 5.609245 7.027141 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506865 5.821173 37 H 6.581520 10.688773 7.349305 6.961829 10.046827 38 H 4.567918 12.460970 9.366749 8.833848 11.410874 39 H 2.664446 14.569352 11.702448 11.008860 13.118428 40 H 2.667201 13.146638 11.418669 10.270994 11.058515 41 H 4.585073 10.736517 8.980976 7.865101 8.942070 42 H 10.873265 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590575 2.205558 0.000000 39 H 8.304422 4.648919 2.447808 0.000000 40 H 6.525622 6.310321 4.944784 4.290253 0.000000 41 H 4.099296 4.782056 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459101 10.369261 8.874968 43 H 3.380085 6.114650 7.755302 9.875833 9.147321 41 42 43 41 H 0.000000 42 H 6.515697 0.000000 43 H 6.775996 1.779837 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): 0.3357449 0.0584791 0.0557241 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 2822.9052054447 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 = 2822.8699877708 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 762 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2823 1356. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000551 -0.000000135 -0.000000326 2 9 -0.000001624 0.000001466 0.000000660 3 9 0.000000235 -0.000000033 0.000000049 4 8 -0.000001092 -0.000000003 -0.000000376 5 1 -0.000001147 0.000000339 -0.000000133 6 7 -0.000002017 -0.000000256 -0.000000923 7 7 -0.000001084 -0.000000353 -0.000000682 8 7 -0.000001085 -0.000000442 -0.000000758 9 7 0.000000564 -0.000000142 0.000000069 10 7 0.000003103 -0.000000311 0.000000866 11 6 -0.000001515 -0.000000232 -0.000000769 12 6 -0.000001701 -0.000000349 -0.000000929 13 6 -0.000000613 -0.000000519 -0.000000667 14 6 -0.000000571 -0.000000078 -0.000000246 15 6 -0.000000638 0.000000393 0.000000076 16 6 -0.000001144 0.000000738 0.000000205 17 6 -0.000001165 0.000001059 0.000000502 18 6 -0.000000687 0.000001114 0.000000697 19 6 -0.000000192 0.000000700 0.000000569 20 6 -0.000000202 0.000000387 0.000000218 21 6 -0.000000037 -0.000000124 -0.000000104 22 6 0.000000077 -0.000000092 -0.000000083 23 6 0.000000037 -0.000000161 -0.000000127 24 6 0.000000521 -0.000000177 0.000000050 25 6 0.000001108 -0.000000207 0.000000233 26 6 0.000001114 -0.000000263 0.000000173 27 6 0.000001635 -0.000000272 0.000000345 28 6 0.000002141 -0.000000263 0.000000546 29 6 0.000002121 -0.000000214 0.000000611 30 6 0.000001613 -0.000000175 0.000000449 31 6 0.000002680 -0.000000305 0.000000693 32 1 -0.000001663 -0.000000163 -0.000000745 33 1 -0.000001859 -0.000000393 -0.000001005 34 1 -0.000001494 0.000000747 0.000000096 35 1 -0.000000726 0.000001421 0.000000948 36 1 0.000000357 -0.000000126 0.000000019 37 1 -0.000000110 -0.000000196 -0.000000192 38 1 0.000000730 -0.000000303 0.000000005 39 1 0.000001639 -0.000000342 0.000000297 40 1 0.000002529 -0.000000183 0.000000766 41 1 0.000001600 -0.000000127 0.000000468 42 1 -0.000000219 -0.000000637 -0.000000624 43 1 -0.000000670 -0.000000788 -0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000013 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= -9.55D-12 DEPred=-3.49D-12 R= 2.74D+00 Trust test= 2.74D+00 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-3.35655463D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 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2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 -0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 -0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 -0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 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0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93627 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97014 0.00000 0.00000 -0.00000 -0.00000 -1.97014 D48 1.19028 0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21914 0.00000 0.00000 -0.00000 -0.00000 2.21914 D50 -0.90362 0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D54 3.04243 0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 -0.00000 0.00000 -0.00000 -0.00000 0.04918 D56 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 -0.00000 -0.00000 -3.00153 D58 0.08644 -0.00000 0.00000 -0.00000 -0.00000 0.08644 D59 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 0.00000 0.00000 0.06371 D62 -3.13765 0.00000 0.00000 0.00000 0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07507 0.00000 0.00000 0.00003 0.00003 -3.07504 D80 0.06707 0.00000 0.00000 0.00003 0.00003 0.06710 D81 0.07811 0.00000 0.00000 0.00003 0.00003 0.07815 D82 -3.06293 0.00000 0.00000 0.00003 0.00003 -3.06290 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.757456D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233475 5.334818 7.763215 2 9 0 -0.209880 7.357458 1.458846 3 9 0 3.035391 10.100013 4.839443 4 8 0 2.786678 5.893094 5.091416 5 1 0 1.841218 5.708169 5.039600 6 7 0 4.846988 6.242489 1.499958 7 7 0 4.806163 8.242550 2.548195 8 7 0 4.711675 7.233160 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159767 9.190522 15.909507 11 6 0 4.889052 7.595866 1.403998 12 6 0 4.725130 6.052920 2.797279 13 6 0 4.466993 7.506990 4.832558 14 6 0 2.978496 7.285976 5.179772 15 6 0 2.077013 8.054426 4.163792 16 6 0 1.283489 7.344927 3.263291 17 6 0 0.549886 8.050020 2.326600 18 6 0 0.525045 9.443459 2.307307 19 6 0 1.348618 10.127437 3.174047 20 6 0 2.124191 9.440049 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252296 7.097362 7.625952 23 6 0 1.777282 5.495467 9.377437 24 6 0 1.657973 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068382 6.441364 12.147564 27 6 0 0.700297 6.918351 13.391490 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732263 9.179788 12.523072 30 6 0 1.099803 8.692673 11.283591 31 6 0 0.149370 8.788416 14.867563 32 1 0 4.989783 8.118158 0.467343 33 1 0 4.646974 5.111126 3.311737 34 1 0 1.269195 6.266403 3.229062 35 1 0 -0.182935 9.937131 1.649701 36 1 0 2.643804 8.886338 6.628801 37 1 0 1.608238 4.622606 9.985544 38 1 0 1.201732 5.377083 12.017787 39 1 0 0.545689 6.235931 14.214092 40 1 0 0.599910 10.240733 12.676274 41 1 0 1.258076 9.368508 10.456535 42 1 0 4.749550 8.536200 5.018570 43 1 0 5.061617 6.838372 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847094 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325027 14.566545 11.557791 11.686986 11.588166 11 C 7.252866 5.104797 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305836 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054426 4.884879 4.846670 25 C 3.984066 9.734892 7.056298 6.340606 6.278204 26 C 4.669519 10.803790 8.406157 7.283019 7.187350 27 C 6.044476 11.975360 9.418766 8.619476 8.515886 28 C 6.747293 12.183397 9.274124 9.108668 9.022126 29 C 6.300291 11.252805 8.073993 8.381675 8.323717 30 C 4.995342 10.001184 6.874165 7.001872 6.960199 31 C 8.169614 13.489640 10.517252 10.531444 10.437390 32 H 8.280940 5.347732 5.182920 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378089 10.835395 8.786182 7.124109 7.015244 39 H 6.728628 12.826730 10.440967 9.400147 9.280529 40 H 7.132649 11.610328 8.207758 9.011880 8.966815 41 H 4.947326 9.335825 5.936807 6.572642 6.563636 42 H 4.910454 6.217477 2.327217 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177074 2.852587 4.620137 12.010650 16 C 4.125922 3.704905 3.434648 5.553263 12.861414 17 C 4.734511 4.266388 4.385355 6.594225 13.649165 18 C 5.438493 4.452884 4.868293 6.833473 13.621776 19 C 5.489443 3.987368 4.445072 6.121519 12.858653 20 C 4.917707 3.302698 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299156 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378389 2.432346 5.372533 26 C 11.299953 10.457685 9.470561 3.707680 4.818551 27 C 12.611914 11.669991 10.732537 4.845833 3.498982 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127148 10.815417 10.104221 4.203852 3.501967 30 C 10.759380 9.499834 8.756145 2.822591 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242830 5.345091 5.871980 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686679 38 H 11.165194 10.529767 9.450552 4.062802 5.616180 39 H 13.422012 12.580592 11.592800 5.805941 3.478751 40 H 12.606889 11.147344 10.546484 4.840098 3.483368 41 H 10.142611 8.740626 8.105190 2.458457 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705582 3.552965 2.559184 1.394264 17 C 4.459351 4.652162 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020493 6.142932 7.002075 26 C 11.461004 10.047414 8.136057 7.274066 8.207309 27 C 12.716315 11.365983 9.369621 8.529810 9.398746 28 C 12.955046 11.788191 9.628093 8.811059 9.549138 29 C 11.975872 10.968652 8.711513 7.909244 8.541214 30 C 10.638033 9.598374 7.372898 6.539487 7.214834 31 C 14.323210 13.195161 10.999329 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656445 7.964418 6.560900 5.662737 6.774210 38 H 11.453028 9.893880 8.174714 7.318417 8.343831 39 H 13.594584 12.159146 10.247213 9.414886 10.327652 40 H 12.347318 11.495641 9.162508 8.401536 8.912020 41 H 9.913359 9.037577 6.737323 5.927986 6.480438 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384472 26 C 8.932693 9.965337 10.302352 9.705137 8.691420 27 C 10.153940 11.123627 11.369520 10.729152 9.772014 28 C 10.391220 11.259809 11.335119 10.601963 9.725826 29 C 9.455903 10.260490 10.221267 9.417122 8.582260 30 C 8.134824 8.996838 9.025945 8.239245 7.335581 31 C 11.748575 12.569064 12.582934 11.830869 11.007347 32 H 4.706573 4.813956 5.007572 4.962009 4.780690 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892706 2.680177 37 H 7.259833 8.457345 9.130676 8.761681 7.655359 38 H 8.973310 10.074155 10.549253 10.039879 8.983866 39 H 11.031512 12.025115 12.331268 11.733333 10.765468 40 H 9.872042 10.579105 10.399842 9.532350 8.788150 41 H 7.472502 8.266546 8.182473 7.322486 6.456849 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103747 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719848 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454688 5.534327 4.955936 3.747019 2.414340 30 C 5.092272 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753983 34 H 3.869497 4.581444 6.217316 6.556874 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192239 4.832314 2.704944 2.735572 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933627 6.173889 5.897972 4.612335 3.394989 41 H 4.460966 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434492 13.670143 13.854999 12.829425 11.508833 33 H 9.625368 10.974687 11.514451 10.804058 9.431880 34 H 8.922479 10.199198 10.576860 9.754729 8.413734 35 H 11.135139 12.155770 12.068023 10.938068 9.798261 36 H 6.238317 7.306446 7.293368 6.203429 4.908005 37 H 2.876397 4.206575 5.251151 5.289072 4.302194 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292279 9.440322 9.551290 8.536413 7.252284 43 H 7.806077 9.058911 9.422072 8.615472 7.289889 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989876 3.570839 0.000000 35 H 13.271844 5.609247 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821173 37 H 6.581518 10.688773 7.349304 6.961829 10.046828 38 H 4.567918 12.460963 9.366736 8.833863 11.410896 39 H 2.664446 14.569347 11.702439 11.008873 13.118448 40 H 2.667201 13.146646 11.418676 10.270981 11.058495 41 H 4.585073 10.736526 8.980984 7.865085 8.942045 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590570 2.205560 0.000000 39 H 8.304419 4.648919 2.447808 0.000000 40 H 6.525628 6.310317 4.944784 4.290253 0.000000 41 H 4.099303 4.782053 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459083 10.369248 8.874986 43 H 3.380085 6.114650 7.755279 9.875816 9.147338 41 42 43 41 H 0.000000 42 H 6.515719 0.000000 43 H 6.776019 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051888399 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 = 2822.8699711665 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3121. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3333 2676. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1712 542. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000472 -0.000000121 -0.000000261 2 9 -0.000001640 0.000001444 0.000000643 3 9 0.000000264 -0.000000042 0.000000066 4 8 -0.000001081 0.000000026 -0.000000389 5 1 -0.000001175 0.000000330 -0.000000139 6 7 -0.000001974 -0.000000230 -0.000000934 7 7 -0.000000976 -0.000000355 -0.000000671 8 7 -0.000001132 -0.000000420 -0.000000783 9 7 0.000000577 -0.000000144 0.000000095 10 7 0.000003107 -0.000000318 0.000000848 11 6 -0.000001619 -0.000000250 -0.000000783 12 6 -0.000001674 -0.000000365 -0.000000909 13 6 -0.000000630 -0.000000515 -0.000000670 14 6 -0.000000614 -0.000000053 -0.000000285 15 6 -0.000000619 0.000000332 0.000000087 16 6 -0.000001106 0.000000734 0.000000235 17 6 -0.000001148 0.000001125 0.000000526 18 6 -0.000000703 0.000001094 0.000000689 19 6 -0.000000246 0.000000749 0.000000510 20 6 -0.000000195 0.000000331 0.000000249 21 6 -0.000000045 -0.000000093 -0.000000104 22 6 0.000000007 -0.000000134 -0.000000087 23 6 -0.000000021 -0.000000177 -0.000000160 24 6 0.000000595 -0.000000175 0.000000055 25 6 0.000001095 -0.000000207 0.000000215 26 6 0.000001111 -0.000000273 0.000000173 27 6 0.000001620 -0.000000319 0.000000330 28 6 0.000002141 -0.000000265 0.000000555 29 6 0.000002147 -0.000000190 0.000000592 30 6 0.000001622 -0.000000175 0.000000428 31 6 0.000002665 -0.000000278 0.000000749 32 1 -0.000001663 -0.000000164 -0.000000741 33 1 -0.000001851 -0.000000394 -0.000001013 34 1 -0.000001492 0.000000742 0.000000094 35 1 -0.000000710 0.000001419 0.000000961 36 1 0.000000350 -0.000000126 0.000000020 37 1 -0.000000114 -0.000000180 -0.000000208 38 1 0.000000711 -0.000000293 0.000000009 39 1 0.000001630 -0.000000346 0.000000300 40 1 0.000002536 -0.000000170 0.000000770 41 1 0.000001614 -0.000000127 0.000000479 42 1 -0.000000227 -0.000000632 -0.000000624 43 1 -0.000000664 -0.000000794 -0.000000916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000012 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= 4.46D-11 DEPred=-2.76D-12 R=-1.62D+01 Trust test=-1.62D+01 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-2.89612886D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 -0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 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2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 -0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 -0.00000 0.00000 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1.03035 D45 0.09162 -0.00000 0.00000 0.00000 0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 0.00000 0.00000 -3.03115 D47 -1.97014 -0.00000 0.00000 0.00000 0.00000 -1.97014 D48 1.19028 -0.00000 0.00000 0.00000 0.00000 1.19028 D49 2.21914 -0.00000 0.00000 0.00000 0.00000 2.21914 D50 -0.90362 -0.00000 0.00000 0.00000 0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D53 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 0.00000 0.00000 3.04243 D55 0.04918 0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00153 0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 0.00000 0.00000 0.00000 0.00000 -0.06331 D61 0.06371 -0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07504 -0.00000 0.00000 -0.00003 -0.00003 -3.07507 D80 0.06710 -0.00000 0.00000 -0.00003 -0.00003 0.06707 D81 0.07815 -0.00000 0.00000 -0.00003 -0.00003 0.07811 D82 -3.06290 -0.00000 0.00000 -0.00003 -0.00003 -3.06293 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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=-2.431860D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233486 5.334818 7.763217 2 9 0 -0.209881 7.357444 1.458848 3 9 0 3.035381 10.100013 4.839441 4 8 0 2.786684 5.893094 5.091418 5 1 0 1.841225 5.708165 5.039603 6 7 0 4.846991 6.242496 1.499958 7 7 0 4.806158 8.242557 2.548194 8 7 0 4.711676 7.233167 3.441761 9 7 0 1.918375 7.707936 8.768187 10 7 0 -0.159770 9.190524 15.909505 11 6 0 4.889049 7.595873 1.403997 12 6 0 4.725135 6.052927 2.797279 13 6 0 4.466993 7.506997 4.832558 14 6 0 2.978497 7.285977 5.179772 15 6 0 2.077011 8.054423 4.163792 16 6 0 1.283489 7.344920 3.263292 17 6 0 0.549882 8.050010 2.326601 18 6 0 0.525037 9.443449 2.307307 19 6 0 1.348607 10.127430 3.174046 20 6 0 2.124183 9.440046 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252299 7.097362 7.625953 23 6 0 1.777290 5.495467 9.377439 24 6 0 1.657976 6.836584 9.749518 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068351 6.441361 12.147557 27 6 0 0.700265 6.918349 13.391482 28 6 0 0.530012 8.292025 13.583791 29 6 0 0.732294 9.179791 12.523079 30 6 0 1.099836 8.692675 11.283599 31 6 0 0.149368 8.788417 14.867561 32 1 0 4.989777 8.118165 0.467341 33 1 0 4.646984 5.111132 3.311737 34 1 0 1.269199 6.266396 3.229063 35 1 0 -0.182946 9.937117 1.649701 36 1 0 2.643799 8.886339 6.628800 37 1 0 1.608252 4.622605 9.985546 38 1 0 1.201674 5.377078 12.017774 39 1 0 0.545632 6.235927 14.214077 40 1 0 0.599966 10.240739 12.676287 41 1 0 1.258133 9.368512 10.456549 42 1 0 4.749546 8.536208 5.018569 43 1 0 5.061620 6.838381 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414288 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331055 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191211 4.231711 10 N 9.325028 14.566544 11.557789 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054426 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803777 8.406158 7.283019 7.187345 27 C 6.044477 11.975347 9.418766 8.619476 8.515881 28 C 6.747294 12.183396 9.274122 9.108669 9.022126 29 C 6.300292 11.252816 8.073990 8.381676 8.323721 30 C 4.995343 10.001196 6.874162 7.001873 6.960204 31 C 8.169614 13.489639 10.517250 10.531444 10.437390 32 H 8.280940 5.347731 5.182918 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348769 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835371 8.786186 7.124110 7.015235 39 H 6.728629 12.826710 10.440968 9.400148 9.280522 40 H 7.132650 11.610348 8.207752 9.011880 8.966821 41 H 4.947326 9.335850 5.936801 6.572643 6.563646 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033138 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434648 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594225 13.649163 18 C 5.438492 4.452883 4.868293 6.833473 13.621774 19 C 5.489442 3.987368 4.445072 6.121519 12.858651 20 C 4.917706 3.302698 3.456259 5.022378 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877873 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299957 10.457690 9.470568 3.707681 4.818551 27 C 12.611918 11.669995 10.732543 4.845833 3.498982 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127144 10.815411 10.104215 4.203850 3.501967 30 C 10.759376 9.499828 8.756139 2.822590 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581974 5.760326 13.091451 35 H 6.242829 5.345090 5.871980 7.749686 14.279354 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686682 38 H 11.165202 10.529778 9.450565 4.062804 5.616180 39 H 13.422018 12.580600 11.592809 5.805942 3.478751 40 H 12.606883 11.147333 10.546474 4.840096 3.483368 41 H 10.142604 8.740615 8.105178 2.458455 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681713 3.823938 2.389019 18 C 4.824324 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461008 10.047420 8.136065 7.274068 8.207305 27 C 12.716318 11.365988 9.369628 8.529811 9.398742 28 C 12.955046 11.788192 9.628093 8.811058 9.549138 29 C 11.975867 10.968648 8.711506 7.909243 8.541217 30 C 10.638028 9.598369 7.372890 6.539486 7.214837 31 C 14.323209 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075988 2.843494 3.317130 3.999215 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964419 6.560900 5.662737 6.774210 38 H 11.453037 9.893891 8.174729 7.318420 8.343825 39 H 13.594590 12.159154 10.247224 9.414888 10.327646 40 H 12.347310 11.495633 9.162496 8.401533 8.912025 41 H 9.913350 9.037568 6.737307 5.927984 6.480446 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516883 7.602629 7.966542 7.359497 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384471 26 C 8.932685 9.965326 10.302341 9.705129 8.691416 27 C 10.153933 11.123617 11.369510 10.729144 9.772011 28 C 10.391219 11.259808 11.335117 10.601962 9.725824 29 C 9.455909 10.260499 10.221275 9.417127 8.582262 30 C 8.134832 8.996848 9.025955 8.239250 7.335583 31 C 11.748574 12.569063 12.582932 11.830867 11.007345 32 H 4.706572 4.813954 5.007570 4.962008 4.780688 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259832 8.457345 9.130676 8.761680 7.655359 38 H 8.973297 10.074136 10.549236 10.039868 8.983860 39 H 11.031500 12.025099 12.331253 11.733322 10.765463 40 H 9.872053 10.579120 10.399856 9.532359 8.788154 41 H 7.472518 8.266566 8.182493 7.322499 6.456855 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719848 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092270 4.153500 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753985 34 H 3.869497 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126265 8.866190 9.894421 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192242 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640085 3.394282 40 H 6.933624 6.173888 5.897974 4.612335 3.394989 41 H 4.460962 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482146 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434496 13.670146 13.854998 12.829420 11.508828 33 H 9.625375 10.974693 11.514453 10.804055 9.431876 34 H 8.922471 10.199191 10.576859 9.754736 8.413742 35 H 11.135126 12.155758 12.068021 10.938078 9.798272 36 H 6.238319 7.306448 7.293367 6.203426 4.908002 37 H 2.876397 4.206576 5.251153 5.289075 4.302197 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292289 9.440329 9.551289 8.536404 7.252273 43 H 7.806090 9.058921 9.422073 8.615462 7.289878 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961156 4.989875 3.570840 0.000000 35 H 13.271841 5.609245 7.027141 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506865 5.821173 37 H 6.581520 10.688773 7.349305 6.961829 10.046827 38 H 4.567918 12.460970 9.366748 8.833849 11.410875 39 H 2.664446 14.569351 11.702448 11.008861 13.118429 40 H 2.667201 13.146638 11.418669 10.270993 11.058514 41 H 4.585073 10.736518 8.980976 7.865100 8.942069 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590575 2.205558 0.000000 39 H 8.304422 4.648919 2.447808 0.000000 40 H 6.525622 6.310321 4.944784 4.290253 0.000000 41 H 4.099296 4.782056 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459100 10.369261 8.874969 43 H 3.380085 6.114650 7.755301 9.875832 9.147322 41 42 43 41 H 0.000000 42 H 6.515699 0.000000 43 H 6.775997 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9052059951 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 = 2822.8699883212 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 1691 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2480 1690. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000544 -0.000000134 -0.000000322 2 9 -0.000001627 0.000001463 0.000000657 3 9 0.000000231 -0.000000039 0.000000045 4 8 -0.000001090 -0.000000000 -0.000000377 5 1 -0.000001150 0.000000338 -0.000000134 6 7 -0.000002014 -0.000000252 -0.000000923 7 7 -0.000001074 -0.000000352 -0.000000682 8 7 -0.000001088 -0.000000442 -0.000000757 9 7 0.000000563 -0.000000146 0.000000076 10 7 0.000003103 -0.000000311 0.000000866 11 6 -0.000001524 -0.000000236 -0.000000772 12 6 -0.000001698 -0.000000350 -0.000000929 13 6 -0.000000613 -0.000000519 -0.000000667 14 6 -0.000000575 -0.000000077 -0.000000249 15 6 -0.000000637 0.000000394 0.000000077 16 6 -0.000001140 0.000000735 0.000000208 17 6 -0.000001165 0.000001061 0.000000503 18 6 -0.000000688 0.000001114 0.000000696 19 6 -0.000000191 0.000000705 0.000000571 20 6 -0.000000197 0.000000386 0.000000223 21 6 -0.000000037 -0.000000119 -0.000000106 22 6 0.000000071 -0.000000098 -0.000000082 23 6 0.000000031 -0.000000161 -0.000000128 24 6 0.000000527 -0.000000174 0.000000051 25 6 0.000001107 -0.000000207 0.000000229 26 6 0.000001115 -0.000000263 0.000000171 27 6 0.000001635 -0.000000279 0.000000343 28 6 0.000002141 -0.000000262 0.000000546 29 6 0.000002123 -0.000000211 0.000000607 30 6 0.000001614 -0.000000176 0.000000446 31 6 0.000002679 -0.000000302 0.000000700 32 1 -0.000001663 -0.000000163 -0.000000744 33 1 -0.000001858 -0.000000392 -0.000001006 34 1 -0.000001493 0.000000746 0.000000096 35 1 -0.000000726 0.000001423 0.000000948 36 1 0.000000357 -0.000000127 0.000000019 37 1 -0.000000111 -0.000000194 -0.000000194 38 1 0.000000728 -0.000000302 0.000000005 39 1 0.000001638 -0.000000343 0.000000298 40 1 0.000002529 -0.000000182 0.000000766 41 1 0.000001601 -0.000000127 0.000000470 42 1 -0.000000220 -0.000000637 -0.000000624 43 1 -0.000000669 -0.000000788 -0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000888 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 0.000000011 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= -2.86D-11 DEPred=-2.43D-12 R= 1.18D+01 Trust test= 1.18D+01 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-2.53636672D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 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2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 -0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 -0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 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0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97014 0.00000 0.00000 -0.00000 -0.00000 -1.97014 D48 1.19028 0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21914 0.00000 0.00000 -0.00000 -0.00000 2.21914 D50 -0.90362 0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D54 3.04243 0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 -0.00000 0.00000 -0.00000 -0.00000 0.04918 D56 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 -0.00000 -0.00000 -3.00153 D58 0.08644 -0.00000 0.00000 -0.00000 -0.00000 0.08644 D59 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 0.00000 0.00000 0.06371 D62 -3.13765 0.00000 0.00000 0.00000 0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07507 0.00000 0.00000 0.00003 0.00003 -3.07504 D80 0.06707 0.00000 0.00000 0.00003 0.00003 0.06710 D81 0.07811 0.00000 0.00000 0.00003 0.00003 0.07814 D82 -3.06293 0.00000 0.00000 0.00003 0.00003 -3.06290 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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=-2.116303D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233476 5.334818 7.763215 2 9 0 -0.209881 7.357457 1.458846 3 9 0 3.035391 10.100013 4.839443 4 8 0 2.786678 5.893094 5.091417 5 1 0 1.841218 5.708169 5.039601 6 7 0 4.846988 6.242490 1.499958 7 7 0 4.806162 8.242550 2.548195 8 7 0 4.711675 7.233160 3.441762 9 7 0 1.918374 7.707937 8.768186 10 7 0 -0.159767 9.190522 15.909507 11 6 0 4.889051 7.595866 1.403998 12 6 0 4.725130 6.052920 2.797279 13 6 0 4.466993 7.506990 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077013 8.054426 4.163792 16 6 0 1.283489 7.344926 3.263291 17 6 0 0.549885 8.050020 2.326601 18 6 0 0.525045 9.443459 2.307308 19 6 0 1.348617 10.127436 3.174047 20 6 0 2.124190 9.440049 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252296 7.097362 7.625952 23 6 0 1.777282 5.495467 9.377437 24 6 0 1.657973 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068380 6.441364 12.147564 27 6 0 0.700295 6.918351 13.391490 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732265 9.179788 12.523072 30 6 0 1.099806 8.692673 11.283591 31 6 0 0.149370 8.788416 14.867563 32 1 0 4.989782 8.118158 0.467343 33 1 0 4.646975 5.111126 3.311737 34 1 0 1.269195 6.266402 3.229062 35 1 0 -0.182936 9.937130 1.649701 36 1 0 2.643804 8.886338 6.628801 37 1 0 1.608239 4.622606 9.985544 38 1 0 1.201728 5.377082 12.017786 39 1 0 0.545685 6.235931 14.214091 40 1 0 0.599914 10.240734 12.676274 41 1 0 1.258080 9.368508 10.456536 42 1 0 4.749550 8.536200 5.018570 43 1 0 5.061618 6.838372 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847094 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325027 14.566545 11.557790 11.686986 11.588166 11 C 7.252866 5.104797 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305836 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054426 4.884879 4.846670 25 C 3.984066 9.734892 7.056298 6.340606 6.278204 26 C 4.669519 10.803789 8.406157 7.283019 7.187350 27 C 6.044476 11.975359 9.418766 8.619476 8.515885 28 C 6.747293 12.183397 9.274124 9.108668 9.022126 29 C 6.300291 11.252805 8.073993 8.381675 8.323717 30 C 4.995343 10.001185 6.874165 7.001872 6.960200 31 C 8.169614 13.489640 10.517252 10.531444 10.437390 32 H 8.280940 5.347732 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378089 10.835393 8.786183 7.124109 7.015244 39 H 6.728628 12.826729 10.440967 9.400147 9.280529 40 H 7.132649 11.610329 8.207757 9.011880 8.966815 41 H 4.947326 9.335827 5.936807 6.572642 6.563637 42 H 4.910454 6.217477 2.327217 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177074 2.852587 4.620137 12.010650 16 C 4.125922 3.704905 3.434648 5.553263 12.861414 17 C 4.734511 4.266388 4.385355 6.594225 13.649164 18 C 5.438493 4.452884 4.868293 6.833473 13.621775 19 C 5.489443 3.987368 4.445072 6.121519 12.858653 20 C 4.917707 3.302698 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019270 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299953 10.457685 9.470562 3.707680 4.818551 27 C 12.611914 11.669991 10.732538 4.845833 3.498982 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127148 10.815416 10.104220 4.203851 3.501967 30 C 10.759380 9.499834 8.756145 2.822591 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242830 5.345091 5.871980 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686679 38 H 11.165194 10.529768 9.450553 4.062802 5.616180 39 H 13.422013 12.580593 11.592800 5.805941 3.478751 40 H 12.606889 11.147343 10.546483 4.840098 3.483368 41 H 10.142610 8.740626 8.105190 2.458457 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652162 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020493 6.142932 7.002075 26 C 11.461004 10.047415 8.136058 7.274067 8.207309 27 C 12.716315 11.365983 9.369622 8.529810 9.398745 28 C 12.955046 11.788191 9.628093 8.811059 9.549138 29 C 11.975871 10.968652 8.711512 7.909244 8.541214 30 C 10.638033 9.598373 7.372898 6.539487 7.214834 31 C 14.323209 13.195161 10.999329 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656445 7.964418 6.560900 5.662737 6.774210 38 H 11.453029 9.893881 8.174715 7.318417 8.343831 39 H 13.594585 12.159147 10.247214 9.414886 10.327652 40 H 12.347317 11.495640 9.162507 8.401536 8.912021 41 H 9.913358 9.037576 6.737322 5.927986 6.480439 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384471 26 C 8.932693 9.965337 10.302351 9.705136 8.691420 27 C 10.153940 11.123627 11.369520 10.729151 9.772014 28 C 10.391220 11.259809 11.335119 10.601963 9.725826 29 C 9.455903 10.260491 10.221268 9.417122 8.582260 30 C 8.134825 8.996838 9.025946 8.239245 7.335581 31 C 11.748574 12.569064 12.582934 11.830869 11.007347 32 H 4.706573 4.813956 5.007572 4.962009 4.780690 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973309 10.074154 10.549252 10.039879 8.983865 39 H 11.031511 12.025114 12.331267 11.733332 10.765468 40 H 9.872043 10.579106 10.399843 9.532351 8.788151 41 H 7.472503 8.266547 8.182474 7.322487 6.456850 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103747 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719848 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454688 5.534327 4.955936 3.747019 2.414340 30 C 5.092272 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753984 34 H 3.869497 4.581444 6.217316 6.556873 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192239 4.832314 2.704944 2.735572 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933627 6.173889 5.897972 4.612335 3.394989 41 H 4.460965 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434493 13.670143 13.854999 12.829424 11.508832 33 H 9.625368 10.974687 11.514452 10.804058 9.431880 34 H 8.922478 10.199197 10.576860 9.754729 8.413734 35 H 11.135138 12.155769 12.068023 10.938069 9.798262 36 H 6.238318 7.306446 7.293368 6.203429 4.908005 37 H 2.876397 4.206575 5.251151 5.289072 4.302194 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292280 9.440322 9.551290 8.536413 7.252283 43 H 7.806078 9.058912 9.422072 8.615471 7.289888 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989876 3.570839 0.000000 35 H 13.271843 5.609247 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821173 37 H 6.581518 10.688773 7.349304 6.961829 10.046827 38 H 4.567918 12.460963 9.366737 8.833862 11.410895 39 H 2.664446 14.569347 11.702439 11.008872 13.118447 40 H 2.667201 13.146646 11.418675 10.270982 11.058496 41 H 4.585073 10.736525 8.980984 7.865086 8.942047 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590571 2.205560 0.000000 39 H 8.304420 4.648919 2.447808 0.000000 40 H 6.525627 6.310318 4.944784 4.290253 0.000000 41 H 4.099302 4.782053 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459084 10.369249 8.874985 43 H 3.380085 6.114650 7.755280 9.875817 9.147337 41 42 43 41 H 0.000000 42 H 6.515718 0.000000 43 H 6.776017 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051896400 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 = 2822.8699719666 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 607. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 889 529. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3186. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2480 1690. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000477 -0.000000122 -0.000000265 2 9 -0.000001640 0.000001445 0.000000644 3 9 0.000000263 -0.000000041 0.000000066 4 8 -0.000001082 0.000000024 -0.000000389 5 1 -0.000001173 0.000000330 -0.000000138 6 7 -0.000001976 -0.000000232 -0.000000934 7 7 -0.000000983 -0.000000356 -0.000000671 8 7 -0.000001128 -0.000000421 -0.000000782 9 7 0.000000577 -0.000000142 0.000000092 10 7 0.000003107 -0.000000318 0.000000850 11 6 -0.000001613 -0.000000249 -0.000000782 12 6 -0.000001677 -0.000000364 -0.000000909 13 6 -0.000000629 -0.000000516 -0.000000670 14 6 -0.000000611 -0.000000051 -0.000000286 15 6 -0.000000622 0.000000333 0.000000084 16 6 -0.000001106 0.000000737 0.000000235 17 6 -0.000001147 0.000001124 0.000000527 18 6 -0.000000701 0.000001094 0.000000690 19 6 -0.000000245 0.000000746 0.000000511 20 6 -0.000000196 0.000000330 0.000000248 21 6 -0.000000044 -0.000000094 -0.000000105 22 6 0.000000011 -0.000000131 -0.000000087 23 6 -0.000000018 -0.000000178 -0.000000158 24 6 0.000000590 -0.000000176 0.000000055 25 6 0.000001096 -0.000000207 0.000000217 26 6 0.000001111 -0.000000273 0.000000174 27 6 0.000001620 -0.000000313 0.000000331 28 6 0.000002140 -0.000000264 0.000000556 29 6 0.000002145 -0.000000193 0.000000596 30 6 0.000001621 -0.000000174 0.000000429 31 6 0.000002668 -0.000000281 0.000000741 32 1 -0.000001663 -0.000000164 -0.000000742 33 1 -0.000001852 -0.000000395 -0.000001012 34 1 -0.000001492 0.000000743 0.000000094 35 1 -0.000000710 0.000001419 0.000000961 36 1 0.000000350 -0.000000126 0.000000021 37 1 -0.000000114 -0.000000181 -0.000000207 38 1 0.000000712 -0.000000294 0.000000008 39 1 0.000001630 -0.000000346 0.000000299 40 1 0.000002535 -0.000000171 0.000000770 41 1 0.000001613 -0.000000127 0.000000478 42 1 -0.000000227 -0.000000632 -0.000000624 43 1 -0.000000664 -0.000000794 -0.000000916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000000888 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 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= 1.23D-11 DEPred=-2.12D-12 R=-5.80D+00 Trust test=-5.80D+00 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.21545908D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 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2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 -0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 -0.00000 0.00000 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1.03035 D45 0.09162 -0.00000 0.00000 0.00000 0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 0.00000 0.00000 -3.03115 D47 -1.97014 -0.00000 0.00000 0.00000 0.00000 -1.97014 D48 1.19028 -0.00000 0.00000 0.00000 0.00000 1.19028 D49 2.21914 -0.00000 0.00000 0.00000 0.00000 2.21914 D50 -0.90362 -0.00000 0.00000 0.00000 0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D53 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 0.00000 0.00000 3.04243 D55 0.04918 0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00153 0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 0.00000 0.00000 0.00000 0.00000 -0.06331 D61 0.06371 -0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07504 -0.00000 0.00000 -0.00003 -0.00003 -3.07507 D80 0.06710 -0.00000 0.00000 -0.00003 -0.00003 0.06707 D81 0.07814 -0.00000 0.00000 -0.00003 -0.00003 0.07812 D82 -3.06290 -0.00000 0.00000 -0.00003 -0.00003 -3.06293 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.844146D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233485 5.334818 7.763217 2 9 0 -0.209881 7.357445 1.458848 3 9 0 3.035382 10.100013 4.839441 4 8 0 2.786684 5.893094 5.091417 5 1 0 1.841224 5.708165 5.039602 6 7 0 4.846991 6.242496 1.499958 7 7 0 4.806158 8.242557 2.548194 8 7 0 4.711676 7.233167 3.441761 9 7 0 1.918375 7.707936 8.768187 10 7 0 -0.159770 9.190524 15.909505 11 6 0 4.889049 7.595873 1.403997 12 6 0 4.725135 6.052926 2.797279 13 6 0 4.466993 7.506996 4.832558 14 6 0 2.978497 7.285977 5.179772 15 6 0 2.077011 8.054423 4.163793 16 6 0 1.283489 7.344920 3.263292 17 6 0 0.549882 8.050010 2.326601 18 6 0 0.525037 9.443449 2.307307 19 6 0 1.348607 10.127430 3.174046 20 6 0 2.124183 9.440046 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252299 7.097362 7.625953 23 6 0 1.777290 5.495467 9.377439 24 6 0 1.657976 6.836584 9.749518 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068353 6.441362 12.147557 27 6 0 0.700267 6.918350 13.391483 28 6 0 0.530012 8.292025 13.583791 29 6 0 0.732292 9.179791 12.523078 30 6 0 1.099834 8.692675 11.283598 31 6 0 0.149368 8.788417 14.867561 32 1 0 4.989777 8.118165 0.467341 33 1 0 4.646983 5.111132 3.311737 34 1 0 1.269199 6.266396 3.229063 35 1 0 -0.182946 9.937118 1.649701 36 1 0 2.643800 8.886338 6.628800 37 1 0 1.608251 4.622605 9.985546 38 1 0 1.201678 5.377078 12.017775 39 1 0 0.545635 6.235928 14.214078 40 1 0 0.599963 10.240738 12.676286 41 1 0 1.258129 9.368512 10.456548 42 1 0 4.749546 8.536207 5.018569 43 1 0 5.061620 6.838380 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414288 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331055 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191211 4.231711 10 N 9.325028 14.566544 11.557789 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054426 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803777 8.406158 7.283019 7.187345 27 C 6.044477 11.975348 9.418766 8.619476 8.515881 28 C 6.747294 12.183396 9.274122 9.108669 9.022126 29 C 6.300292 11.252815 8.073990 8.381676 8.323721 30 C 4.995343 10.001196 6.874162 7.001872 6.960204 31 C 8.169614 13.489639 10.517250 10.531444 10.437390 32 H 8.280940 5.347731 5.182918 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348769 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835372 8.786186 7.124110 7.015235 39 H 6.728629 12.826711 10.440968 9.400148 9.280522 40 H 7.132650 11.610347 8.207753 9.011880 8.966821 41 H 4.947326 9.335848 5.936802 6.572643 6.563645 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033138 0.000000 10 N 15.536846 14.285788 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434648 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594225 13.649163 18 C 5.438493 4.452883 4.868293 6.833473 13.621774 19 C 5.489442 3.987368 4.445072 6.121519 12.858651 20 C 4.917706 3.302698 3.456259 5.022378 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877873 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299957 10.457690 9.470567 3.707681 4.818551 27 C 12.611917 11.669995 10.732543 4.845833 3.498982 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127145 10.815411 10.104215 4.203850 3.501967 30 C 10.759377 9.499828 8.756139 2.822590 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581974 5.760326 13.091451 35 H 6.242829 5.345090 5.871980 7.749686 14.279354 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686682 38 H 11.165202 10.529777 9.450564 4.062804 5.616180 39 H 13.422018 12.580599 11.592808 5.805942 3.478751 40 H 12.606883 11.147334 10.546474 4.840097 3.483368 41 H 10.142604 8.740615 8.105179 2.458455 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681713 3.823938 2.389019 18 C 4.824324 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461008 10.047420 8.136065 7.274068 8.207305 27 C 12.716318 11.365988 9.369628 8.529811 9.398742 28 C 12.955046 11.788191 9.628093 8.811058 9.549138 29 C 11.975867 10.968649 8.711506 7.909243 8.541217 30 C 10.638028 9.598370 7.372891 6.539486 7.214837 31 C 14.323209 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075988 2.843494 3.317130 3.999215 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964419 6.560900 5.662737 6.774210 38 H 11.453036 9.893890 8.174728 7.318420 8.343825 39 H 13.594590 12.159154 10.247224 9.414888 10.327646 40 H 12.347310 11.495634 9.162496 8.401534 8.912025 41 H 9.913350 9.037569 6.737308 5.927984 6.480445 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516883 7.602629 7.966542 7.359497 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384471 26 C 8.932686 9.965327 10.302342 9.705130 8.691417 27 C 10.153933 11.123618 11.369511 10.729145 9.772011 28 C 10.391219 11.259808 11.335117 10.601962 9.725825 29 C 9.455909 10.260498 10.221274 9.417126 8.582262 30 C 8.134831 8.996847 9.025954 8.239250 7.335583 31 C 11.748574 12.569063 12.582932 11.830867 11.007345 32 H 4.706572 4.813954 5.007570 4.962008 4.780688 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259832 8.457345 9.130676 8.761680 7.655359 38 H 8.973297 10.074138 10.549237 10.039869 8.983861 39 H 11.031501 12.025100 12.331254 11.733323 10.765463 40 H 9.872053 10.579119 10.399856 9.532359 8.788153 41 H 7.472517 8.266565 8.182492 7.322498 6.456855 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719848 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092270 4.153501 3.783455 2.471842 1.397876 31 C 8.775263 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753985 34 H 3.869497 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126265 8.866190 9.894421 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192242 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640085 3.394282 40 H 6.933624 6.173888 5.897974 4.612335 3.394989 41 H 4.460962 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482146 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434496 13.670146 13.854998 12.829420 11.508828 33 H 9.625374 10.974693 11.514453 10.804055 9.431876 34 H 8.922471 10.199191 10.576859 9.754735 8.413741 35 H 11.135127 12.155758 12.068021 10.938077 9.798272 36 H 6.238319 7.306448 7.293367 6.203426 4.908002 37 H 2.876397 4.206576 5.251153 5.289075 4.302197 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292288 9.440329 9.551289 8.536404 7.252274 43 H 7.806089 9.058921 9.422073 8.615463 7.289879 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961156 4.989875 3.570840 0.000000 35 H 13.271841 5.609245 7.027141 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506865 5.821173 37 H 6.581520 10.688773 7.349305 6.961829 10.046827 38 H 4.567918 12.460970 9.366747 8.833849 11.410876 39 H 2.664446 14.569351 11.702447 11.008861 13.118430 40 H 2.667201 13.146639 11.418670 10.270993 11.058512 41 H 4.585073 10.736518 8.980977 7.865099 8.942067 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590575 2.205558 0.000000 39 H 8.304422 4.648919 2.447808 0.000000 40 H 6.525623 6.310321 4.944784 4.290253 0.000000 41 H 4.099296 4.782056 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459099 10.369260 8.874971 43 H 3.380085 6.114650 7.755300 9.875831 9.147323 41 42 43 41 H 0.000000 42 H 6.515700 0.000000 43 H 6.775999 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9052056012 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 = 2822.8699879274 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 10. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3072 3049. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2017. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1928 1813. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000540 -0.000000133 -0.000000318 2 9 -0.000001628 0.000001461 0.000000655 3 9 0.000000231 -0.000000041 0.000000044 4 8 -0.000001089 0.000000000 -0.000000378 5 1 -0.000001151 0.000000339 -0.000000134 6 7 -0.000002012 -0.000000250 -0.000000924 7 7 -0.000001068 -0.000000352 -0.000000680 8 7 -0.000001091 -0.000000441 -0.000000759 9 7 0.000000564 -0.000000146 0.000000080 10 7 0.000003103 -0.000000311 0.000000865 11 6 -0.000001529 -0.000000238 -0.000000773 12 6 -0.000001696 -0.000000351 -0.000000927 13 6 -0.000000613 -0.000000519 -0.000000667 14 6 -0.000000578 -0.000000076 -0.000000252 15 6 -0.000000635 0.000000393 0.000000079 16 6 -0.000001139 0.000000733 0.000000209 17 6 -0.000001165 0.000001062 0.000000504 18 6 -0.000000689 0.000001115 0.000000695 19 6 -0.000000192 0.000000707 0.000000570 20 6 -0.000000194 0.000000386 0.000000225 21 6 -0.000000038 -0.000000116 -0.000000105 22 6 0.000000068 -0.000000102 -0.000000083 23 6 0.000000028 -0.000000160 -0.000000130 24 6 0.000000531 -0.000000175 0.000000052 25 6 0.000001107 -0.000000207 0.000000227 26 6 0.000001115 -0.000000264 0.000000171 27 6 0.000001634 -0.000000284 0.000000341 28 6 0.000002141 -0.000000262 0.000000547 29 6 0.000002125 -0.000000209 0.000000605 30 6 0.000001615 -0.000000177 0.000000445 31 6 0.000002677 -0.000000300 0.000000704 32 1 -0.000001663 -0.000000163 -0.000000744 33 1 -0.000001858 -0.000000392 -0.000001006 34 1 -0.000001493 0.000000745 0.000000096 35 1 -0.000000726 0.000001423 0.000000948 36 1 0.000000356 -0.000000127 0.000000019 37 1 -0.000000111 -0.000000192 -0.000000196 38 1 0.000000727 -0.000000301 0.000000006 39 1 0.000001637 -0.000000343 0.000000298 40 1 0.000002529 -0.000000181 0.000000766 41 1 0.000001601 -0.000000128 0.000000470 42 1 -0.000000221 -0.000000636 -0.000000624 43 1 -0.000000669 -0.000000789 -0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000888 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 0.000000010 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= -9.09D-12 DEPred=-1.84D-12 R= 4.93D+00 Trust test= 4.93D+00 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.00433925D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 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2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10601 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 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0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97014 0.00000 0.00000 -0.00000 -0.00000 -1.97014 D48 1.19028 0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21914 0.00000 0.00000 -0.00000 -0.00000 2.21914 D50 -0.90362 0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D54 3.04243 0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 -0.00000 0.00000 -0.00000 -0.00000 0.04918 D56 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 -0.00000 -0.00000 -3.00153 D58 0.08644 -0.00000 0.00000 -0.00000 -0.00000 0.08644 D59 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 0.00000 0.00000 0.06371 D62 -3.13765 0.00000 0.00000 0.00000 0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07507 0.00000 0.00000 0.00002 0.00002 -3.07504 D80 0.06707 0.00000 0.00000 0.00002 0.00002 0.06710 D81 0.07812 0.00000 0.00000 0.00003 0.00003 0.07814 D82 -3.06293 0.00000 0.00000 0.00003 0.00003 -3.06290 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.672542D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233476 5.334818 7.763215 2 9 0 -0.209881 7.357456 1.458846 3 9 0 3.035390 10.100013 4.839443 4 8 0 2.786678 5.893094 5.091417 5 1 0 1.841218 5.708168 5.039601 6 7 0 4.846988 6.242490 1.499958 7 7 0 4.806162 8.242551 2.548195 8 7 0 4.711675 7.233161 3.441762 9 7 0 1.918374 7.707937 8.768186 10 7 0 -0.159768 9.190522 15.909507 11 6 0 4.889051 7.595867 1.403998 12 6 0 4.725131 6.052920 2.797279 13 6 0 4.466993 7.506991 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077013 8.054426 4.163792 16 6 0 1.283489 7.344926 3.263291 17 6 0 0.549885 8.050019 2.326601 18 6 0 0.525044 9.443458 2.307308 19 6 0 1.348616 10.127436 3.174047 20 6 0 2.124190 9.440049 4.058440 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252296 7.097362 7.625952 23 6 0 1.777283 5.495467 9.377438 24 6 0 1.657973 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068379 6.441364 12.147564 27 6 0 0.700294 6.918351 13.391489 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732266 9.179788 12.523072 30 6 0 1.099807 8.692673 11.283592 31 6 0 0.149370 8.788416 14.867562 32 1 0 4.989782 8.118159 0.467343 33 1 0 4.646975 5.111126 3.311737 34 1 0 1.269195 6.266402 3.229062 35 1 0 -0.182937 9.937129 1.649701 36 1 0 2.643804 8.886338 6.628801 37 1 0 1.608239 4.622606 9.985544 38 1 0 1.201726 5.377082 12.017786 39 1 0 0.545683 6.235931 14.214090 40 1 0 0.599916 10.240734 12.676275 41 1 0 1.258082 9.368508 10.456537 42 1 0 4.749549 8.536201 5.018570 43 1 0 5.061618 6.838373 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325027 14.566545 11.557790 11.686986 11.588166 11 C 7.252866 5.104797 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305836 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694223 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054426 4.884879 4.846670 25 C 3.984066 9.734891 7.056298 6.340606 6.278204 26 C 4.669519 10.803789 8.406157 7.283019 7.187350 27 C 6.044477 11.975358 9.418766 8.619476 8.515885 28 C 6.747293 12.183397 9.274124 9.108668 9.022126 29 C 6.300291 11.252806 8.073993 8.381675 8.323717 30 C 4.995343 10.001185 6.874165 7.001872 6.960200 31 C 8.169614 13.489640 10.517252 10.531444 10.437390 32 H 8.280940 5.347732 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378089 10.835392 8.786183 7.124109 7.015243 39 H 6.728628 12.826728 10.440967 9.400147 9.280528 40 H 7.132649 11.610330 8.207757 9.011880 8.966815 41 H 4.947326 9.335828 5.936806 6.572643 6.563637 42 H 4.910454 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704905 3.434648 5.553263 12.861414 17 C 4.734511 4.266388 4.385355 6.594225 13.649164 18 C 5.438493 4.452884 4.868293 6.833473 13.621775 19 C 5.489443 3.987368 4.445072 6.121519 12.858653 20 C 4.917707 3.302698 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019270 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299953 10.457685 9.470562 3.707680 4.818551 27 C 12.611914 11.669991 10.732538 4.845833 3.498982 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127148 10.815416 10.104220 4.203851 3.501967 30 C 10.759380 9.499833 8.756145 2.822591 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242830 5.345091 5.871980 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686679 38 H 11.165195 10.529769 9.450554 4.062803 5.616180 39 H 13.422013 12.580593 11.592801 5.805941 3.478751 40 H 12.606888 11.147343 10.546483 4.840098 3.483368 41 H 10.142610 8.740625 8.105189 2.458457 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652162 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777898 5.732281 25 C 10.334507 9.063664 7.020493 6.142932 7.002075 26 C 11.461004 10.047415 8.136058 7.274067 8.207309 27 C 12.716315 11.365983 9.369622 8.529810 9.398745 28 C 12.955046 11.788191 9.628093 8.811059 9.549138 29 C 11.975871 10.968652 8.711512 7.909244 8.541215 30 C 10.638032 9.598373 7.372897 6.539487 7.214834 31 C 14.323209 13.195161 10.999329 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656445 7.964418 6.560900 5.662737 6.774210 38 H 11.453029 9.893881 8.174716 7.318417 8.343831 39 H 13.594585 12.159147 10.247215 9.414887 10.327651 40 H 12.347317 11.495640 9.162507 8.401536 8.912021 41 H 9.913358 9.037576 6.737321 5.927986 6.480439 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966542 7.359498 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384471 26 C 8.932692 9.965336 10.302350 9.705136 8.691420 27 C 10.153939 11.123626 11.369519 10.729151 9.772014 28 C 10.391220 11.259809 11.335119 10.601963 9.725826 29 C 9.455904 10.260491 10.221268 9.417123 8.582261 30 C 8.134825 8.996839 9.025946 8.239245 7.335581 31 C 11.748574 12.569064 12.582933 11.830869 11.007346 32 H 4.706573 4.813956 5.007572 4.962009 4.780690 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973309 10.074153 10.549251 10.039878 8.983865 39 H 11.031511 12.025113 12.331267 11.733331 10.765468 40 H 9.872043 10.579106 10.399843 9.532351 8.788151 41 H 7.472504 8.266548 8.182475 7.322488 6.456850 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011413 4.719848 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454688 5.534327 4.955936 3.747019 2.414340 30 C 5.092272 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753984 34 H 3.869497 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192239 4.832314 2.704944 2.735572 2.158525 39 H 8.138343 6.859894 5.045625 4.640085 3.394282 40 H 6.933627 6.173889 5.897972 4.612335 3.394989 41 H 4.460965 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434493 13.670143 13.854999 12.829424 11.508832 33 H 9.625369 10.974688 11.514452 10.804058 9.431879 34 H 8.922478 10.199197 10.576860 9.754729 8.413735 35 H 11.135137 12.155768 12.068023 10.938069 9.798262 36 H 6.238318 7.306447 7.293368 6.203429 4.908005 37 H 2.876397 4.206575 5.251151 5.289072 4.302194 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292281 9.440323 9.551290 8.536412 7.252283 43 H 7.806079 9.058912 9.422072 8.615471 7.289888 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989876 3.570839 0.000000 35 H 13.271843 5.609247 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821173 37 H 6.581518 10.688773 7.349304 6.961829 10.046827 38 H 4.567918 12.460964 9.366737 8.833862 11.410894 39 H 2.664446 14.569347 11.702440 11.008871 13.118446 40 H 2.667201 13.146645 11.418675 10.270983 11.058497 41 H 4.585073 10.736525 8.980984 7.865086 8.942048 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590571 2.205560 0.000000 39 H 8.304420 4.648919 2.447808 0.000000 40 H 6.525627 6.310318 4.944784 4.290253 0.000000 41 H 4.099302 4.782053 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459084 10.369250 8.874984 43 H 3.380085 6.114650 7.755281 9.875818 9.147337 41 42 43 41 H 0.000000 42 H 6.515717 0.000000 43 H 6.776016 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051909780 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 = 2822.8699733046 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000023 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2662. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2145 410. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2662. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1928 1813. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000480 -0.000000122 -0.000000268 2 9 -0.000001639 0.000001446 0.000000645 3 9 0.000000263 -0.000000040 0.000000066 4 8 -0.000001083 0.000000023 -0.000000388 5 1 -0.000001172 0.000000330 -0.000000138 6 7 -0.000001978 -0.000000232 -0.000000934 7 7 -0.000000988 -0.000000356 -0.000000671 8 7 -0.000001126 -0.000000421 -0.000000781 9 7 0.000000577 -0.000000141 0.000000089 10 7 0.000003107 -0.000000317 0.000000850 11 6 -0.000001609 -0.000000248 -0.000000781 12 6 -0.000001679 -0.000000363 -0.000000910 13 6 -0.000000628 -0.000000517 -0.000000669 14 6 -0.000000610 -0.000000051 -0.000000285 15 6 -0.000000623 0.000000332 0.000000083 16 6 -0.000001108 0.000000738 0.000000234 17 6 -0.000001146 0.000001123 0.000000527 18 6 -0.000000701 0.000001094 0.000000691 19 6 -0.000000245 0.000000743 0.000000511 20 6 -0.000000197 0.000000332 0.000000246 21 6 -0.000000043 -0.000000096 -0.000000105 22 6 0.000000014 -0.000000129 -0.000000086 23 6 -0.000000016 -0.000000178 -0.000000157 24 6 0.000000587 -0.000000175 0.000000054 25 6 0.000001096 -0.000000207 0.000000218 26 6 0.000001111 -0.000000273 0.000000176 27 6 0.000001621 -0.000000309 0.000000332 28 6 0.000002140 -0.000000264 0.000000556 29 6 0.000002143 -0.000000195 0.000000598 30 6 0.000001621 -0.000000173 0.000000430 31 6 0.000002669 -0.000000283 0.000000737 32 1 -0.000001663 -0.000000164 -0.000000742 33 1 -0.000001852 -0.000000395 -0.000001012 34 1 -0.000001492 0.000000744 0.000000095 35 1 -0.000000710 0.000001419 0.000000961 36 1 0.000000350 -0.000000126 0.000000021 37 1 -0.000000114 -0.000000182 -0.000000206 38 1 0.000000713 -0.000000294 0.000000008 39 1 0.000001631 -0.000000346 0.000000298 40 1 0.000002535 -0.000000172 0.000000769 41 1 0.000001613 -0.000000127 0.000000478 42 1 -0.000000226 -0.000000633 -0.000000624 43 1 -0.000000664 -0.000000793 -0.000000917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000035 RMS 0.000000009 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= -1.41D-11 DEPred=-1.67D-12 R= 8.43D+00 Trust test= 8.43D+00 RLast= 5.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.78385802D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 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2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 -0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 -0.00000 0.00000 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-3.10149 0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07504 -0.00000 0.00000 -0.00002 -0.00002 -3.07507 D80 0.06710 -0.00000 0.00000 -0.00002 -0.00002 0.06707 D81 0.07814 -0.00000 0.00000 -0.00002 -0.00002 0.07812 D82 -3.06290 -0.00000 0.00000 -0.00002 -0.00002 -3.06293 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.477111D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233484 5.334818 7.763217 2 9 0 -0.209881 7.357445 1.458848 3 9 0 3.035382 10.100013 4.839441 4 8 0 2.786684 5.893094 5.091417 5 1 0 1.841224 5.708166 5.039602 6 7 0 4.846991 6.242495 1.499958 7 7 0 4.806159 8.242556 2.548194 8 7 0 4.711676 7.233166 3.441761 9 7 0 1.918374 7.707936 8.768187 10 7 0 -0.159769 9.190524 15.909505 11 6 0 4.889049 7.595872 1.403997 12 6 0 4.725135 6.052926 2.797279 13 6 0 4.466993 7.506996 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077011 8.054423 4.163793 16 6 0 1.283489 7.344921 3.263292 17 6 0 0.549883 8.050011 2.326601 18 6 0 0.525038 9.443450 2.307307 19 6 0 1.348608 10.127431 3.174046 20 6 0 2.124184 9.440046 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252299 7.097362 7.625953 23 6 0 1.777289 5.495467 9.377439 24 6 0 1.657976 6.836584 9.749517 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068355 6.441362 12.147558 27 6 0 0.700269 6.918350 13.391483 28 6 0 0.530012 8.292025 13.583791 29 6 0 0.732291 9.179790 12.523078 30 6 0 1.099832 8.692675 11.283598 31 6 0 0.149369 8.788417 14.867562 32 1 0 4.989777 8.118164 0.467341 33 1 0 4.646983 5.111132 3.311737 34 1 0 1.269199 6.266396 3.229063 35 1 0 -0.182945 9.937119 1.649701 36 1 0 2.643800 8.886338 6.628800 37 1 0 1.608250 4.622605 9.985546 38 1 0 1.201681 5.377078 12.017775 39 1 0 0.545638 6.235928 14.214079 40 1 0 0.599960 10.240738 12.676285 41 1 0 1.258126 9.368511 10.456548 42 1 0 4.749546 8.536207 5.018569 43 1 0 5.061620 6.838380 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414288 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331055 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191211 4.231711 10 N 9.325028 14.566544 11.557789 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054426 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803778 8.406158 7.283019 7.187345 27 C 6.044477 11.975348 9.418766 8.619476 8.515881 28 C 6.747294 12.183396 9.274123 9.108669 9.022126 29 C 6.300292 11.252814 8.073990 8.381676 8.323720 30 C 4.995343 10.001195 6.874162 7.001872 6.960204 31 C 8.169614 13.489639 10.517250 10.531444 10.437390 32 H 8.280940 5.347731 5.182918 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348769 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835373 8.786186 7.124110 7.015236 39 H 6.728629 12.826712 10.440968 9.400148 9.280523 40 H 7.132650 11.610346 8.207753 9.011880 8.966821 41 H 4.947326 9.335847 5.936802 6.572643 6.563645 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033138 0.000000 10 N 15.536846 14.285788 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434648 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594225 13.649163 18 C 5.438493 4.452883 4.868293 6.833473 13.621774 19 C 5.489442 3.987368 4.445072 6.121519 12.858651 20 C 4.917706 3.302698 3.456259 5.022378 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877873 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299957 10.457689 9.470567 3.707681 4.818551 27 C 12.611917 11.669995 10.732542 4.845833 3.498982 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127145 10.815411 10.104215 4.203850 3.501967 30 C 10.759377 9.499829 8.756140 2.822590 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313437 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242829 5.345090 5.871980 7.749686 14.279354 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686682 38 H 11.165201 10.529777 9.450564 4.062804 5.616180 39 H 13.422018 12.580599 11.592808 5.805942 3.478751 40 H 12.606883 11.147335 10.546475 4.840097 3.483368 41 H 10.142605 8.740616 8.105180 2.458455 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461008 10.047420 8.136064 7.274068 8.207305 27 C 12.716318 11.365987 9.369627 8.529811 9.398742 28 C 12.955046 11.788191 9.628093 8.811058 9.549138 29 C 11.975867 10.968649 8.711506 7.909243 8.541217 30 C 10.638029 9.598370 7.372891 6.539486 7.214837 31 C 14.323209 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075988 2.843494 3.317129 3.999215 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964419 6.560900 5.662737 6.774210 38 H 11.453036 9.893890 8.174727 7.318420 8.343826 39 H 13.594590 12.159153 10.247223 9.414888 10.327647 40 H 12.347311 11.495634 9.162497 8.401534 8.912025 41 H 9.913351 9.037569 6.737309 5.927984 6.480445 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516883 7.602629 7.966542 7.359497 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384471 26 C 8.932686 9.965327 10.302342 9.705130 8.691417 27 C 10.153934 11.123618 11.369511 10.729145 9.772011 28 C 10.391219 11.259808 11.335117 10.601962 9.725825 29 C 9.455909 10.260498 10.221274 9.417126 8.582262 30 C 8.134831 8.996846 9.025954 8.239250 7.335583 31 C 11.748574 12.569063 12.582932 11.830868 11.007345 32 H 4.706572 4.813954 5.007570 4.962008 4.780688 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259832 8.457345 9.130676 8.761680 7.655359 38 H 8.973298 10.074138 10.549238 10.039869 8.983861 39 H 11.031502 12.025101 12.331254 11.733323 10.765464 40 H 9.872052 10.579119 10.399855 9.532358 8.788153 41 H 7.472516 8.266564 8.182491 7.322497 6.456854 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719848 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092271 4.153501 3.783455 2.471842 1.397876 31 C 8.775263 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753985 34 H 3.869497 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126265 8.866190 9.894421 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192242 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640085 3.394282 40 H 6.933624 6.173888 5.897974 4.612335 3.394989 41 H 4.460962 3.762813 4.053946 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482146 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434495 13.670145 13.854998 12.829420 11.508829 33 H 9.625374 10.974692 11.514453 10.804055 9.431877 34 H 8.922472 10.199191 10.576859 9.754735 8.413741 35 H 11.135127 12.155759 12.068021 10.938077 9.798271 36 H 6.238319 7.306447 7.293367 6.203426 4.908002 37 H 2.876397 4.206576 5.251153 5.289075 4.302196 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292288 9.440329 9.551289 8.536405 7.252275 43 H 7.806088 9.058920 9.422073 8.615463 7.289879 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961156 4.989876 3.570840 0.000000 35 H 13.271842 5.609245 7.027141 4.251742 0.000000 36 H 8.608657 6.637565 5.409976 4.506865 5.821173 37 H 6.581520 10.688773 7.349305 6.961829 10.046827 38 H 4.567918 12.460969 9.366747 8.833850 11.410877 39 H 2.664446 14.569351 11.702447 11.008862 13.118431 40 H 2.667201 13.146639 11.418670 10.270992 11.058511 41 H 4.585073 10.736519 8.980977 7.865098 8.942066 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590574 2.205558 0.000000 39 H 8.304422 4.648919 2.447808 0.000000 40 H 6.525623 6.310321 4.944784 4.290253 0.000000 41 H 4.099297 4.782056 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459098 10.369259 8.874971 43 H 3.380085 6.114650 7.755299 9.875830 9.147324 41 42 43 41 H 0.000000 42 H 6.515701 0.000000 43 H 6.776000 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9052047670 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 = 2822.8699870931 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000021 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2687. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2296 1626. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1691 219. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 Conv=0.35D-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 -0.000000536 -0.000000132 -0.000000316 2 9 -0.000001629 0.000001460 0.000000654 3 9 0.000000231 -0.000000042 0.000000044 4 8 -0.000001088 0.000000001 -0.000000379 5 1 -0.000001152 0.000000338 -0.000000134 6 7 -0.000002010 -0.000000249 -0.000000924 7 7 -0.000001064 -0.000000351 -0.000000680 8 7 -0.000001094 -0.000000440 -0.000000761 9 7 0.000000564 -0.000000146 0.000000082 10 7 0.000003103 -0.000000311 0.000000864 11 6 -0.000001534 -0.000000239 -0.000000774 12 6 -0.000001695 -0.000000352 -0.000000926 13 6 -0.000000613 -0.000000518 -0.000000667 14 6 -0.000000580 -0.000000076 -0.000000254 15 6 -0.000000634 0.000000391 0.000000080 16 6 -0.000001138 0.000000732 0.000000210 17 6 -0.000001164 0.000001064 0.000000505 18 6 -0.000000690 0.000001115 0.000000694 19 6 -0.000000194 0.000000708 0.000000569 20 6 -0.000000193 0.000000385 0.000000226 21 6 -0.000000038 -0.000000114 -0.000000105 22 6 0.000000065 -0.000000104 -0.000000084 23 6 0.000000026 -0.000000160 -0.000000131 24 6 0.000000534 -0.000000175 0.000000053 25 6 0.000001106 -0.000000208 0.000000226 26 6 0.000001115 -0.000000264 0.000000170 27 6 0.000001634 -0.000000286 0.000000340 28 6 0.000002141 -0.000000262 0.000000547 29 6 0.000002126 -0.000000208 0.000000603 30 6 0.000001615 -0.000000177 0.000000444 31 6 0.000002676 -0.000000298 0.000000708 32 1 -0.000001663 -0.000000163 -0.000000744 33 1 -0.000001858 -0.000000392 -0.000001007 34 1 -0.000001493 0.000000745 0.000000096 35 1 -0.000000726 0.000001423 0.000000948 36 1 0.000000356 -0.000000126 0.000000019 37 1 -0.000000111 -0.000000191 -0.000000196 38 1 0.000000726 -0.000000300 0.000000006 39 1 0.000001637 -0.000000344 0.000000298 40 1 0.000002529 -0.000000180 0.000000767 41 1 0.000001602 -0.000000128 0.000000471 42 1 -0.000000221 -0.000000636 -0.000000624 43 1 -0.000000669 -0.000000789 -0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000033 RMS 0.000000009 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= 1.36D-11 DEPred=-1.48D-12 R=-9.24D+00 Trust test=-9.24D+00 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.63442420D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10601 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 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-3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97014 0.00000 0.00000 -0.00000 -0.00000 -1.97014 D48 1.19028 0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21914 0.00000 0.00000 -0.00000 -0.00000 2.21914 D50 -0.90362 0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D54 3.04243 0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 -0.00000 0.00000 -0.00000 -0.00000 0.04918 D56 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 -0.00000 -0.00000 -3.00153 D58 0.08644 -0.00000 0.00000 -0.00000 -0.00000 0.08644 D59 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 0.00000 0.00000 0.06371 D62 -3.13765 0.00000 0.00000 0.00000 0.00000 -3.13765 D63 -3.10149 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0.00002 0.07814 D82 -3.06293 0.00000 0.00000 0.00002 0.00002 -3.06290 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.357938D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233476 5.334818 7.763215 2 9 0 -0.209881 7.357456 1.458846 3 9 0 3.035390 10.100013 4.839443 4 8 0 2.786679 5.893094 5.091417 5 1 0 1.841219 5.708168 5.039601 6 7 0 4.846988 6.242490 1.499958 7 7 0 4.806162 8.242551 2.548195 8 7 0 4.711675 7.233161 3.441762 9 7 0 1.918374 7.707937 8.768186 10 7 0 -0.159768 9.190522 15.909506 11 6 0 4.889051 7.595867 1.403998 12 6 0 4.725131 6.052921 2.797279 13 6 0 4.466993 7.506991 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077013 8.054426 4.163793 16 6 0 1.283489 7.344926 3.263291 17 6 0 0.549885 8.050019 2.326601 18 6 0 0.525044 9.443458 2.307308 19 6 0 1.348616 10.127436 3.174047 20 6 0 2.124190 9.440049 4.058440 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252296 7.097362 7.625953 23 6 0 1.777283 5.495467 9.377438 24 6 0 1.657974 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068378 6.441364 12.147563 27 6 0 0.700293 6.918351 13.391489 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732267 9.179788 12.523073 30 6 0 1.099808 8.692673 11.283592 31 6 0 0.149370 8.788416 14.867562 32 1 0 4.989782 8.118159 0.467342 33 1 0 4.646975 5.111127 3.311737 34 1 0 1.269195 6.266402 3.229062 35 1 0 -0.182937 9.937129 1.649701 36 1 0 2.643803 8.886338 6.628801 37 1 0 1.608240 4.622606 9.985544 38 1 0 1.201724 5.377082 12.017785 39 1 0 0.545681 6.235930 14.214090 40 1 0 0.599918 10.240734 12.676275 41 1 0 1.258084 9.368508 10.456537 42 1 0 4.749549 8.536201 5.018570 43 1 0 5.061618 6.838373 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325027 14.566545 11.557790 11.686986 11.588166 11 C 7.252866 5.104797 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305836 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054426 4.884879 4.846670 25 C 3.984066 9.734891 7.056298 6.340606 6.278204 26 C 4.669519 10.803788 8.406157 7.283019 7.187349 27 C 6.044477 11.975358 9.418766 8.619476 8.515885 28 C 6.747293 12.183397 9.274124 9.108668 9.022126 29 C 6.300291 11.252806 8.073993 8.381675 8.323717 30 C 4.995343 10.001186 6.874165 7.001872 6.960200 31 C 8.169614 13.489639 10.517252 10.531444 10.437390 32 H 8.280940 5.347732 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378089 10.835391 8.786183 7.124109 7.015243 39 H 6.728628 12.826727 10.440967 9.400147 9.280528 40 H 7.132649 11.610331 8.207757 9.011880 8.966816 41 H 4.947326 9.335829 5.936806 6.572643 6.563638 42 H 4.910454 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033138 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343739 2.455072 3.765452 11.340336 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704905 3.434648 5.553263 12.861414 17 C 4.734511 4.266388 4.385355 6.594225 13.649164 18 C 5.438493 4.452884 4.868293 6.833473 13.621775 19 C 5.489443 3.987368 4.445072 6.121519 12.858653 20 C 4.917707 3.302698 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019270 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299953 10.457685 9.470562 3.707680 4.818551 27 C 12.611914 11.669991 10.732538 4.845833 3.498982 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127147 10.815416 10.104220 4.203851 3.501967 30 C 10.759379 9.499833 8.756144 2.822591 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242830 5.345091 5.871980 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686680 38 H 11.165195 10.529769 9.450554 4.062803 5.616180 39 H 13.422013 12.580593 11.592801 5.805941 3.478751 40 H 12.606888 11.147342 10.546482 4.840098 3.483368 41 H 10.142610 8.740625 8.105189 2.458457 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652162 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702326 4.777898 5.732281 25 C 10.334507 9.063664 7.020493 6.142932 7.002075 26 C 11.461005 10.047415 8.136058 7.274067 8.207308 27 C 12.716315 11.365983 9.369622 8.529810 9.398745 28 C 12.955046 11.788191 9.628093 8.811059 9.549138 29 C 11.975871 10.968652 8.711512 7.909244 8.541215 30 C 10.638032 9.598373 7.372897 6.539487 7.214834 31 C 14.323209 13.195161 10.999329 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656445 7.964418 6.560900 5.662737 6.774210 38 H 11.453029 9.893882 8.174716 7.318417 8.343830 39 H 13.594585 12.159147 10.247215 9.414887 10.327651 40 H 12.347317 11.495640 9.162506 8.401536 8.912021 41 H 9.913357 9.037576 6.737320 5.927986 6.480439 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966542 7.359498 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384471 26 C 8.932692 9.965336 10.302350 9.705136 8.691420 27 C 10.153939 11.123626 11.369519 10.729150 9.772014 28 C 10.391219 11.259809 11.335118 10.601963 9.725826 29 C 9.455904 10.260491 10.221268 9.417123 8.582261 30 C 8.134825 8.996839 9.025947 8.239245 7.335581 31 C 11.748574 12.569064 12.582933 11.830869 11.007346 32 H 4.706573 4.813956 5.007572 4.962009 4.780689 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973308 10.074152 10.549251 10.039878 8.983865 39 H 11.031510 12.025113 12.331266 11.733331 10.765468 40 H 9.872044 10.579107 10.399844 9.532352 8.788151 41 H 7.472504 8.266549 8.182476 7.322488 6.456850 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011413 4.719848 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454688 5.534327 4.955936 3.747019 2.414340 30 C 5.092272 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753984 34 H 3.869497 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192239 4.832314 2.704944 2.735572 2.158525 39 H 8.138343 6.859894 5.045625 4.640085 3.394282 40 H 6.933627 6.173889 5.897972 4.612335 3.394989 41 H 4.460965 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434493 13.670143 13.854999 12.829424 11.508832 33 H 9.625369 10.974688 11.514452 10.804057 9.431879 34 H 8.922478 10.199197 10.576860 9.754729 8.413735 35 H 11.135137 12.155768 12.068023 10.938070 9.798263 36 H 6.238318 7.306447 7.293368 6.203429 4.908005 37 H 2.876397 4.206575 5.251151 5.289073 4.302194 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292281 9.440323 9.551290 8.536412 7.252282 43 H 7.806079 9.058912 9.422073 8.615470 7.289887 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989876 3.570839 0.000000 35 H 13.271843 5.609247 7.027141 4.251742 0.000000 36 H 8.608657 6.637566 5.409975 4.506865 5.821173 37 H 6.581518 10.688773 7.349304 6.961829 10.046827 38 H 4.567918 12.460964 9.366738 8.833861 11.410893 39 H 2.664446 14.569347 11.702440 11.008871 13.118445 40 H 2.667201 13.146645 11.418675 10.270983 11.058498 41 H 4.585073 10.736525 8.980983 7.865087 8.942048 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590571 2.205560 0.000000 39 H 8.304420 4.648919 2.447808 0.000000 40 H 6.525627 6.310318 4.944784 4.290253 0.000000 41 H 4.099302 4.782053 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459085 10.369250 8.874984 43 H 3.380085 6.114650 7.755282 9.875818 9.147336 41 42 43 41 H 0.000000 42 H 6.515716 0.000000 43 H 6.776016 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051920813 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 = 2822.8699744078 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000020 0.000011 -0.000006 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1218 919. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3419 2624. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 Conv=0.25D-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 -0.000000483 -0.000000123 -0.000000271 2 9 -0.000001638 0.000001447 0.000000646 3 9 0.000000263 -0.000000039 0.000000066 4 8 -0.000001083 0.000000023 -0.000000388 5 1 -0.000001171 0.000000330 -0.000000138 6 7 -0.000001979 -0.000000233 -0.000000934 7 7 -0.000000992 -0.000000357 -0.000000672 8 7 -0.000001124 -0.000000422 -0.000000779 9 7 0.000000577 -0.000000141 0.000000087 10 7 0.000003107 -0.000000317 0.000000851 11 6 -0.000001605 -0.000000248 -0.000000781 12 6 -0.000001680 -0.000000362 -0.000000910 13 6 -0.000000628 -0.000000517 -0.000000669 14 6 -0.000000609 -0.000000051 -0.000000284 15 6 -0.000000624 0.000000333 0.000000083 16 6 -0.000001109 0.000000739 0.000000233 17 6 -0.000001146 0.000001122 0.000000527 18 6 -0.000000700 0.000001094 0.000000691 19 6 -0.000000243 0.000000742 0.000000512 20 6 -0.000000198 0.000000333 0.000000245 21 6 -0.000000043 -0.000000097 -0.000000105 22 6 0.000000017 -0.000000128 -0.000000086 23 6 -0.000000014 -0.000000179 -0.000000156 24 6 0.000000584 -0.000000175 0.000000054 25 6 0.000001097 -0.000000207 0.000000219 26 6 0.000001111 -0.000000273 0.000000177 27 6 0.000001621 -0.000000307 0.000000333 28 6 0.000002140 -0.000000264 0.000000556 29 6 0.000002142 -0.000000196 0.000000599 30 6 0.000001620 -0.000000173 0.000000431 31 6 0.000002670 -0.000000284 0.000000734 32 1 -0.000001663 -0.000000164 -0.000000742 33 1 -0.000001852 -0.000000395 -0.000001012 34 1 -0.000001492 0.000000744 0.000000095 35 1 -0.000000710 0.000001419 0.000000960 36 1 0.000000350 -0.000000126 0.000000021 37 1 -0.000000113 -0.000000183 -0.000000205 38 1 0.000000714 -0.000000295 0.000000008 39 1 0.000001631 -0.000000345 0.000000298 40 1 0.000002535 -0.000000173 0.000000769 41 1 0.000001612 -0.000000127 0.000000477 42 1 -0.000000226 -0.000000633 -0.000000624 43 1 -0.000000665 -0.000000793 -0.000000917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000032 RMS 0.000000009 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= 3.05D-11 DEPred=-1.36D-12 R=-2.24D+01 Trust test=-2.24D+01 RLast= 4.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.47398786D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 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2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 -0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 -0.00000 0.00000 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-3.10149 0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07504 -0.00000 0.00000 -0.00002 -0.00002 -3.07507 D80 0.06710 -0.00000 0.00000 -0.00002 -0.00002 0.06708 D81 0.07814 -0.00000 0.00000 -0.00002 -0.00002 0.07812 D82 -3.06290 -0.00000 0.00000 -0.00002 -0.00002 -3.06292 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.216083D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233484 5.334818 7.763217 2 9 0 -0.209881 7.357446 1.458847 3 9 0 3.035383 10.100013 4.839441 4 8 0 2.786683 5.893094 5.091417 5 1 0 1.841224 5.708166 5.039602 6 7 0 4.846990 6.242495 1.499958 7 7 0 4.806159 8.242556 2.548194 8 7 0 4.711676 7.233166 3.441761 9 7 0 1.918374 7.707936 8.768187 10 7 0 -0.159769 9.190524 15.909505 11 6 0 4.889049 7.595872 1.403997 12 6 0 4.725135 6.052926 2.797279 13 6 0 4.466993 7.506995 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077011 8.054423 4.163793 16 6 0 1.283489 7.344921 3.263292 17 6 0 0.549883 8.050011 2.326601 18 6 0 0.525038 9.443450 2.307307 19 6 0 1.348608 10.127431 3.174047 20 6 0 2.124184 9.440046 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252299 7.097362 7.625953 23 6 0 1.777289 5.495467 9.377439 24 6 0 1.657976 6.836584 9.749517 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068356 6.441362 12.147558 27 6 0 0.700270 6.918350 13.391483 28 6 0 0.530012 8.292025 13.583791 29 6 0 0.732290 9.179790 12.523078 30 6 0 1.099831 8.692675 11.283597 31 6 0 0.149369 8.788417 14.867562 32 1 0 4.989778 8.118164 0.467342 33 1 0 4.646982 5.111131 3.311737 34 1 0 1.269198 6.266397 3.229063 35 1 0 -0.182945 9.937119 1.649701 36 1 0 2.643800 8.886338 6.628800 37 1 0 1.608250 4.622605 9.985546 38 1 0 1.201683 5.377079 12.017776 39 1 0 0.545640 6.235928 14.214080 40 1 0 0.599958 10.240738 12.676285 41 1 0 1.258124 9.368511 10.456547 42 1 0 4.749547 8.536206 5.018569 43 1 0 5.061620 6.838380 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414288 4.155181 4.674315 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331055 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191211 4.231711 10 N 9.325028 14.566544 11.557789 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054426 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803779 8.406158 7.283019 7.187346 27 C 6.044477 11.975349 9.418766 8.619476 8.515882 28 C 6.747294 12.183396 9.274123 9.108668 9.022126 29 C 6.300292 11.252814 8.073990 8.381675 8.323720 30 C 4.995343 10.001194 6.874162 7.001872 6.960203 31 C 8.169614 13.489639 10.517250 10.531444 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348769 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835374 8.786185 7.124110 7.015236 39 H 6.728629 12.826713 10.440968 9.400148 9.280523 40 H 7.132650 11.610345 8.207753 9.011880 8.966820 41 H 4.947326 9.335846 5.936802 6.572643 6.563644 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033138 0.000000 10 N 15.536846 14.285788 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434648 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594225 13.649163 18 C 5.438493 4.452883 4.868293 6.833473 13.621774 19 C 5.489442 3.987368 4.445072 6.121519 12.858651 20 C 4.917706 3.302698 3.456259 5.022378 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877873 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299957 10.457689 9.470567 3.707680 4.818551 27 C 12.611917 11.669994 10.732542 4.845833 3.498982 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127145 10.815412 10.104216 4.203851 3.501967 30 C 10.759377 9.499829 8.756140 2.822590 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313437 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242829 5.345090 5.871980 7.749686 14.279354 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686681 38 H 11.165201 10.529776 9.450563 4.062804 5.616180 39 H 13.422017 12.580599 11.592807 5.805942 3.478751 40 H 12.606884 11.147335 10.546475 4.840097 3.483368 41 H 10.142605 8.740617 8.105180 2.458455 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461008 10.047419 8.136064 7.274068 8.207306 27 C 12.716318 11.365987 9.369627 8.529811 9.398742 28 C 12.955046 11.788191 9.628093 8.811058 9.549138 29 C 11.975868 10.968649 8.711507 7.909243 8.541216 30 C 10.638029 9.598370 7.372891 6.539486 7.214837 31 C 14.323209 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075988 2.843494 3.317129 3.999215 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964419 6.560900 5.662737 6.774210 38 H 11.453035 9.893889 8.174727 7.318419 8.343826 39 H 13.594590 12.159153 10.247223 9.414888 10.327647 40 H 12.347311 11.495634 9.162497 8.401534 8.912024 41 H 9.913351 9.037569 6.737309 5.927984 6.480445 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516883 7.602629 7.966542 7.359497 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384471 26 C 8.932686 9.965328 10.302343 9.705130 8.691417 27 C 10.153934 11.123619 11.369512 10.729145 9.772011 28 C 10.391219 11.259808 11.335117 10.601962 9.725825 29 C 9.455908 10.260497 10.221274 9.417126 8.582262 30 C 8.134831 8.996846 9.025953 8.239249 7.335583 31 C 11.748574 12.569063 12.582932 11.830868 11.007345 32 H 4.706572 4.813955 5.007570 4.962008 4.780688 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259832 8.457345 9.130676 8.761680 7.655359 38 H 8.973299 10.074139 10.549238 10.039870 8.983861 39 H 11.031502 12.025101 12.331255 11.733324 10.765464 40 H 9.872052 10.579118 10.399854 9.532358 8.788153 41 H 7.472515 8.266563 8.182490 7.322497 6.456854 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719848 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092271 4.153501 3.783455 2.471842 1.397876 31 C 8.775263 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753985 34 H 3.869497 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126265 8.866190 9.894421 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192242 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640085 3.394282 40 H 6.933624 6.173888 5.897973 4.612335 3.394989 41 H 4.460962 3.762814 4.053946 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434495 13.670145 13.854998 12.829421 11.508829 33 H 9.625374 10.974692 11.514453 10.804055 9.431877 34 H 8.922472 10.199192 10.576859 9.754734 8.413741 35 H 11.135128 12.155759 12.068021 10.938077 9.798271 36 H 6.238319 7.306447 7.293367 6.203426 4.908002 37 H 2.876397 4.206576 5.251153 5.289075 4.302196 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292287 9.440328 9.551289 8.536405 7.252275 43 H 7.806088 9.058920 9.422073 8.615464 7.289880 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961156 4.989876 3.570840 0.000000 35 H 13.271842 5.609245 7.027141 4.251742 0.000000 36 H 8.608657 6.637565 5.409976 4.506865 5.821173 37 H 6.581520 10.688773 7.349305 6.961829 10.046827 38 H 4.567918 12.460969 9.366746 8.833851 11.410878 39 H 2.664446 14.569351 11.702446 11.008863 13.118432 40 H 2.667201 13.146640 11.418670 10.270991 11.058511 41 H 4.585073 10.736519 8.980978 7.865098 8.942065 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590574 2.205558 0.000000 39 H 8.304421 4.648919 2.447808 0.000000 40 H 6.525623 6.310320 4.944784 4.290253 0.000000 41 H 4.099297 4.782055 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459097 10.369259 8.874972 43 H 3.380085 6.114650 7.755298 9.875830 9.147324 41 42 43 41 H 0.000000 42 H 6.515702 0.000000 43 H 6.776001 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9052038685 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 = 2822.8699861947 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000019 -0.000011 0.000006 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1135. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2055 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1135. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2621 607. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 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 -0.000000534 -0.000000131 -0.000000314 2 9 -0.000001630 0.000001459 0.000000654 3 9 0.000000232 -0.000000043 0.000000044 4 8 -0.000001088 0.000000002 -0.000000379 5 1 -0.000001153 0.000000338 -0.000000134 6 7 -0.000002009 -0.000000248 -0.000000925 7 7 -0.000001060 -0.000000351 -0.000000679 8 7 -0.000001095 -0.000000440 -0.000000762 9 7 0.000000564 -0.000000146 0.000000083 10 7 0.000003103 -0.000000312 0.000000864 11 6 -0.000001537 -0.000000239 -0.000000774 12 6 -0.000001694 -0.000000353 -0.000000925 13 6 -0.000000614 -0.000000518 -0.000000667 14 6 -0.000000582 -0.000000075 -0.000000256 15 6 -0.000000633 0.000000389 0.000000080 16 6 -0.000001136 0.000000732 0.000000211 17 6 -0.000001164 0.000001066 0.000000506 18 6 -0.000000690 0.000001115 0.000000693 19 6 -0.000000195 0.000000709 0.000000567 20 6 -0.000000193 0.000000384 0.000000227 21 6 -0.000000038 -0.000000113 -0.000000105 22 6 0.000000063 -0.000000106 -0.000000084 23 6 0.000000024 -0.000000161 -0.000000132 24 6 0.000000537 -0.000000176 0.000000053 25 6 0.000001106 -0.000000208 0.000000226 26 6 0.000001115 -0.000000264 0.000000170 27 6 0.000001633 -0.000000288 0.000000340 28 6 0.000002141 -0.000000262 0.000000547 29 6 0.000002127 -0.000000207 0.000000602 30 6 0.000001615 -0.000000177 0.000000443 31 6 0.000002676 -0.000000297 0.000000710 32 1 -0.000001663 -0.000000163 -0.000000744 33 1 -0.000001857 -0.000000392 -0.000001007 34 1 -0.000001493 0.000000745 0.000000096 35 1 -0.000000725 0.000001423 0.000000949 36 1 0.000000356 -0.000000126 0.000000019 37 1 -0.000000111 -0.000000191 -0.000000197 38 1 0.000000726 -0.000000300 0.000000006 39 1 0.000001637 -0.000000344 0.000000299 40 1 0.000002530 -0.000000180 0.000000767 41 1 0.000001602 -0.000000128 0.000000471 42 1 -0.000000222 -0.000000636 -0.000000624 43 1 -0.000000669 -0.000000789 -0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000031 RMS 0.000000008 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= 6.37D-12 DEPred=-1.22D-12 R=-5.24D+00 Trust test=-5.24D+00 RLast= 4.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.35505960D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23219 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10601 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 -0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 -0.00000 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-3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97014 0.00000 0.00000 -0.00000 -0.00000 -1.97014 D48 1.19028 0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21914 0.00000 0.00000 -0.00000 -0.00000 2.21914 D50 -0.90362 0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D54 3.04243 0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 -0.00000 0.00000 -0.00000 -0.00000 0.04918 D56 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 -0.00000 -0.00000 -3.00153 D58 0.08644 -0.00000 0.00000 -0.00000 -0.00000 0.08644 D59 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 0.00000 0.00000 0.06371 D62 -3.13765 0.00000 0.00000 0.00000 0.00000 -3.13765 D63 -3.10149 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0.00002 0.07814 D82 -3.06292 0.00000 0.00000 0.00002 0.00002 -3.06290 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.121526D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233477 5.334818 7.763215 2 9 0 -0.209881 7.357456 1.458846 3 9 0 3.035390 10.100013 4.839443 4 8 0 2.786679 5.893094 5.091417 5 1 0 1.841219 5.708168 5.039601 6 7 0 4.846988 6.242490 1.499958 7 7 0 4.806162 8.242551 2.548195 8 7 0 4.711675 7.233161 3.441761 9 7 0 1.918374 7.707937 8.768186 10 7 0 -0.159768 9.190523 15.909506 11 6 0 4.889051 7.595867 1.403998 12 6 0 4.725131 6.052921 2.797279 13 6 0 4.466993 7.506991 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077013 8.054426 4.163793 16 6 0 1.283489 7.344926 3.263291 17 6 0 0.549885 8.050019 2.326601 18 6 0 0.525044 9.443458 2.307308 19 6 0 1.348616 10.127436 3.174047 20 6 0 2.124189 9.440049 4.058440 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252296 7.097362 7.625953 23 6 0 1.777283 5.495467 9.377438 24 6 0 1.657974 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068377 6.441363 12.147563 27 6 0 0.700292 6.918351 13.391489 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732268 9.179788 12.523073 30 6 0 1.099809 8.692673 11.283592 31 6 0 0.149370 8.788416 14.867562 32 1 0 4.989782 8.118159 0.467342 33 1 0 4.646976 5.111127 3.311737 34 1 0 1.269195 6.266402 3.229062 35 1 0 -0.182937 9.937129 1.649701 36 1 0 2.643803 8.886338 6.628801 37 1 0 1.608240 4.622606 9.985544 38 1 0 1.201722 5.377082 12.017785 39 1 0 0.545679 6.235930 14.214089 40 1 0 0.599920 10.240734 12.676276 41 1 0 1.258085 9.368509 10.456538 42 1 0 4.749549 8.536201 5.018570 43 1 0 5.061618 6.838373 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325027 14.566545 11.557790 11.686986 11.588166 11 C 7.252866 5.104797 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305836 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054426 4.884879 4.846670 25 C 3.984066 9.734891 7.056298 6.340606 6.278204 26 C 4.669519 10.803788 8.406157 7.283019 7.187349 27 C 6.044477 11.975357 9.418766 8.619476 8.515885 28 C 6.747293 12.183396 9.274124 9.108668 9.022126 29 C 6.300291 11.252806 8.073993 8.381675 8.323717 30 C 4.995343 10.001186 6.874165 7.001872 6.960200 31 C 8.169614 13.489639 10.517252 10.531444 10.437390 32 H 8.280940 5.347732 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378089 10.835391 8.786183 7.124109 7.015243 39 H 6.728628 12.826726 10.440967 9.400147 9.280528 40 H 7.132649 11.610331 8.207757 9.011880 8.966816 41 H 4.947326 9.335829 5.936806 6.572643 6.563638 42 H 4.910454 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033138 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343739 2.455072 3.765452 11.340336 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704905 3.434648 5.553263 12.861414 17 C 4.734511 4.266388 4.385355 6.594225 13.649164 18 C 5.438493 4.452884 4.868293 6.833473 13.621775 19 C 5.489443 3.987368 4.445072 6.121519 12.858653 20 C 4.917707 3.302698 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019270 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299954 10.457686 9.470562 3.707680 4.818551 27 C 12.611914 11.669992 10.732538 4.845833 3.498982 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127147 10.815416 10.104220 4.203851 3.501967 30 C 10.759379 9.499833 8.756144 2.822591 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242830 5.345091 5.871980 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686680 38 H 11.165195 10.529769 9.450555 4.062803 5.616180 39 H 13.422013 12.580594 11.592801 5.805941 3.478751 40 H 12.606888 11.147342 10.546482 4.840098 3.483368 41 H 10.142610 8.740624 8.105188 2.458457 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652162 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461005 10.047415 8.136059 7.274067 8.207308 27 C 12.716315 11.365984 9.369623 8.529810 9.398745 28 C 12.955046 11.788191 9.628093 8.811059 9.549138 29 C 11.975871 10.968652 8.711512 7.909244 8.541215 30 C 10.638032 9.598373 7.372897 6.539487 7.214834 31 C 14.323209 13.195161 10.999329 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656445 7.964418 6.560900 5.662737 6.774210 38 H 11.453029 9.893882 8.174716 7.318417 8.343830 39 H 13.594585 12.159147 10.247215 9.414887 10.327651 40 H 12.347316 11.495639 9.162506 8.401536 8.912021 41 H 9.913357 9.037575 6.737320 5.927986 6.480440 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599114 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966542 7.359498 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384471 26 C 8.932692 9.965335 10.302350 9.705135 8.691419 27 C 10.153939 11.123626 11.369519 10.729150 9.772014 28 C 10.391219 11.259809 11.335118 10.601963 9.725826 29 C 9.455904 10.260492 10.221268 9.417123 8.582261 30 C 8.134825 8.996839 9.025947 8.239246 7.335581 31 C 11.748574 12.569064 12.582933 11.830869 11.007346 32 H 4.706573 4.813956 5.007571 4.962009 4.780689 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973308 10.074152 10.549250 10.039877 8.983865 39 H 11.031510 12.025112 12.331266 11.733331 10.765467 40 H 9.872044 10.579107 10.399844 9.532352 8.788151 41 H 7.472505 8.266549 8.182476 7.322488 6.456850 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011413 4.719848 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454688 5.534327 4.955936 3.747019 2.414340 30 C 5.092272 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753984 34 H 3.869497 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192239 4.832314 2.704944 2.735572 2.158525 39 H 8.138343 6.859894 5.045625 4.640085 3.394282 40 H 6.933627 6.173889 5.897972 4.612335 3.394989 41 H 4.460965 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434493 13.670144 13.854999 12.829424 11.508832 33 H 9.625369 10.974688 11.514452 10.804057 9.431879 34 H 8.922477 10.199197 10.576860 9.754730 8.413735 35 H 11.135136 12.155768 12.068023 10.938070 9.798263 36 H 6.238318 7.306447 7.293368 6.203428 4.908005 37 H 2.876397 4.206575 5.251151 5.289073 4.302194 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292281 9.440323 9.551290 8.536412 7.252282 43 H 7.806080 9.058913 9.422073 8.615470 7.289887 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989876 3.570839 0.000000 35 H 13.271843 5.609246 7.027141 4.251742 0.000000 36 H 8.608657 6.637566 5.409975 4.506865 5.821173 37 H 6.581518 10.688773 7.349304 6.961829 10.046827 38 H 4.567918 12.460964 9.366738 8.833861 11.410892 39 H 2.664446 14.569347 11.702440 11.008871 13.118445 40 H 2.667201 13.146645 11.418675 10.270983 11.058498 41 H 4.585073 10.736524 8.980983 7.865087 8.942049 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590571 2.205560 0.000000 39 H 8.304420 4.648919 2.447808 0.000000 40 H 6.525627 6.310318 4.944784 4.290253 0.000000 41 H 4.099302 4.782053 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459086 10.369250 8.874983 43 H 3.380085 6.114650 7.755283 9.875819 9.147336 41 42 43 41 H 0.000000 42 H 6.515716 0.000000 43 H 6.776015 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051928473 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 = 2822.8699751738 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000019 0.000010 -0.000006 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1947. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2088 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1947. Iteration 1 A^-1*A deviation from orthogonality is 3.81D-15 for 1691 219. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 Conv=0.23D-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 -0.000000485 -0.000000123 -0.000000273 2 9 -0.000001638 0.000001447 0.000000646 3 9 0.000000262 -0.000000038 0.000000065 4 8 -0.000001083 0.000000022 -0.000000387 5 1 -0.000001171 0.000000330 -0.000000138 6 7 -0.000001980 -0.000000234 -0.000000934 7 7 -0.000000996 -0.000000357 -0.000000672 8 7 -0.000001122 -0.000000423 -0.000000779 9 7 0.000000576 -0.000000141 0.000000087 10 7 0.000003107 -0.000000317 0.000000851 11 6 -0.000001602 -0.000000247 -0.000000781 12 6 -0.000001681 -0.000000361 -0.000000911 13 6 -0.000000627 -0.000000517 -0.000000668 14 6 -0.000000608 -0.000000051 -0.000000283 15 6 -0.000000625 0.000000335 0.000000083 16 6 -0.000001110 0.000000739 0.000000232 17 6 -0.000001146 0.000001120 0.000000527 18 6 -0.000000700 0.000001094 0.000000692 19 6 -0.000000242 0.000000740 0.000000514 20 6 -0.000000198 0.000000334 0.000000244 21 6 -0.000000043 -0.000000098 -0.000000105 22 6 0.000000019 -0.000000126 -0.000000086 23 6 -0.000000012 -0.000000178 -0.000000155 24 6 0.000000582 -0.000000175 0.000000053 25 6 0.000001097 -0.000000207 0.000000219 26 6 0.000001111 -0.000000272 0.000000177 27 6 0.000001621 -0.000000305 0.000000334 28 6 0.000002140 -0.000000264 0.000000555 29 6 0.000002141 -0.000000197 0.000000600 30 6 0.000001620 -0.000000173 0.000000432 31 6 0.000002670 -0.000000285 0.000000732 32 1 -0.000001663 -0.000000164 -0.000000742 33 1 -0.000001852 -0.000000394 -0.000001012 34 1 -0.000001492 0.000000744 0.000000095 35 1 -0.000000711 0.000001419 0.000000960 36 1 0.000000351 -0.000000126 0.000000021 37 1 -0.000000113 -0.000000184 -0.000000204 38 1 0.000000715 -0.000000295 0.000000008 39 1 0.000001632 -0.000000345 0.000000298 40 1 0.000002535 -0.000000173 0.000000769 41 1 0.000001612 -0.000000127 0.000000477 42 1 -0.000000226 -0.000000633 -0.000000624 43 1 -0.000000665 -0.000000793 -0.000000917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000030 RMS 0.000000008 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= -1.18D-11 DEPred=-1.12D-12 R= 1.05D+01 Trust test= 1.05D+01 RLast= 4.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.23177442D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 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2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 -0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 0.00000 0.00000 -2.93628 D33 -2.99295 -0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 -0.00000 0.00000 0.00000 0.00000 -0.89023 D37 -2.98596 0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 -0.00000 0.00000 -0.00000 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-3.10149 0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07505 -0.00000 0.00000 -0.00002 -0.00002 -3.07506 D80 0.06710 -0.00000 0.00000 -0.00002 -0.00002 0.06708 D81 0.07814 -0.00000 0.00000 -0.00002 -0.00002 0.07812 D82 -3.06290 -0.00000 0.00000 -0.00002 -0.00002 -3.06292 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.014083D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233484 5.334818 7.763217 2 9 0 -0.209881 7.357446 1.458847 3 9 0 3.035383 10.100013 4.839441 4 8 0 2.786683 5.893094 5.091417 5 1 0 1.841223 5.708166 5.039602 6 7 0 4.846990 6.242495 1.499958 7 7 0 4.806159 8.242556 2.548194 8 7 0 4.711676 7.233166 3.441761 9 7 0 1.918374 7.707936 8.768187 10 7 0 -0.159769 9.190524 15.909505 11 6 0 4.889049 7.595872 1.403997 12 6 0 4.725134 6.052925 2.797279 13 6 0 4.466993 7.506995 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077011 8.054423 4.163793 16 6 0 1.283489 7.344921 3.263292 17 6 0 0.549883 8.050012 2.326601 18 6 0 0.525038 9.443451 2.307307 19 6 0 1.348609 10.127431 3.174047 20 6 0 2.124184 9.440047 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252298 7.097362 7.625953 23 6 0 1.777289 5.495467 9.377439 24 6 0 1.657976 6.836584 9.749517 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068357 6.441362 12.147558 27 6 0 0.700271 6.918350 13.391484 28 6 0 0.530012 8.292025 13.583791 29 6 0 0.732289 9.179790 12.523078 30 6 0 1.099830 8.692675 11.283597 31 6 0 0.149369 8.788417 14.867562 32 1 0 4.989778 8.118164 0.467342 33 1 0 4.646982 5.111131 3.311737 34 1 0 1.269198 6.266397 3.229063 35 1 0 -0.182944 9.937120 1.649701 36 1 0 2.643800 8.886338 6.628800 37 1 0 1.608249 4.622605 9.985546 38 1 0 1.201685 5.377079 12.017776 39 1 0 0.545642 6.235928 14.214080 40 1 0 0.599956 10.240738 12.676284 41 1 0 1.258122 9.368511 10.456547 42 1 0 4.749547 8.536206 5.018569 43 1 0 5.061620 6.838379 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414288 4.155181 4.674315 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331054 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191211 4.231711 10 N 9.325028 14.566544 11.557789 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054426 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803779 8.406158 7.283019 7.187346 27 C 6.044477 11.975349 9.418766 8.619476 8.515882 28 C 6.747294 12.183396 9.274123 9.108668 9.022126 29 C 6.300291 11.252813 8.073990 8.381675 8.323720 30 C 4.995343 10.001194 6.874163 7.001872 6.960203 31 C 8.169614 13.489639 10.517250 10.531444 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348768 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835375 8.786185 7.124110 7.015237 39 H 6.728629 12.826713 10.440968 9.400148 9.280523 40 H 7.132650 11.610344 8.207753 9.011880 8.966820 41 H 4.947326 9.335845 5.936802 6.572643 6.563644 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033138 0.000000 10 N 15.536846 14.285788 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434648 5.553263 12.861414 17 C 4.734510 4.266388 4.385355 6.594225 13.649163 18 C 5.438493 4.452883 4.868293 6.833473 13.621774 19 C 5.489443 3.987368 4.445072 6.121519 12.858651 20 C 4.917706 3.302698 3.456259 5.022378 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299957 10.457689 9.470567 3.707680 4.818551 27 C 12.611917 11.669994 10.732542 4.845833 3.498982 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127145 10.815412 10.104216 4.203851 3.501967 30 C 10.759377 9.499829 8.756140 2.822590 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313437 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242829 5.345090 5.871980 7.749686 14.279354 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686681 38 H 11.165201 10.529776 9.450563 4.062804 5.616180 39 H 13.422017 12.580598 11.592807 5.805942 3.478751 40 H 12.606884 11.147335 10.546476 4.840097 3.483368 41 H 10.142605 8.740617 8.105180 2.458455 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461007 10.047419 8.136064 7.274068 8.207306 27 C 12.716318 11.365987 9.369627 8.529811 9.398743 28 C 12.955046 11.788191 9.628093 8.811058 9.549138 29 C 11.975868 10.968649 8.711507 7.909243 8.541216 30 C 10.638029 9.598370 7.372892 6.539486 7.214836 31 C 14.323209 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075988 2.843494 3.317129 3.999215 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964419 6.560900 5.662737 6.774210 38 H 11.453035 9.893889 8.174726 7.318419 8.343826 39 H 13.594589 12.159153 10.247222 9.414888 10.327647 40 H 12.347311 11.495635 9.162498 8.401534 8.912024 41 H 9.913351 9.037570 6.737310 5.927984 6.480445 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516883 7.602629 7.966542 7.359497 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384471 26 C 8.932687 9.965328 10.302343 9.705131 8.691417 27 C 10.153934 11.123619 11.369512 10.729146 9.772011 28 C 10.391219 11.259808 11.335117 10.601962 9.725825 29 C 9.455908 10.260497 10.221273 9.417126 8.582261 30 C 8.134830 8.996846 9.025953 8.239249 7.335583 31 C 11.748574 12.569063 12.582932 11.830868 11.007345 32 H 4.706572 4.813955 5.007570 4.962008 4.780689 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259832 8.457345 9.130676 8.761680 7.655359 38 H 8.973299 10.074140 10.549239 10.039870 8.983861 39 H 11.031502 12.025102 12.331255 11.733324 10.765464 40 H 9.872051 10.579117 10.399854 9.532357 8.788153 41 H 7.472515 8.266563 8.182489 7.322497 6.456854 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011414 4.719848 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454687 5.534326 4.955937 3.747019 2.414340 30 C 5.092271 4.153501 3.783455 2.471842 1.397876 31 C 8.775263 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753985 34 H 3.869497 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126265 8.866190 9.894421 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192242 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640085 3.394282 40 H 6.933624 6.173888 5.897973 4.612335 3.394989 41 H 4.460962 3.762814 4.053946 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434495 13.670145 13.854998 12.829421 11.508829 33 H 9.625373 10.974692 11.514453 10.804055 9.431877 34 H 8.922472 10.199192 10.576859 9.754734 8.413740 35 H 11.135128 12.155760 12.068021 10.938076 9.798270 36 H 6.238319 7.306447 7.293367 6.203426 4.908002 37 H 2.876397 4.206576 5.251153 5.289075 4.302196 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292287 9.440328 9.551289 8.536405 7.252275 43 H 7.806087 9.058919 9.422073 8.615464 7.289880 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961156 4.989876 3.570840 0.000000 35 H 13.271842 5.609245 7.027141 4.251742 0.000000 36 H 8.608657 6.637565 5.409976 4.506865 5.821173 37 H 6.581520 10.688773 7.349305 6.961829 10.046827 38 H 4.567918 12.460969 9.366746 8.833851 11.410879 39 H 2.664446 14.569350 11.702446 11.008863 13.118433 40 H 2.667201 13.146640 11.418670 10.270991 11.058510 41 H 4.585073 10.736519 8.980978 7.865097 8.942064 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590574 2.205558 0.000000 39 H 8.304421 4.648919 2.447808 0.000000 40 H 6.525623 6.310320 4.944784 4.290253 0.000000 41 H 4.099297 4.782055 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459097 10.369258 8.874973 43 H 3.380085 6.114650 7.755297 9.875829 9.147325 41 42 43 41 H 0.000000 42 H 6.515703 0.000000 43 H 6.776001 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9052030401 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 = 2822.8699853663 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000018 -0.000010 0.000005 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1922. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2055 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1922. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2178 157. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000532 -0.000000131 -0.000000312 2 9 -0.000001630 0.000001458 0.000000653 3 9 0.000000233 -0.000000043 0.000000045 4 8 -0.000001087 0.000000003 -0.000000380 5 1 -0.000001154 0.000000338 -0.000000134 6 7 -0.000002008 -0.000000248 -0.000000925 7 7 -0.000001057 -0.000000351 -0.000000679 8 7 -0.000001097 -0.000000439 -0.000000763 9 7 0.000000565 -0.000000146 0.000000083 10 7 0.000003103 -0.000000312 0.000000863 11 6 -0.000001540 -0.000000240 -0.000000774 12 6 -0.000001693 -0.000000353 -0.000000924 13 6 -0.000000614 -0.000000518 -0.000000667 14 6 -0.000000583 -0.000000074 -0.000000257 15 6 -0.000000632 0.000000387 0.000000080 16 6 -0.000001135 0.000000732 0.000000212 17 6 -0.000001163 0.000001068 0.000000507 18 6 -0.000000690 0.000001114 0.000000693 19 6 -0.000000197 0.000000711 0.000000565 20 6 -0.000000193 0.000000382 0.000000228 21 6 -0.000000038 -0.000000113 -0.000000105 22 6 0.000000061 -0.000000107 -0.000000084 23 6 0.000000022 -0.000000161 -0.000000132 24 6 0.000000539 -0.000000175 0.000000053 25 6 0.000001105 -0.000000208 0.000000225 26 6 0.000001115 -0.000000265 0.000000170 27 6 0.000001633 -0.000000290 0.000000339 28 6 0.000002141 -0.000000262 0.000000547 29 6 0.000002128 -0.000000206 0.000000602 30 6 0.000001616 -0.000000177 0.000000443 31 6 0.000002675 -0.000000296 0.000000711 32 1 -0.000001663 -0.000000163 -0.000000744 33 1 -0.000001857 -0.000000393 -0.000001007 34 1 -0.000001493 0.000000745 0.000000096 35 1 -0.000000725 0.000001423 0.000000949 36 1 0.000000355 -0.000000126 0.000000019 37 1 -0.000000111 -0.000000190 -0.000000197 38 1 0.000000725 -0.000000300 0.000000006 39 1 0.000001637 -0.000000344 0.000000299 40 1 0.000002530 -0.000000179 0.000000767 41 1 0.000001603 -0.000000128 0.000000472 42 1 -0.000000222 -0.000000636 -0.000000624 43 1 -0.000000669 -0.000000789 -0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000028 RMS 0.000000008 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= -2.18D-11 DEPred=-1.01D-12 R= 2.15D+01 Trust test= 2.15D+01 RLast= 3.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.13268760D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23219 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10601 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 -0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 -0.00000 0.00000 -0.00000 -0.00000 0.00376 D9 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 0.00000 0.00000 0.00000 0.00000 -0.01234 D11 3.13179 0.00000 0.00000 0.00000 0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 -0.00000 0.00000 -0.00000 -0.00000 -3.03366 D14 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02373 0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 0.00000 0.00000 0.00000 0.00000 -0.12026 D20 1.74902 0.00000 0.00000 0.00000 0.00000 1.74902 D21 -0.35856 -0.00000 0.00000 0.00000 0.00000 -0.35856 D22 -2.45076 -0.00000 0.00000 0.00000 0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97014 0.00000 0.00000 -0.00000 -0.00000 -1.97014 D48 1.19028 0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21914 0.00000 0.00000 -0.00000 -0.00000 2.21914 D50 -0.90362 0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D54 3.04243 0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 -0.00000 0.00000 -0.00000 -0.00000 0.04918 D56 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 -0.00000 -0.00000 -3.00153 D58 0.08644 -0.00000 0.00000 -0.00000 -0.00000 0.08644 D59 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 0.00000 0.00000 0.06371 D62 -3.13765 0.00000 0.00000 0.00000 0.00000 -3.13765 D63 -3.10149 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0.00002 0.07814 D82 -3.06292 0.00000 0.00000 0.00002 0.00002 -3.06290 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.350792D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233477 5.334818 7.763215 2 9 0 -0.209881 7.357455 1.458846 3 9 0 3.035389 10.100013 4.839443 4 8 0 2.786679 5.893094 5.091417 5 1 0 1.841219 5.708168 5.039601 6 7 0 4.846988 6.242491 1.499958 7 7 0 4.806162 8.242551 2.548195 8 7 0 4.711675 7.233161 3.441761 9 7 0 1.918374 7.707937 8.768186 10 7 0 -0.159768 9.190523 15.909506 11 6 0 4.889051 7.595867 1.403998 12 6 0 4.725131 6.052921 2.797279 13 6 0 4.466993 7.506991 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077013 8.054425 4.163793 16 6 0 1.283489 7.344925 3.263291 17 6 0 0.549885 8.050018 2.326601 18 6 0 0.525044 9.443457 2.307308 19 6 0 1.348616 10.127436 3.174047 20 6 0 2.124189 9.440049 4.058440 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252296 7.097362 7.625953 23 6 0 1.777283 5.495467 9.377438 24 6 0 1.657974 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068376 6.441363 12.147563 27 6 0 0.700291 6.918351 13.391489 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732269 9.179788 12.523073 30 6 0 1.099810 8.692673 11.283592 31 6 0 0.149370 8.788416 14.867562 32 1 0 4.989782 8.118159 0.467342 33 1 0 4.646976 5.111127 3.311737 34 1 0 1.269196 6.266401 3.229062 35 1 0 -0.182938 9.937128 1.649701 36 1 0 2.643803 8.886338 6.628801 37 1 0 1.608241 4.622606 9.985544 38 1 0 1.201721 5.377082 12.017785 39 1 0 0.545678 6.235930 14.214089 40 1 0 0.599921 10.240734 12.676276 41 1 0 1.258087 9.368509 10.456538 42 1 0 4.749549 8.536201 5.018570 43 1 0 5.061618 6.838373 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325027 14.566545 11.557790 11.686986 11.588166 11 C 7.252866 5.104797 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054426 4.884879 4.846670 25 C 3.984066 9.734891 7.056298 6.340606 6.278204 26 C 4.669519 10.803788 8.406157 7.283019 7.187349 27 C 6.044477 11.975357 9.418766 8.619476 8.515885 28 C 6.747293 12.183396 9.274124 9.108668 9.022126 29 C 6.300291 11.252807 8.073993 8.381675 8.323718 30 C 4.995343 10.001186 6.874165 7.001872 6.960200 31 C 8.169614 13.489639 10.517252 10.531444 10.437390 32 H 8.280940 5.347732 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348768 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378089 10.835390 8.786183 7.124109 7.015242 39 H 6.728628 12.826726 10.440967 9.400147 9.280528 40 H 7.132649 11.610332 8.207757 9.011880 8.966816 41 H 4.947326 9.335830 5.936806 6.572643 6.563638 42 H 4.910454 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033138 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343739 2.455072 3.765452 11.340336 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704905 3.434648 5.553263 12.861414 17 C 4.734511 4.266388 4.385355 6.594225 13.649164 18 C 5.438493 4.452884 4.868293 6.833473 13.621775 19 C 5.489443 3.987368 4.445072 6.121519 12.858653 20 C 4.917707 3.302698 3.456259 5.022379 12.071723 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019270 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299954 10.457686 9.470563 3.707680 4.818551 27 C 12.611915 11.669992 10.732538 4.845833 3.498982 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127147 10.815416 10.104220 4.203851 3.501967 30 C 10.759379 9.499833 8.756144 2.822591 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242830 5.345090 5.871980 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686680 38 H 11.165195 10.529769 9.450555 4.062803 5.616180 39 H 13.422013 12.580594 11.592801 5.805941 3.478751 40 H 12.606888 11.147342 10.546482 4.840098 3.483368 41 H 10.142610 8.740624 8.105188 2.458457 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652162 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461005 10.047415 8.136059 7.274067 8.207308 27 C 12.716315 11.365984 9.369623 8.529810 9.398745 28 C 12.955046 11.788191 9.628093 8.811059 9.549138 29 C 11.975871 10.968652 8.711511 7.909244 8.541215 30 C 10.638032 9.598373 7.372897 6.539487 7.214834 31 C 14.323209 13.195161 10.999329 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656445 7.964418 6.560900 5.662737 6.774210 38 H 11.453030 9.893882 8.174717 7.318417 8.343830 39 H 13.594586 12.159148 10.247216 9.414887 10.327651 40 H 12.347316 11.495639 9.162506 8.401536 8.912021 41 H 9.913357 9.037575 6.737320 5.927986 6.480440 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599114 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966542 7.359498 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384471 26 C 8.932692 9.965335 10.302349 9.705135 8.691419 27 C 10.153939 11.123625 11.369518 10.729150 9.772014 28 C 10.391219 11.259809 11.335118 10.601963 9.725826 29 C 9.455904 10.260492 10.221268 9.417123 8.582261 30 C 8.134826 8.996839 9.025947 8.239246 7.335581 31 C 11.748574 12.569064 12.582933 11.830869 11.007346 32 H 4.706573 4.813956 5.007571 4.962009 4.780689 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973308 10.074151 10.549250 10.039877 8.983865 39 H 11.031510 12.025112 12.331265 11.733331 10.765467 40 H 9.872044 10.579108 10.399845 9.532352 8.788151 41 H 7.472505 8.266550 8.182477 7.322489 6.456850 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011413 4.719848 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454688 5.534327 4.955936 3.747019 2.414340 30 C 5.092272 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753984 34 H 3.869497 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192239 4.832314 2.704944 2.735572 2.158525 39 H 8.138343 6.859895 5.045625 4.640085 3.394282 40 H 6.933627 6.173889 5.897972 4.612335 3.394989 41 H 4.460965 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434493 13.670144 13.854999 12.829424 11.508832 33 H 9.625369 10.974688 11.514452 10.804057 9.431879 34 H 8.922477 10.199196 10.576860 9.754730 8.413735 35 H 11.135136 12.155767 12.068023 10.938070 9.798263 36 H 6.238318 7.306447 7.293368 6.203428 4.908004 37 H 2.876397 4.206575 5.251151 5.289073 4.302195 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292281 9.440323 9.551290 8.536411 7.252282 43 H 7.806080 9.058913 9.422073 8.615470 7.289887 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989876 3.570839 0.000000 35 H 13.271843 5.609246 7.027141 4.251742 0.000000 36 H 8.608657 6.637566 5.409975 4.506865 5.821173 37 H 6.581518 10.688773 7.349304 6.961829 10.046827 38 H 4.567918 12.460964 9.366738 8.833860 11.410892 39 H 2.664446 14.569347 11.702441 11.008870 13.118444 40 H 2.667201 13.146645 11.418674 10.270984 11.058499 41 H 4.585073 10.736524 8.980983 7.865088 8.942050 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590571 2.205560 0.000000 39 H 8.304420 4.648919 2.447808 0.000000 40 H 6.525627 6.310318 4.944784 4.290253 0.000000 41 H 4.099301 4.782053 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459086 10.369251 8.874983 43 H 3.380085 6.114650 7.755283 9.875819 9.147335 41 42 43 41 H 0.000000 42 H 6.515715 0.000000 43 H 6.776015 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051933589 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 = 2822.8699756854 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000017 0.000010 -0.000005 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 360 228. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2772 97. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 Conv=0.21D-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 -0.000000487 -0.000000123 -0.000000274 2 9 -0.000001637 0.000001448 0.000000646 3 9 0.000000261 -0.000000038 0.000000064 4 8 -0.000001084 0.000000021 -0.000000387 5 1 -0.000001170 0.000000330 -0.000000137 6 7 -0.000001981 -0.000000234 -0.000000934 7 7 -0.000000998 -0.000000357 -0.000000672 8 7 -0.000001121 -0.000000423 -0.000000778 9 7 0.000000576 -0.000000141 0.000000086 10 7 0.000003107 -0.000000317 0.000000852 11 6 -0.000001599 -0.000000247 -0.000000781 12 6 -0.000001682 -0.000000361 -0.000000911 13 6 -0.000000626 -0.000000517 -0.000000668 14 6 -0.000000607 -0.000000052 -0.000000282 15 6 -0.000000625 0.000000337 0.000000082 16 6 -0.000001111 0.000000739 0.000000231 17 6 -0.000001147 0.000001118 0.000000526 18 6 -0.000000699 0.000001095 0.000000692 19 6 -0.000000240 0.000000739 0.000000516 20 6 -0.000000199 0.000000336 0.000000243 21 6 -0.000000043 -0.000000099 -0.000000105 22 6 0.000000021 -0.000000125 -0.000000086 23 6 -0.000000010 -0.000000178 -0.000000154 24 6 0.000000580 -0.000000175 0.000000053 25 6 0.000001097 -0.000000207 0.000000220 26 6 0.000001111 -0.000000272 0.000000177 27 6 0.000001622 -0.000000304 0.000000334 28 6 0.000002140 -0.000000264 0.000000555 29 6 0.000002140 -0.000000198 0.000000600 30 6 0.000001620 -0.000000173 0.000000432 31 6 0.000002670 -0.000000286 0.000000731 32 1 -0.000001663 -0.000000164 -0.000000742 33 1 -0.000001853 -0.000000394 -0.000001011 34 1 -0.000001492 0.000000744 0.000000095 35 1 -0.000000711 0.000001419 0.000000960 36 1 0.000000351 -0.000000126 0.000000021 37 1 -0.000000113 -0.000000184 -0.000000204 38 1 0.000000715 -0.000000296 0.000000008 39 1 0.000001632 -0.000000345 0.000000298 40 1 0.000002535 -0.000000173 0.000000769 41 1 0.000001611 -0.000000127 0.000000477 42 1 -0.000000225 -0.000000633 -0.000000624 43 1 -0.000000665 -0.000000793 -0.000000917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000028 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 Trust test= 0.00D+00 RLast= 3.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.03416634D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 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2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 -0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 0.00000 0.00000 -2.93628 D33 -2.99295 -0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 -0.00000 0.00000 0.00000 0.00000 -0.89023 D37 -2.98596 0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 -0.00000 0.00000 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D63 -3.10149 0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07505 -0.00000 0.00000 -0.00002 -0.00002 -3.07506 D80 0.06709 -0.00000 0.00000 -0.00002 -0.00002 0.06708 D81 0.07814 -0.00000 0.00000 -0.00002 -0.00002 0.07812 D82 -3.06290 -0.00000 0.00000 -0.00002 -0.00002 -3.06292 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.504228D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233483 5.334818 7.763217 2 9 0 -0.209881 7.357447 1.458847 3 9 0 3.035383 10.100013 4.839442 4 8 0 2.786683 5.893094 5.091417 5 1 0 1.841223 5.708166 5.039602 6 7 0 4.846990 6.242495 1.499958 7 7 0 4.806159 8.242556 2.548194 8 7 0 4.711676 7.233166 3.441761 9 7 0 1.918374 7.707936 8.768187 10 7 0 -0.159769 9.190524 15.909505 11 6 0 4.889049 7.595871 1.403997 12 6 0 4.725134 6.052925 2.797279 13 6 0 4.466993 7.506995 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077011 8.054423 4.163793 16 6 0 1.283489 7.344921 3.263292 17 6 0 0.549883 8.050012 2.326601 18 6 0 0.525039 9.443451 2.307307 19 6 0 1.348609 10.127432 3.174047 20 6 0 2.124184 9.440047 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252298 7.097362 7.625953 23 6 0 1.777288 5.495467 9.377439 24 6 0 1.657976 6.836584 9.749517 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068358 6.441362 12.147559 27 6 0 0.700272 6.918350 13.391484 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732288 9.179790 12.523077 30 6 0 1.099829 8.692675 11.283597 31 6 0 0.149369 8.788417 14.867562 32 1 0 4.989778 8.118163 0.467342 33 1 0 4.646982 5.111131 3.311737 34 1 0 1.269198 6.266397 3.229063 35 1 0 -0.182944 9.937120 1.649701 36 1 0 2.643800 8.886338 6.628800 37 1 0 1.608249 4.622605 9.985546 38 1 0 1.201687 5.377079 12.017777 39 1 0 0.545644 6.235928 14.214080 40 1 0 0.599954 10.240738 12.676284 41 1 0 1.258120 9.368511 10.456546 42 1 0 4.749547 8.536206 5.018569 43 1 0 5.061620 6.838379 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331054 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191211 4.231711 10 N 9.325028 14.566544 11.557789 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054426 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803780 8.406158 7.283019 7.187346 27 C 6.044477 11.975350 9.418766 8.619476 8.515882 28 C 6.747293 12.183396 9.274123 9.108668 9.022126 29 C 6.300291 11.252813 8.073990 8.381675 8.323720 30 C 4.995343 10.001194 6.874163 7.001872 6.960203 31 C 8.169614 13.489639 10.517251 10.531444 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348768 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835376 8.786185 7.124110 7.015237 39 H 6.728629 12.826714 10.440968 9.400148 9.280523 40 H 7.132650 11.610344 8.207753 9.011880 8.966820 41 H 4.947326 9.335845 5.936803 6.572643 6.563644 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033138 0.000000 10 N 15.536846 14.285788 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434648 5.553263 12.861414 17 C 4.734510 4.266388 4.385355 6.594225 13.649163 18 C 5.438493 4.452883 4.868293 6.833473 13.621774 19 C 5.489443 3.987368 4.445072 6.121519 12.858651 20 C 4.917706 3.302698 3.456259 5.022378 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299956 10.457689 9.470566 3.707680 4.818551 27 C 12.611917 11.669994 10.732542 4.845833 3.498982 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127145 10.815412 10.104216 4.203851 3.501967 30 C 10.759377 9.499829 8.756140 2.822590 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313437 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242829 5.345090 5.871980 7.749686 14.279354 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686681 38 H 11.165200 10.529776 9.450562 4.062804 5.616180 39 H 13.422017 12.580598 11.592807 5.805942 3.478751 40 H 12.606884 11.147336 10.546476 4.840097 3.483368 41 H 10.142605 8.740617 8.105181 2.458455 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461007 10.047419 8.136064 7.274068 8.207306 27 C 12.716317 11.365987 9.369627 8.529811 9.398743 28 C 12.955046 11.788191 9.628093 8.811058 9.549138 29 C 11.975868 10.968649 8.711507 7.909243 8.541216 30 C 10.638029 9.598370 7.372892 6.539486 7.214836 31 C 14.323209 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190837 4.706593 33 H 3.141974 1.075988 2.843494 3.317129 3.999215 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964419 6.560900 5.662737 6.774210 38 H 11.453035 9.893889 8.174726 7.318419 8.343826 39 H 13.594589 12.159152 10.247222 9.414888 10.327647 40 H 12.347311 11.495635 9.162498 8.401534 8.912024 41 H 9.913352 9.037570 6.737310 5.927984 6.480444 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516883 7.602629 7.966542 7.359497 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384471 26 C 8.932687 9.965329 10.302343 9.705131 8.691417 27 C 10.153934 11.123619 11.369512 10.729146 9.772011 28 C 10.391219 11.259808 11.335117 10.601962 9.725825 29 C 9.455908 10.260497 10.221273 9.417126 8.582261 30 C 8.134830 8.996845 9.025953 8.239249 7.335583 31 C 11.748574 12.569063 12.582932 11.830868 11.007345 32 H 4.706572 4.813955 5.007570 4.962008 4.780689 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259832 8.457345 9.130676 8.761680 7.655359 38 H 8.973299 10.074140 10.549239 10.039871 8.983861 39 H 11.031503 12.025102 12.331256 11.733324 10.765464 40 H 9.872051 10.579117 10.399853 9.532357 8.788153 41 H 7.472514 8.266562 8.182489 7.322496 6.456854 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011414 4.719848 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454687 5.534326 4.955937 3.747019 2.414340 30 C 5.092271 4.153501 3.783455 2.471842 1.397876 31 C 8.775263 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753985 34 H 3.869497 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126265 8.866190 9.894421 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192241 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640085 3.394282 40 H 6.933625 6.173888 5.897973 4.612335 3.394989 41 H 4.460963 3.762814 4.053946 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434495 13.670145 13.854998 12.829421 11.508829 33 H 9.625373 10.974692 11.514453 10.804055 9.431877 34 H 8.922472 10.199192 10.576859 9.754734 8.413740 35 H 11.135129 12.155760 12.068021 10.938076 9.798270 36 H 6.238319 7.306447 7.293367 6.203426 4.908002 37 H 2.876397 4.206576 5.251153 5.289075 4.302196 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292287 9.440328 9.551289 8.536406 7.252276 43 H 7.806087 9.058919 9.422073 8.615464 7.289880 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961156 4.989876 3.570840 0.000000 35 H 13.271842 5.609245 7.027141 4.251742 0.000000 36 H 8.608657 6.637565 5.409976 4.506865 5.821173 37 H 6.581520 10.688773 7.349305 6.961829 10.046827 38 H 4.567918 12.460968 9.366745 8.833852 11.410879 39 H 2.664446 14.569350 11.702446 11.008863 13.118433 40 H 2.667201 13.146640 11.418671 10.270991 11.058510 41 H 4.585073 10.736519 8.980978 7.865097 8.942064 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590574 2.205558 0.000000 39 H 8.304421 4.648919 2.447808 0.000000 40 H 6.525624 6.310320 4.944784 4.290253 0.000000 41 H 4.099297 4.782055 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459096 10.369258 8.874973 43 H 3.380085 6.114650 7.755296 9.875829 9.147325 41 42 43 41 H 0.000000 42 H 6.515703 0.000000 43 H 6.776002 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9052023234 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 = 2822.8699846496 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000016 -0.000009 0.000005 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2851 1717. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2480 1690. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 2 cycles NFock= 2 Conv=0.10D-07 -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 -0.000000555 -0.000000104 -0.000000242 2 9 -0.000001641 0.000001438 0.000000634 3 9 0.000000317 0.000000036 0.000000124 4 8 -0.000001109 0.000000016 -0.000000372 5 1 -0.000001141 0.000000327 -0.000000142 6 7 -0.000002008 -0.000000247 -0.000000936 7 7 -0.000001047 -0.000000371 -0.000000671 8 7 -0.000001098 -0.000000420 -0.000000767 9 7 0.000000595 -0.000000221 0.000000012 10 7 0.000003107 -0.000000317 0.000000852 11 6 -0.000001540 -0.000000241 -0.000000770 12 6 -0.000001694 -0.000000353 -0.000000918 13 6 -0.000000627 -0.000000513 -0.000000654 14 6 -0.000000623 0.000000001 -0.000000201 15 6 -0.000000607 0.000000210 0.000000107 16 6 -0.000001096 0.000000781 0.000000244 17 6 -0.000001156 0.000001080 0.000000533 18 6 -0.000000785 0.000000908 0.000000603 19 6 -0.000000255 0.000001184 0.000000482 20 6 -0.000000169 0.000000100 0.000000283 21 6 -0.000000064 -0.000000162 -0.000000051 22 6 0.000000067 -0.000000033 -0.000000082 23 6 0.000000040 -0.000000191 -0.000000198 24 6 0.000000558 -0.000000124 -0.000000024 25 6 0.000001102 -0.000000210 0.000000241 26 6 0.000001118 -0.000000284 0.000000199 27 6 0.000001637 -0.000000237 0.000000356 28 6 0.000002131 -0.000000262 0.000000587 29 6 0.000002107 -0.000000233 0.000000639 30 6 0.000001606 -0.000000149 0.000000434 31 6 0.000002695 -0.000000320 0.000000644 32 1 -0.000001661 -0.000000162 -0.000000747 33 1 -0.000001859 -0.000000394 -0.000001008 34 1 -0.000001496 0.000000760 0.000000096 35 1 -0.000000714 0.000001439 0.000000951 36 1 0.000000359 -0.000000176 0.000000014 37 1 -0.000000109 -0.000000168 -0.000000208 38 1 0.000000746 -0.000000290 0.000000009 39 1 0.000001662 -0.000000337 0.000000288 40 1 0.000002511 -0.000000188 0.000000753 41 1 0.000001582 -0.000000138 0.000000469 42 1 -0.000000219 -0.000000654 -0.000000631 43 1 -0.000000667 -0.000000784 -0.000000931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000000889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000045 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 Trust test= 0.00D+00 RLast= 3.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-3.30749763D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 -0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57459 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 -0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 -0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 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0.00000 0.00000 0.00000 2.09310 A64 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 -0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 -0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08383 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00001 -0.00001 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85363 D6 -0.77750 0.00000 0.00000 0.00000 0.00000 -0.77749 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 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0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00001 0.00001 -3.08261 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 -0.00000 -0.00000 -0.06820 D40 -3.11765 0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 0.00000 0.00000 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-3.13765 D63 -3.10149 0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 -0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13564 D77 -3.12824 -0.00000 0.00000 0.00001 0.00001 -3.12823 D78 0.00234 0.00000 0.00000 0.00001 0.00001 0.00235 D79 -3.07506 0.00000 0.00000 0.00010 0.00010 -3.07497 D80 0.06708 0.00000 0.00000 0.00010 0.00010 0.06717 D81 0.07812 0.00000 0.00000 0.00010 0.00010 0.07822 D82 -3.06292 0.00000 0.00000 0.00010 0.00010 -3.06282 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00001 0.00001 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13319 0.00000 0.00000 0.00001 0.00001 -3.13318 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00001 -0.00001 3.13501 D94 -0.00474 -0.00000 0.00000 -0.00001 -0.00001 -0.00475 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000360 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.613980D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233449 5.334817 7.763210 2 9 0 -0.209876 7.357494 1.458838 3 9 0 3.035414 10.100010 4.839450 4 8 0 2.786659 5.893093 5.091414 5 1 0 1.841198 5.708177 5.039593 6 7 0 4.846981 6.242472 1.499960 7 7 0 4.806175 8.242532 2.548199 8 7 0 4.711673 7.233142 3.441764 9 7 0 1.918370 7.707938 8.768185 10 7 0 -0.159759 9.190517 15.909511 11 6 0 4.889060 7.595848 1.404002 12 6 0 4.725117 6.052902 2.797281 13 6 0 4.466991 7.506973 4.832561 14 6 0 2.978492 7.285973 5.179771 15 6 0 2.077018 8.054434 4.163792 16 6 0 1.283489 7.344945 3.263287 17 6 0 0.549895 8.050047 2.326597 18 6 0 0.525068 9.443487 2.307307 19 6 0 1.348644 10.127456 3.174050 20 6 0 2.124208 9.440057 4.058442 21 6 0 2.626814 7.812875 6.505994 22 6 0 2.252286 7.097362 7.625950 23 6 0 1.777262 5.495468 9.377433 24 6 0 1.657965 6.836586 9.749515 25 6 0 1.270645 7.320233 11.080423 26 6 0 1.068460 6.441370 12.147584 27 6 0 0.700378 6.918356 13.391511 28 6 0 0.530015 8.292022 13.583793 29 6 0 0.732184 9.179780 12.523054 30 6 0 1.099723 8.692667 11.283572 31 6 0 0.149375 8.788412 14.867566 32 1 0 4.989801 8.118140 0.467347 33 1 0 4.646949 5.111108 3.311737 34 1 0 1.269185 6.266421 3.229055 35 1 0 -0.182906 9.937166 1.649699 36 1 0 2.643813 8.886336 6.628803 37 1 0 1.608205 4.622609 9.985538 38 1 0 1.201877 5.377095 12.017821 39 1 0 0.545834 6.235940 14.214128 40 1 0 0.599771 10.240720 12.676241 41 1 0 1.257934 9.368497 10.456501 42 1 0 4.749558 8.536180 5.018573 43 1 0 5.061608 6.838349 5.451949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057348 0.000000 3 F 5.647883 5.429717 0.000000 4 O 2.784997 4.931460 4.221791 0.000000 5 H 2.776931 4.443979 4.555700 0.964768 0.000000 6 N 6.847092 5.178490 5.414293 4.155181 4.674313 7 N 6.501542 5.208719 3.440298 4.008272 4.628292 8 N 5.331052 5.307457 3.603096 2.867534 3.621906 9 N 2.596334 7.620945 4.733367 4.191210 4.231714 10 N 9.325025 14.566552 11.557793 11.686985 11.588168 11 C 7.252865 5.104799 4.637794 4.573453 5.105907 12 C 5.602187 5.277077 4.837834 3.007691 3.669304 13 C 4.277344 5.768659 2.961976 2.344169 3.189564 14 C 3.322085 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357842 2.456719 2.515464 16 C 5.019197 2.342292 3.625453 2.776588 2.478973 17 C 6.305838 1.345320 4.085901 4.159301 3.809484 18 C 7.040356 2.368840 3.625549 5.046914 4.811457 19 C 6.694225 3.611595 2.370549 4.865593 4.822124 20 C 5.530843 4.067303 1.369601 3.753242 3.869067 21 C 2.806438 5.807578 2.859250 2.390010 2.682774 22 C 1.767981 6.645538 4.170584 2.856518 2.964468 23 C 1.685121 8.373768 6.586201 4.421193 4.343523 24 C 2.555758 8.514428 6.054423 4.884878 4.846673 25 C 3.984065 9.734897 7.056296 6.340604 6.278207 26 C 4.669518 10.803828 8.406151 7.283018 7.187366 27 C 6.044475 11.975395 9.418761 8.619475 8.515899 28 C 6.747291 12.183403 9.274125 9.108667 9.022129 29 C 6.300290 11.252780 8.073999 8.381674 8.323708 30 C 4.995341 10.001156 6.874171 7.001870 6.960189 31 C 8.169612 13.489646 10.517254 10.531443 10.437392 32 H 8.280940 5.347735 5.182926 5.584501 6.052028 33 H 5.068593 5.662881 5.460778 2.690618 3.348763 34 H 4.728240 2.551809 4.517670 2.431149 1.979112 35 H 8.024674 2.586863 4.534160 6.084262 5.785562 36 H 3.750808 6.099953 2.197303 3.368007 3.642865 37 H 2.415971 9.137266 7.649907 5.191853 5.069035 38 H 4.378088 10.835458 8.786171 7.124108 7.015270 39 H 6.728627 12.826784 10.440960 9.400147 9.280550 40 H 7.132648 11.610282 8.207768 9.011878 8.966799 41 H 4.947325 9.335766 5.936818 6.572640 6.563614 42 H 4.910453 6.217475 2.327217 3.293051 4.056673 43 H 3.949811 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971916 6.878476 6.033136 0.000000 10 N 15.536846 14.285791 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941585 15.441611 12 C 1.316749 2.205241 1.344807 6.802108 14.340057 13 C 3.584632 2.423716 1.438460 4.693079 12.121880 14 C 4.256895 3.343741 2.455072 3.765452 11.340336 15 C 4.248753 3.177077 2.852587 4.620137 12.010653 16 C 4.125923 3.704905 3.434647 5.553264 12.861418 17 C 4.734512 4.266389 4.385355 6.594227 13.649170 18 C 5.438496 4.452886 4.868294 6.833475 13.621782 19 C 5.489447 3.987373 4.445075 6.121520 12.858659 20 C 4.917710 3.302703 3.456261 5.022379 12.071728 21 C 5.696989 4.538541 3.751297 2.372849 9.903990 22 C 6.707535 5.798044 4.855351 1.337537 8.877874 23 C 8.487389 7.959844 6.845615 2.299156 7.750708 24 C 8.864420 7.984163 7.019267 1.337936 6.840371 25 C 10.282851 9.281673 8.378387 2.432346 5.372533 26 C 11.299941 10.457671 9.470544 3.707678 4.818551 27 C 12.611904 11.669979 10.732522 4.845831 3.498982 28 C 12.994455 11.835216 11.021263 5.045668 2.586899 29 C 12.127156 10.815431 10.104234 4.203854 3.501967 30 C 10.759389 9.499849 8.756160 2.822595 4.820111 31 C 14.395909 13.181448 12.400902 6.441988 1.158837 32 H 2.145884 2.092639 3.115724 8.860354 16.313442 33 H 2.145351 3.227097 2.126999 6.630346 14.087226 34 H 3.973785 4.108391 3.581972 5.760328 13.091455 35 H 6.242832 5.345093 5.871981 7.749688 14.279365 36 H 6.176487 4.662791 4.143225 2.547910 9.699695 37 H 9.225977 8.868194 7.698531 3.331277 7.686673 38 H 11.165172 10.529740 9.450520 4.062797 5.616181 39 H 13.421996 12.580573 11.592776 5.805939 3.478751 40 H 12.606904 11.147369 10.546508 4.840102 3.483367 41 H 10.142628 8.740655 8.105219 2.458463 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964200 43 H 4.002418 3.235544 2.078259 4.651188 11.922918 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242963 3.201160 1.544353 0.000000 15 C 3.966652 3.589695 2.541444 1.560577 0.000000 16 C 4.064485 3.705582 3.552964 2.559184 1.394264 17 C 4.459354 4.652162 4.681712 3.823938 2.389019 18 C 4.824330 5.420014 5.066138 4.350311 2.790081 19 C 4.698580 5.305140 4.397917 3.841008 2.409883 20 C 4.253419 4.452872 3.134438 2.574346 1.390423 21 C 5.585265 4.610307 2.506033 1.469751 2.417961 22 C 6.775966 5.524657 3.588276 2.558660 3.596282 23 C 8.813087 7.231804 5.651253 4.719028 5.815515 24 C 8.981316 7.639053 5.702322 4.777896 5.732282 25 C 10.334507 9.063661 7.020490 6.142932 7.002077 26 C 11.460993 10.047398 8.136036 7.274062 8.207319 27 C 12.716306 11.365969 9.369603 8.529807 9.398756 28 C 12.955048 11.788189 9.628091 8.811059 9.549141 29 C 11.975883 10.968661 8.711529 7.909248 8.541208 30 C 10.638044 9.598384 7.372917 6.539491 7.214825 31 C 14.323211 13.195159 10.999328 10.203655 10.900702 32 H 1.077153 3.124716 4.438687 5.190839 4.706598 33 H 3.141974 1.075988 2.843494 3.317128 3.999213 34 H 4.266344 3.489339 3.786313 2.786846 2.173320 35 H 5.591689 6.363422 6.136611 5.429979 3.869444 36 H 5.831384 5.200071 2.907422 2.184688 2.662629 37 H 9.656445 7.964416 6.560898 5.662737 6.774211 38 H 11.453006 9.893852 8.174675 7.318409 8.343848 39 H 13.594569 12.159125 10.247185 9.414882 10.327667 40 H 12.347337 11.495658 9.162537 8.401542 8.912008 41 H 9.913380 9.037598 6.737360 5.927993 6.480420 42 H 3.737488 3.331878 1.083380 2.173862 2.846963 43 H 4.121827 2.788803 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784704 2.381555 1.377438 0.000000 20 C 2.393445 2.722110 2.371442 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253570 2.981752 22 C 4.475790 5.647026 6.064285 5.460536 4.269864 23 C 6.406805 7.599118 8.193993 7.753772 6.631125 24 C 6.516887 7.602633 7.966546 7.359500 6.275647 25 C 7.817186 8.813716 9.057134 8.390311 7.384473 26 C 8.932716 9.965367 10.302380 9.705155 8.691429 27 C 10.153960 11.123655 11.369547 10.729170 9.772023 28 C 10.391223 11.259814 11.335124 10.601968 9.725829 29 C 9.455889 10.260471 10.221249 9.417111 8.582256 30 C 8.134807 8.996815 9.025923 8.239231 7.335575 31 C 11.748578 12.569069 12.582940 11.830875 11.007350 32 H 4.706576 4.813960 5.007578 4.962017 4.780695 33 H 4.037974 5.137482 6.063686 6.005124 5.065727 34 H 1.079162 2.124414 3.390734 3.862244 3.389825 35 H 3.387269 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892706 2.680177 37 H 7.259835 8.457348 9.130678 8.761683 7.655360 38 H 8.973347 10.074204 10.549299 10.039908 8.983878 39 H 11.031543 12.025157 12.331309 11.733360 10.765481 40 H 9.872015 10.579068 10.399806 9.532328 8.788141 41 H 7.472466 8.266497 8.182425 7.322454 6.456834 42 H 4.063705 5.012009 5.101028 4.183376 2.937908 43 H 4.395573 5.620641 6.103746 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380772 0.000000 23 C 3.786459 2.420620 0.000000 24 C 3.523100 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546881 1.468077 0.000000 26 C 6.011408 4.719845 3.011788 2.500889 1.397179 27 C 7.205669 5.973454 4.392847 3.766669 2.414091 28 C 7.397391 6.315799 5.202865 4.253499 2.785636 29 C 6.454693 5.534329 4.955933 3.747018 2.414340 30 C 5.092277 4.153504 3.783451 2.471842 1.397876 31 C 8.775264 7.728058 6.605683 5.681542 4.213697 32 H 6.491698 7.731854 9.827942 9.944956 11.274137 33 H 4.645833 5.319027 6.721273 7.304538 8.753979 34 H 3.869497 4.581445 6.217320 6.556877 7.921774 35 H 5.999229 7.050548 9.126270 8.866195 9.894428 36 H 1.080597 2.085192 4.450153 3.861633 4.914793 37 H 4.829346 3.479497 1.077151 2.227078 2.930853 38 H 6.192230 4.832309 2.704946 2.735570 2.158525 39 H 8.138337 6.859892 5.045625 4.640085 3.394282 40 H 6.933634 6.173892 5.897969 4.612335 3.394989 41 H 4.460975 3.762819 4.053942 2.659028 2.141221 42 H 2.691027 3.886512 6.089346 5.901556 7.094179 43 H 2.826470 3.561693 5.291472 5.482140 6.803185 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784412 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445291 1.428062 2.447360 3.709089 32 H 12.434484 13.670137 13.855002 12.829436 11.508844 33 H 9.625350 10.974671 11.514447 10.804065 9.431888 34 H 8.922503 10.199219 10.576863 9.754714 8.413716 35 H 11.135173 12.155803 12.068030 10.938046 9.798235 36 H 6.238312 7.306443 7.293370 6.203437 4.908013 37 H 2.876397 4.206573 5.251145 5.289065 4.302187 38 H 1.080425 2.124620 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140717 1.079733 42 H 8.292255 9.440301 9.551290 8.536435 7.252309 43 H 7.806045 9.058883 9.422069 8.615493 7.289914 31 32 33 34 35 31 C 0.000000 32 H 15.206751 0.000000 33 H 12.933983 4.153353 0.000000 34 H 11.961160 4.989877 3.570836 0.000000 35 H 13.271852 5.609252 7.027141 4.251741 0.000000 36 H 8.608660 6.637569 5.409974 4.506866 5.821173 37 H 6.581511 10.688774 7.349300 6.961833 10.046831 38 H 4.567919 12.460945 9.366706 8.833903 11.410952 39 H 2.664446 14.569334 11.702415 11.008906 13.118499 40 H 2.667201 13.146665 11.418691 10.270954 11.058452 41 H 4.585073 10.736545 8.981004 7.865048 8.941989 42 H 10.873268 4.576695 3.828177 4.524067 6.135249 43 H 10.797528 5.146774 2.781333 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590559 2.205567 0.000000 39 H 8.304413 4.648919 2.447809 0.000000 40 H 6.525640 6.310309 4.944785 4.290253 0.000000 41 H 4.099318 4.782045 4.286275 4.943659 2.474106 42 H 2.673875 7.060798 8.459038 10.369215 8.875024 43 H 3.380084 6.114648 7.755221 9.875773 9.147377 41 42 43 41 H 0.000000 42 H 6.515768 0.000000 43 H 6.776070 1.779837 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): 0.3357452 0.0584791 0.0557241 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 2822.9051111388 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 = 2822.8698934682 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000089 0.000050 -0.000027 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2280. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2051 648. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3230 1777. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000355 -0.000000114 -0.000000323 2 9 -0.000001651 0.000001432 0.000000639 3 9 0.000000108 -0.000000193 -0.000000071 4 8 -0.000001049 -0.000000002 -0.000000433 5 1 -0.000001213 0.000000344 -0.000000125 6 7 -0.000001926 -0.000000214 -0.000000930 7 7 -0.000000890 -0.000000325 -0.000000647 8 7 -0.000001175 -0.000000413 -0.000000823 9 7 0.000000569 -0.000000064 0.000000179 10 7 0.000003100 -0.000000312 0.000000866 11 6 -0.000001723 -0.000000268 -0.000000800 12 6 -0.000001667 -0.000000382 -0.000000865 13 6 -0.000000585 -0.000000526 -0.000000691 14 6 -0.000000647 -0.000000080 -0.000000338 15 6 -0.000000612 0.000000480 0.000000053 16 6 -0.000001146 0.000000664 0.000000204 17 6 -0.000001137 0.000001118 0.000000542 18 6 -0.000000629 0.000001276 0.000000746 19 6 -0.000000197 0.000000324 0.000000616 20 6 -0.000000112 0.000000647 0.000000261 21 6 -0.000000016 0.000000022 -0.000000172 22 6 -0.000000053 -0.000000272 -0.000000110 23 6 -0.000000114 -0.000000156 -0.000000103 24 6 0.000000630 -0.000000220 0.000000174 25 6 0.000001100 -0.000000201 0.000000178 26 6 0.000001105 -0.000000253 0.000000187 27 6 0.000001612 -0.000000367 0.000000294 28 6 0.000002147 -0.000000247 0.000000527 29 6 0.000002173 -0.000000192 0.000000568 30 6 0.000001617 -0.000000180 0.000000452 31 6 0.000002662 -0.000000264 0.000000774 32 1 -0.000001665 -0.000000163 -0.000000739 33 1 -0.000001840 -0.000000390 -0.000001031 34 1 -0.000001484 0.000000714 0.000000090 35 1 -0.000000717 0.000001420 0.000000960 36 1 0.000000328 -0.000000089 0.000000030 37 1 -0.000000118 -0.000000205 -0.000000192 38 1 0.000000685 -0.000000303 0.000000005 39 1 0.000001610 -0.000000357 0.000000305 40 1 0.000002553 -0.000000164 0.000000775 41 1 0.000001639 -0.000000119 0.000000487 42 1 -0.000000248 -0.000000607 -0.000000616 43 1 -0.000000670 -0.000000799 -0.000000904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003100 RMS 0.000000891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000053 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= 1.32D-11 DEPred=-2.61D-11 R=-5.05D-01 Trust test=-5.05D-01 RLast= 1.99D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07559 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-4.99451974D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44487 0.55513 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 -0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 0.00000 0.00000 -0.00000 0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 -0.00000 -0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 0.00000 -0.00000 0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 -0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 -0.00000 -0.00000 0.00000 -0.00000 2.54132 R12 2.71830 0.00000 -0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 -0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 -0.00000 0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 -0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 -0.00000 0.00000 -0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 0.00000 0.00000 -0.00000 0.00000 2.63478 R24 2.62752 -0.00000 -0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 -0.00000 -0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 -0.00000 -0.00000 0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 -0.00000 0.00000 -0.00000 2.05050 R30 2.57459 -0.00000 -0.00000 0.00000 -0.00000 2.57459 R31 2.60928 0.00000 0.00000 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0.00000 2.10600 A60 2.07250 -0.00000 -0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 -0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 0.00000 -0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 0.00000 -0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 -0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 -0.00000 0.00000 2.09432 A67 2.08902 -0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 -0.00000 0.00000 -0.00000 2.09261 A69 2.10156 0.00000 -0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 -0.00000 0.00000 2.10491 A71 2.07750 0.00000 -0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 -0.00000 0.00000 -0.00000 2.10078 A73 3.14096 0.00000 -0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 -0.00000 -0.00000 -0.00000 3.14132 D1 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08383 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D4 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0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 -0.00000 0.00000 3.13805 D60 -0.06331 0.00000 -0.00000 0.00000 0.00000 -0.06331 D61 0.06371 0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 0.00000 -0.00000 0.00000 -0.00000 -3.13765 D63 -3.10149 -0.00000 -0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 0.00000 0.00000 -0.00000 0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 -0.00000 -0.00000 0.00000 -0.00000 3.03552 D69 3.03706 -0.00000 -0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 -0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 -0.00000 0.00000 -3.10669 D73 -3.06735 -0.00000 -0.00000 0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 -0.00000 0.00000 0.01637 D75 0.00507 0.00000 -0.00000 0.00000 0.00000 0.00507 D76 3.13564 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12823 0.00000 -0.00001 0.00000 -0.00001 -3.12824 D78 0.00235 -0.00000 -0.00000 -0.00000 -0.00000 0.00234 D79 -3.07497 -0.00000 -0.00005 -0.00000 -0.00005 -3.07502 D80 0.06717 -0.00000 -0.00005 -0.00000 -0.00005 0.06712 D81 0.07822 -0.00000 -0.00006 0.00000 -0.00006 0.07817 D82 -3.06282 -0.00000 -0.00006 0.00000 -0.00005 -3.06288 D83 -3.13840 0.00000 0.00000 -0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 -0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 -0.00000 -0.00000 -0.00000 0.00265 D86 -3.13318 -0.00000 -0.00001 -0.00000 -0.00001 -3.13319 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 -0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 -0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 -0.00000 0.00000 -0.00000 -3.14069 D93 3.13501 0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00475 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14128 D97 3.13874 0.00000 0.00000 -0.00000 0.00000 3.13874 D98 -0.00214 0.00000 0.00000 -0.00000 0.00000 -0.00214 D99 0.00123 0.00000 -0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 -0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 -0.00000 0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 -0.00000 0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00004 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 0.000033 0.000004 NO Predicted change in Energy=-2.790717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233469 5.334818 7.763214 2 9 0 -0.209878 7.357468 1.458842 3 9 0 3.035397 10.100011 4.839445 4 8 0 2.786672 5.893093 5.091416 5 1 0 1.841211 5.708171 5.039598 6 7 0 4.846986 6.242485 1.499959 7 7 0 4.806166 8.242545 2.548197 8 7 0 4.711674 7.233155 3.441763 9 7 0 1.918372 7.707937 8.768186 10 7 0 -0.159765 9.190521 15.909508 11 6 0 4.889054 7.595861 1.403999 12 6 0 4.725126 6.052915 2.797280 13 6 0 4.466992 7.506985 4.832560 14 6 0 2.978494 7.285975 5.179772 15 6 0 2.077014 8.054428 4.163792 16 6 0 1.283489 7.344932 3.263289 17 6 0 0.549889 8.050028 2.326598 18 6 0 0.525052 9.443467 2.307306 19 6 0 1.348625 10.127442 3.174048 20 6 0 2.124195 9.440051 4.058440 21 6 0 2.626815 7.812876 6.505994 22 6 0 2.252293 7.097362 7.625952 23 6 0 1.777277 5.495467 9.377437 24 6 0 1.657971 6.836585 9.749516 25 6 0 1.270648 7.320232 11.080424 26 6 0 1.068404 6.441366 12.147570 27 6 0 0.700320 6.918353 13.391496 28 6 0 0.530014 8.292023 13.583792 29 6 0 0.732241 9.179786 12.523067 30 6 0 1.099781 8.692671 11.283586 31 6 0 0.149372 8.788415 14.867564 32 1 0 4.989788 8.118153 0.467345 33 1 0 4.646967 5.111121 3.311737 34 1 0 1.269192 6.266408 3.229059 35 1 0 -0.182926 9.937141 1.649699 36 1 0 2.643805 8.886337 6.628801 37 1 0 1.608230 4.622607 9.985543 38 1 0 1.201772 5.377086 12.017797 39 1 0 0.545729 6.235934 14.214102 40 1 0 0.599872 10.240730 12.676265 41 1 0 1.258037 9.368505 10.456526 42 1 0 4.749551 8.536194 5.018571 43 1 0 5.061614 6.838365 5.451948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057348 0.000000 3 F 5.647883 5.429717 0.000000 4 O 2.784998 4.931460 4.221790 0.000000 5 H 2.776931 4.443980 4.555700 0.964768 0.000000 6 N 6.847094 5.178489 5.414290 4.155181 4.674314 7 N 6.501542 5.208719 3.440294 4.008272 4.628292 8 N 5.331053 5.307458 3.603094 2.867535 3.621907 9 N 2.596334 7.620944 4.733368 4.191210 4.231712 10 N 9.325027 14.566548 11.557790 11.686986 11.588167 11 C 7.252866 5.104796 4.637791 4.573452 5.105908 12 C 5.602189 5.277077 4.837832 3.007691 3.669306 13 C 4.277344 5.768660 2.961975 2.344169 3.189564 14 C 3.322085 4.900627 2.835112 1.408801 1.950007 15 C 4.514045 3.610039 2.357841 2.456719 2.515464 16 C 5.019197 2.342292 3.625453 2.776588 2.478974 17 C 6.305839 1.345320 4.085901 4.159300 3.809485 18 C 7.040356 2.368841 3.625549 5.046914 4.811458 19 C 6.694225 3.611595 2.370549 4.865593 4.822124 20 C 5.530844 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645538 4.170585 2.856518 2.964467 23 C 1.685121 8.373767 6.586202 4.421194 4.343521 24 C 2.555758 8.514426 6.054424 4.884879 4.846672 25 C 3.984066 9.734895 7.056297 6.340605 6.278205 26 C 4.669519 10.803802 8.406155 7.283019 7.187355 27 C 6.044476 11.975371 9.418764 8.619476 8.515890 28 C 6.747292 12.183400 9.274123 9.108668 9.022128 29 C 6.300291 11.252799 8.073994 8.381675 8.323715 30 C 4.995342 10.001178 6.874166 7.001871 6.960197 31 C 8.169613 13.489643 10.517252 10.531444 10.437391 32 H 8.280940 5.347732 5.182921 5.584500 6.052029 33 H 5.068595 5.662882 5.460777 2.690620 3.348766 34 H 4.728240 2.551809 4.517670 2.431148 1.979112 35 H 8.024675 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197304 3.368007 3.642864 37 H 2.415970 9.137264 7.649907 5.191853 5.069033 38 H 4.378089 10.835414 8.786179 7.124109 7.015252 39 H 6.728628 12.826747 10.440964 9.400147 9.280535 40 H 7.132649 11.610317 8.207760 9.011879 8.966810 41 H 4.947325 9.335810 5.936809 6.572642 6.563630 42 H 4.910452 6.217476 2.327216 3.293051 4.056673 43 H 3.949811 6.633475 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971916 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528003 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802109 14.340058 13 C 3.584631 2.423716 1.438460 4.693080 12.121879 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177075 2.852587 4.620137 12.010651 16 C 4.125922 3.704905 3.434647 5.553264 12.861416 17 C 4.734511 4.266388 4.385355 6.594227 13.649167 18 C 5.438493 4.452884 4.868293 6.833475 13.621778 19 C 5.489444 3.987370 4.445073 6.121520 12.858655 20 C 4.917707 3.302700 3.456260 5.022379 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855351 1.337537 8.877874 23 C 8.487390 7.959844 6.845617 2.299155 7.750710 24 C 8.864421 7.984163 7.019268 1.337936 6.840371 25 C 10.282852 9.281673 8.378388 2.432346 5.372533 26 C 11.299949 10.457681 9.470556 3.707679 4.818551 27 C 12.611911 11.669987 10.732533 4.845832 3.498982 28 C 12.994456 11.835214 11.021263 5.045667 2.586899 29 C 12.127150 10.815420 10.104224 4.203852 3.501967 30 C 10.759382 9.499838 8.756149 2.822592 4.820111 31 C 14.395909 13.181446 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313439 33 H 2.145351 3.227097 2.126999 6.630348 14.087229 34 H 3.973785 4.108391 3.581973 5.760328 13.091453 35 H 6.242830 5.345091 5.871980 7.749688 14.279360 36 H 6.176486 4.662790 4.143224 2.547910 9.699693 37 H 9.225978 8.868194 7.698531 3.331277 7.686678 38 H 11.165188 10.529760 9.450543 4.062801 5.616180 39 H 13.422007 12.580587 11.592793 5.805940 3.478751 40 H 12.606893 11.147350 10.546490 4.840099 3.483368 41 H 10.142615 8.740634 8.105198 2.458459 5.637096 42 H 4.201337 2.488410 2.045891 4.770869 11.964198 43 H 4.002419 3.235544 2.078259 4.651189 11.922919 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242962 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705582 3.552965 2.559184 1.394264 17 C 4.459351 4.652162 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698575 5.305138 4.397916 3.841008 2.409882 20 C 4.253415 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524658 3.588276 2.558660 3.596283 23 C 8.813087 7.231806 5.651254 4.719029 5.815515 24 C 8.981317 7.639056 5.702324 4.777897 5.732282 25 C 10.334506 9.063663 7.020491 6.142932 7.002076 26 C 11.461001 10.047410 8.136051 7.274065 8.207312 27 C 12.716312 11.365979 9.369616 8.529809 9.398749 28 C 12.955046 11.788190 9.628092 8.811058 9.549139 29 C 11.975874 10.968655 8.711517 7.909245 8.541213 30 C 10.638036 9.598376 7.372903 6.539488 7.214832 31 C 14.323210 13.195160 10.999328 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489340 3.786313 2.786846 2.173320 35 H 5.591685 6.363421 6.136611 5.429979 3.869444 36 H 5.831383 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964417 6.560898 5.662737 6.774211 38 H 11.453022 9.893872 8.174703 7.318414 8.343836 39 H 13.594580 12.159140 10.247205 9.414885 10.327657 40 H 12.347323 11.495645 9.162515 8.401537 8.912017 41 H 9.913364 9.037582 6.737332 5.927988 6.480434 42 H 3.737488 3.331878 1.083380 2.173862 2.846963 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253570 2.981752 22 C 4.475790 5.647026 6.064286 5.460536 4.269864 23 C 6.406804 7.599117 8.193992 7.753771 6.631125 24 C 6.516886 7.602631 7.966545 7.359499 6.275647 25 C 7.817184 8.813714 9.057132 8.390310 7.384472 26 C 8.932701 9.965347 10.302361 9.705143 8.691423 27 C 10.153947 11.123636 11.369529 10.729157 9.772017 28 C 10.391222 11.259812 11.335121 10.601965 9.725827 29 C 9.455900 10.260486 10.221263 9.417120 8.582259 30 C 8.134820 8.996832 9.025940 8.239242 7.335579 31 C 11.748576 12.569067 12.582937 11.830872 11.007348 32 H 4.706573 4.813956 5.007572 4.962011 4.780691 33 H 4.037975 5.137482 6.063686 6.005123 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389825 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259835 8.457348 9.130678 8.761682 7.655360 38 H 8.973322 10.074170 10.549267 10.039888 8.983869 39 H 11.031522 12.025128 12.331281 11.733341 10.765472 40 H 9.872035 10.579096 10.399833 9.532345 8.788148 41 H 7.472493 8.266534 8.182461 7.322478 6.456845 42 H 4.063706 5.012010 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103746 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380772 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011411 4.719847 3.011788 2.500890 1.397179 27 C 7.205671 5.973455 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202866 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092274 4.153502 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213697 32 H 6.491697 7.731853 9.827942 9.944955 11.274136 33 H 4.645834 5.319029 6.721276 7.304541 8.753982 34 H 3.869497 4.581445 6.217318 6.556876 7.921773 35 H 5.999229 7.050548 9.126269 8.866194 9.894426 36 H 1.080597 2.085192 4.450153 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930855 38 H 6.192236 4.832313 2.704944 2.735571 2.158525 39 H 8.138341 6.859894 5.045625 4.640085 3.394282 40 H 6.933629 6.173890 5.897971 4.612335 3.394989 41 H 4.460968 3.762816 4.053944 2.659028 2.141221 42 H 2.691027 3.886512 6.089346 5.901557 7.094180 43 H 2.826470 3.561693 5.291475 5.482142 6.803188 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447360 3.709089 32 H 12.434490 13.670141 13.855000 12.829427 11.508835 33 H 9.625363 10.974683 11.514450 10.804060 9.431882 34 H 8.922487 10.199205 10.576862 9.754726 8.413730 35 H 11.135150 12.155781 12.068027 10.938064 9.798256 36 H 6.238316 7.306445 7.293368 6.203431 4.908007 37 H 2.876397 4.206575 5.251149 5.289070 4.302192 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292272 9.440315 9.551289 8.536418 7.252290 43 H 7.806068 9.058902 9.422071 8.615477 7.289895 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933986 4.153353 0.000000 34 H 11.961158 4.989876 3.570838 0.000000 35 H 13.271847 5.609247 7.027141 4.251741 0.000000 36 H 8.608658 6.637567 5.409975 4.506865 5.821173 37 H 6.581516 10.688773 7.349302 6.961832 10.046830 38 H 4.567918 12.460958 9.366728 8.833876 11.410913 39 H 2.664446 14.569343 11.702432 11.008883 13.118464 40 H 2.667201 13.146651 11.418680 10.270975 11.058485 41 H 4.585073 10.736531 8.980990 7.865075 8.942031 42 H 10.873266 4.576695 3.828176 4.524067 6.135249 43 H 10.797529 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590567 2.205562 0.000000 39 H 8.304417 4.648919 2.447809 0.000000 40 H 6.525631 6.310315 4.944784 4.290253 0.000000 41 H 4.099307 4.782051 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459070 10.369238 8.874995 43 H 3.380085 6.114648 7.755262 9.875803 9.147348 41 42 43 41 H 0.000000 42 H 6.515732 0.000000 43 H 6.776032 1.779837 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): 0.3357451 0.0584791 0.0557241 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 2822.9051742010 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 = 2822.8699565278 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3198. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2861 542. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3198. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2772 97. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000489 -0.000000141 -0.000000352 2 9 -0.000001627 0.000001466 0.000000665 3 9 0.000000178 -0.000000101 -0.000000012 4 8 -0.000001068 -0.000000001 -0.000000394 5 1 -0.000001171 0.000000343 -0.000000125 6 7 -0.000001993 -0.000000231 -0.000000923 7 7 -0.000001032 -0.000000338 -0.000000684 8 7 -0.000001104 -0.000000446 -0.000000770 9 7 0.000000561 -0.000000089 0.000000120 10 7 0.000003103 -0.000000312 0.000000865 11 6 -0.000001571 -0.000000248 -0.000000786 12 6 -0.000001693 -0.000000358 -0.000000911 13 6 -0.000000595 -0.000000531 -0.000000665 14 6 -0.000000597 -0.000000085 -0.000000326 15 6 -0.000000659 0.000000449 0.000000043 16 6 -0.000001150 0.000000728 0.000000199 17 6 -0.000001139 0.000001085 0.000000526 18 6 -0.000000642 0.000001208 0.000000737 19 6 -0.000000188 0.000000433 0.000000591 20 6 -0.000000193 0.000000535 0.000000227 21 6 -0.000000019 -0.000000068 -0.000000140 22 6 0.000000039 -0.000000163 -0.000000085 23 6 -0.000000017 -0.000000163 -0.000000087 24 6 0.000000549 -0.000000208 0.000000106 25 6 0.000001107 -0.000000202 0.000000213 26 6 0.000001116 -0.000000258 0.000000178 27 6 0.000001637 -0.000000312 0.000000329 28 6 0.000002145 -0.000000261 0.000000533 29 6 0.000002132 -0.000000201 0.000000590 30 6 0.000001611 -0.000000181 0.000000446 31 6 0.000002668 -0.000000283 0.000000739 32 1 -0.000001664 -0.000000164 -0.000000740 33 1 -0.000001853 -0.000000389 -0.000001013 34 1 -0.000001488 0.000000737 0.000000096 35 1 -0.000000723 0.000001414 0.000000956 36 1 0.000000345 -0.000000096 0.000000026 37 1 -0.000000112 -0.000000206 -0.000000189 38 1 0.000000719 -0.000000305 0.000000005 39 1 0.000001631 -0.000000348 0.000000303 40 1 0.000002534 -0.000000175 0.000000769 41 1 0.000001610 -0.000000122 0.000000471 42 1 -0.000000227 -0.000000620 -0.000000620 43 1 -0.000000670 -0.000000792 -0.000000912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000024 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= -1.55D-11 DEPred=-2.79D-11 R= 5.54D-01 Trust test= 5.54D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-3.99310845D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57459 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 -0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 -0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 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2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 -0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 0.00000 0.00000 0.00000 0.00000 3.13363 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 -0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35855 0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 -0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 0.00000 0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 0.00000 0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 -0.00000 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-3.10149 D64 0.09958 -0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10669 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07502 -0.00000 0.00000 -0.00000 -0.00000 -3.07502 D80 0.06712 -0.00000 0.00000 -0.00000 -0.00000 0.06712 D81 0.07817 -0.00000 0.00000 -0.00000 -0.00000 0.07817 D82 -3.06288 -0.00000 0.00000 -0.00000 -0.00000 -3.06288 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.923460D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233470 5.334817 7.763214 2 9 0 -0.209879 7.357467 1.458843 3 9 0 3.035397 10.100011 4.839444 4 8 0 2.786672 5.893093 5.091416 5 1 0 1.841212 5.708171 5.039599 6 7 0 4.846985 6.242486 1.499958 7 7 0 4.806165 8.242546 2.548197 8 7 0 4.711675 7.233155 3.441763 9 7 0 1.918372 7.707937 8.768186 10 7 0 -0.159765 9.190521 15.909508 11 6 0 4.889053 7.595862 1.403999 12 6 0 4.725126 6.052916 2.797279 13 6 0 4.466992 7.506985 4.832559 14 6 0 2.978495 7.285975 5.179772 15 6 0 2.077014 8.054428 4.163792 16 6 0 1.283489 7.344931 3.263290 17 6 0 0.549888 8.050027 2.326599 18 6 0 0.525052 9.443467 2.307306 19 6 0 1.348625 10.127441 3.174047 20 6 0 2.124196 9.440051 4.058440 21 6 0 2.626815 7.812876 6.505994 22 6 0 2.252293 7.097362 7.625952 23 6 0 1.777278 5.495467 9.377437 24 6 0 1.657972 6.836584 9.749517 25 6 0 1.270648 7.320232 11.080424 26 6 0 1.068402 6.441365 12.147570 27 6 0 0.700318 6.918353 13.391496 28 6 0 0.530013 8.292024 13.583792 29 6 0 0.732243 9.179786 12.523067 30 6 0 1.099783 8.692671 11.283586 31 6 0 0.149371 8.788415 14.867563 32 1 0 4.989786 8.118154 0.467344 33 1 0 4.646967 5.111121 3.311736 34 1 0 1.269192 6.266407 3.229059 35 1 0 -0.182927 9.937141 1.649700 36 1 0 2.643805 8.886337 6.628801 37 1 0 1.608231 4.622607 9.985543 38 1 0 1.201769 5.377086 12.017797 39 1 0 0.545726 6.235934 14.214102 40 1 0 0.599875 10.240730 12.676265 41 1 0 1.258040 9.368505 10.456527 42 1 0 4.749551 8.536194 5.018571 43 1 0 5.061614 6.838365 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057348 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776930 4.443981 4.555700 0.964768 0.000000 6 N 6.847094 5.178489 5.414289 4.155181 4.674315 7 N 6.501542 5.208719 3.440293 4.008272 4.628293 8 N 5.331053 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620944 4.733369 4.191210 4.231711 10 N 9.325027 14.566548 11.557791 11.686986 11.588166 11 C 7.252866 5.104796 4.637789 4.573452 5.105909 12 C 5.602189 5.277077 4.837831 3.007692 3.669307 13 C 4.277344 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514045 3.610039 2.357841 2.456719 2.515465 16 C 5.019198 2.342292 3.625453 2.776587 2.478975 17 C 6.305839 1.345320 4.085901 4.159300 3.809485 18 C 7.040357 2.368841 3.625549 5.046914 4.811459 19 C 6.694225 3.611595 2.370548 4.865592 4.822124 20 C 5.530844 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645538 4.170586 2.856519 2.964466 23 C 1.685122 8.373766 6.586203 4.421195 4.343520 24 C 2.555758 8.514426 6.054426 4.884879 4.846671 25 C 3.984066 9.734894 7.056298 6.340606 6.278204 26 C 4.669519 10.803801 8.406156 7.283019 7.187354 27 C 6.044476 11.975370 9.418765 8.619476 8.515889 28 C 6.747293 12.183399 9.274124 9.108668 9.022127 29 C 6.300291 11.252799 8.073995 8.381675 8.323714 30 C 4.995342 10.001178 6.874167 7.001872 6.960196 31 C 8.169613 13.489642 10.517253 10.531444 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068596 5.662882 5.460776 2.690620 3.348767 34 H 4.728240 2.551809 4.517670 2.431148 1.979113 35 H 8.024675 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137264 7.649908 5.191854 5.069032 38 H 4.378089 10.835412 8.786180 7.124110 7.015251 39 H 6.728628 12.826745 10.440965 9.400148 9.280534 40 H 7.132649 11.610317 8.207760 9.011880 8.966810 41 H 4.947325 9.335811 5.936810 6.572642 6.563630 42 H 4.910452 6.217476 2.327216 3.293051 4.056673 43 H 3.949811 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802109 14.340058 13 C 3.584631 2.423716 1.438460 4.693080 12.121880 14 C 4.256894 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177075 2.852587 4.620138 12.010651 16 C 4.125921 3.704905 3.434647 5.553264 12.861416 17 C 4.734510 4.266388 4.385355 6.594227 13.649167 18 C 5.438492 4.452883 4.868293 6.833475 13.621778 19 C 5.489442 3.987368 4.445072 6.121520 12.858655 20 C 4.917706 3.302698 3.456259 5.022379 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487391 7.959845 6.845617 2.299156 7.750710 24 C 8.864422 7.984163 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378389 2.432346 5.372533 26 C 11.299950 10.457681 9.470557 3.707679 4.818551 27 C 12.611911 11.669988 10.732534 4.845832 3.498982 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127150 10.815420 10.104224 4.203852 3.501967 30 C 10.759382 9.499837 8.756149 2.822592 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087229 34 H 3.973785 4.108391 3.581973 5.760327 13.091453 35 H 6.242829 5.345090 5.871980 7.749688 14.279360 36 H 6.176486 4.662789 4.143225 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686678 38 H 11.165189 10.529761 9.450545 4.062801 5.616180 39 H 13.422008 12.580587 11.592794 5.805940 3.478751 40 H 12.606892 11.147349 10.546489 4.840099 3.483368 41 H 10.142615 8.740633 8.105197 2.458459 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002419 3.235544 2.078259 4.651190 11.922920 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705582 3.552965 2.559184 1.394264 17 C 4.459350 4.652162 4.681713 3.823938 2.389019 18 C 4.824325 5.420012 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452870 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231807 5.651255 4.719029 5.815515 24 C 8.981317 7.639056 5.702324 4.777897 5.732282 25 C 10.334507 9.063664 7.020492 6.142932 7.002076 26 C 11.461001 10.047411 8.136052 7.274066 8.207312 27 C 12.716312 11.365980 9.369617 8.529810 9.398749 28 C 12.955046 11.788190 9.628092 8.811059 9.549139 29 C 11.975874 10.968655 8.711517 7.909245 8.541213 30 C 10.638035 9.598376 7.372903 6.539488 7.214832 31 C 14.323209 13.195160 10.999328 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489340 3.786313 2.786846 2.173320 35 H 5.591684 6.363421 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964418 6.560899 5.662737 6.774211 38 H 11.453023 9.893874 8.174704 7.318415 8.343836 39 H 13.594580 12.159141 10.247206 9.414885 10.327656 40 H 12.347322 11.495645 9.162515 8.401537 8.912017 41 H 9.913363 9.037582 6.737332 5.927988 6.480434 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475790 5.647026 6.064286 5.460536 4.269865 23 C 6.406804 7.599117 8.193993 7.753771 6.631125 24 C 6.516885 7.602631 7.966545 7.359500 6.275648 25 C 7.817184 8.813714 9.057132 8.390310 7.384473 26 C 8.932700 9.965346 10.302360 9.705142 8.691423 27 C 10.153946 11.123636 11.369529 10.729157 9.772017 28 C 10.391221 11.259812 11.335121 10.601965 9.725827 29 C 9.455900 10.260486 10.221263 9.417120 8.582260 30 C 8.134821 8.996833 9.025941 8.239242 7.335580 31 C 11.748576 12.569066 12.582936 11.830872 11.007348 32 H 4.706572 4.813955 5.007571 4.962008 4.780689 33 H 4.037975 5.137482 6.063685 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857247 4.845082 3.892705 2.680177 37 H 7.259835 8.457348 9.130678 8.761682 7.655360 38 H 8.973321 10.074169 10.549266 10.039888 8.983870 39 H 11.031521 12.025127 12.331280 11.733341 10.765472 40 H 9.872036 10.579096 10.399833 9.532345 8.788148 41 H 7.472493 8.266534 8.182462 7.322479 6.456846 42 H 4.063706 5.012010 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011411 4.719847 3.011788 2.500890 1.397179 27 C 7.205671 5.973455 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092274 4.153502 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213698 32 H 6.491696 7.731853 9.827942 9.944955 11.274135 33 H 4.645834 5.319029 6.721277 7.304542 8.753983 34 H 3.869497 4.581445 6.217318 6.556875 7.921772 35 H 5.999229 7.050548 9.126269 8.866194 9.894425 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192237 4.832313 2.704944 2.735571 2.158525 39 H 8.138341 6.859894 5.045625 4.640085 3.394282 40 H 6.933629 6.173890 5.897971 4.612335 3.394989 41 H 4.460968 3.762816 4.053944 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901558 7.094180 43 H 2.826470 3.561694 5.291475 5.482143 6.803188 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434490 13.670141 13.854999 12.829427 11.508835 33 H 9.625364 10.974684 11.514451 10.804060 9.431882 34 H 8.922486 10.199204 10.576861 9.754725 8.413730 35 H 11.135149 12.155780 12.068026 10.938064 9.798256 36 H 6.238316 7.306445 7.293368 6.203431 4.908007 37 H 2.876397 4.206575 5.251150 5.289070 4.302192 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292273 9.440316 9.551289 8.536418 7.252289 43 H 7.806069 9.058904 9.422071 8.615477 7.289895 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933986 4.153353 0.000000 34 H 11.961158 4.989876 3.570838 0.000000 35 H 13.271847 5.609245 7.027140 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821172 37 H 6.581516 10.688773 7.349303 6.961832 10.046830 38 H 4.567918 12.460958 9.366729 8.833875 11.410912 39 H 2.664446 14.569343 11.702434 11.008882 13.118463 40 H 2.667201 13.146650 11.418680 10.270975 11.058485 41 H 4.585073 10.736530 8.980990 7.865076 8.942032 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797530 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590568 2.205562 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525630 6.310315 4.944784 4.290253 0.000000 41 H 4.099306 4.782051 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459071 10.369239 8.874995 43 H 3.380085 6.114649 7.755264 9.875805 9.147348 41 42 43 41 H 0.000000 42 H 6.515731 0.000000 43 H 6.776031 1.779838 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): 0.3357451 0.0584791 0.0557241 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 2822.9051736917 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 = 2822.8699560175 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 998. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2800 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 998. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2454 1652. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 1 cycles NFock= 1 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 -0.000000532 -0.000000131 -0.000000254 2 9 -0.000001635 0.000001444 0.000000631 3 9 0.000000278 -0.000000019 0.000000109 4 8 -0.000001072 0.000000027 -0.000000360 5 1 -0.000001172 0.000000329 -0.000000151 6 7 -0.000001966 -0.000000243 -0.000000936 7 7 -0.000001034 -0.000000365 -0.000000676 8 7 -0.000001135 -0.000000422 -0.000000786 9 7 0.000000563 -0.000000145 0.000000149 10 7 0.000003118 -0.000000331 0.000000840 11 6 -0.000001543 -0.000000248 -0.000000775 12 6 -0.000001710 -0.000000344 -0.000000901 13 6 -0.000000627 -0.000000510 -0.000000658 14 6 -0.000000613 -0.000000045 -0.000000363 15 6 -0.000000611 0.000000304 0.000000109 16 6 -0.000001098 0.000000724 0.000000229 17 6 -0.000001145 0.000001147 0.000000533 18 6 -0.000000696 0.000001106 0.000000696 19 6 -0.000000254 0.000000734 0.000000523 20 6 -0.000000249 0.000000327 0.000000190 21 6 -0.000000041 -0.000000110 -0.000000082 22 6 0.000000044 -0.000000137 -0.000000104 23 6 0.000000020 -0.000000178 -0.000000172 24 6 0.000000568 -0.000000150 0.000000032 25 6 0.000001100 -0.000000214 0.000000220 26 6 0.000001154 -0.000000263 0.000000127 27 6 0.000001669 -0.000000393 0.000000334 28 6 0.000002154 -0.000000287 0.000000510 29 6 0.000002122 -0.000000135 0.000000523 30 6 0.000001601 -0.000000213 0.000000394 31 6 0.000002619 -0.000000221 0.000000885 32 1 -0.000001655 -0.000000165 -0.000000743 33 1 -0.000001859 -0.000000394 -0.000001007 34 1 -0.000001490 0.000000752 0.000000095 35 1 -0.000000704 0.000001403 0.000000963 36 1 0.000000352 -0.000000111 0.000000022 37 1 -0.000000109 -0.000000175 -0.000000211 38 1 0.000000736 -0.000000286 0.000000020 39 1 0.000001648 -0.000000347 0.000000327 40 1 0.000002508 -0.000000157 0.000000779 41 1 0.000001585 -0.000000125 0.000000478 42 1 -0.000000227 -0.000000640 -0.000000627 43 1 -0.000000663 -0.000000794 -0.000000912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003118 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000040 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 Trust test= 0.00D+00 RLast= 4.74D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-3.97074758D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. 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 3.34100 -0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 -0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 -0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 -0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 -0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 -0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 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2.09310 A64 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 -0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 -0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D2 3.08384 -0.00000 0.00000 -0.00001 -0.00001 3.08383 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13363 0.00000 0.00000 -0.00001 -0.00001 3.13362 D5 -2.85364 -0.00000 0.00000 0.00000 0.00000 -2.85363 D6 -0.77750 0.00000 0.00000 0.00000 0.00000 -0.77749 D7 1.29197 0.00000 0.00000 0.00001 0.00001 1.29198 D8 0.00376 -0.00000 0.00000 -0.00000 -0.00000 0.00376 D9 3.13801 -0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 0.00000 0.00000 0.00000 0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 -0.00000 0.00000 -0.00000 -0.00000 -3.03367 D14 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 0.00000 0.00000 0.00000 0.00000 -0.12026 D20 1.74902 0.00000 0.00000 0.00000 0.00000 1.74902 D21 -0.35856 0.00000 0.00000 0.00000 0.00000 -0.35855 D22 -2.45076 0.00000 0.00000 0.00000 0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 -0.00000 0.00000 0.00000 0.00000 0.83855 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00001 0.00001 -3.08261 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88379 D32 -2.93628 -0.00000 0.00000 -0.00001 -0.00001 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00001 -0.00001 -0.85800 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98597 D38 1.24473 -0.00000 0.00000 -0.00001 -0.00001 1.24473 D39 -0.06819 -0.00000 0.00000 -0.00001 -0.00001 -0.06820 D40 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11766 D41 1.95647 -0.00000 0.00000 -0.00001 -0.00001 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 -0.00001 -0.00001 -2.20338 D44 1.03035 -0.00000 0.00000 -0.00000 -0.00000 1.03035 D45 0.09162 0.00000 0.00000 0.00000 0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97013 0.00000 0.00000 0.00000 0.00000 -1.97013 D48 1.19028 0.00000 0.00000 0.00000 0.00000 1.19029 D49 2.21915 0.00000 0.00000 0.00000 0.00000 2.21915 D50 -0.90362 0.00000 0.00000 0.00000 0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 0.00000 0.00000 -0.00963 D53 -0.02929 0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 -0.00000 -0.00000 3.04242 D55 0.04918 -0.00000 0.00000 -0.00000 -0.00000 0.04918 D56 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 -0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 0.00000 0.00000 -0.06331 D61 0.06371 -0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 0.00000 0.00000 0.00000 0.00000 -3.13765 D63 -3.10149 0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 -0.00001 -0.00001 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01636 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 -0.00000 -0.00000 3.13564 D77 -3.12824 -0.00000 0.00000 0.00001 0.00001 -3.12822 D78 0.00234 0.00000 0.00000 0.00001 0.00001 0.00235 D79 -3.07502 0.00000 0.00000 0.00010 0.00010 -3.07492 D80 0.06712 0.00000 0.00000 0.00010 0.00010 0.06721 D81 0.07817 0.00000 0.00000 0.00010 0.00010 0.07827 D82 -3.06288 0.00000 0.00000 0.00010 0.00010 -3.06278 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 0.00001 0.00001 0.00896 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13319 0.00000 0.00000 0.00001 0.00001 -3.13318 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00001 -0.00001 3.13501 D94 -0.00474 -0.00000 0.00000 -0.00001 -0.00001 -0.00475 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000388 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-2.915018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233427 5.334818 7.763205 2 9 0 -0.209859 7.357515 1.458814 3 9 0 3.035414 10.100012 4.839456 4 8 0 2.786641 5.893095 5.091410 5 1 0 1.841178 5.708185 5.039585 6 7 0 4.846987 6.242457 1.499970 7 7 0 4.806184 8.242519 2.548206 8 7 0 4.711671 7.233132 3.441772 9 7 0 1.918358 7.707939 8.768185 10 7 0 -0.159734 9.190512 15.909523 11 6 0 4.889074 7.595833 1.404010 12 6 0 4.725113 6.052891 2.797290 13 6 0 4.466982 7.506966 4.832567 14 6 0 2.978480 7.285974 5.179770 15 6 0 2.077016 8.054441 4.163787 16 6 0 1.283492 7.344956 3.263274 17 6 0 0.549906 8.050064 2.326579 18 6 0 0.525085 9.443503 2.307293 19 6 0 1.348657 10.127466 3.174044 20 6 0 2.124212 9.440064 4.058441 21 6 0 2.626801 7.812875 6.505992 22 6 0 2.252269 7.097363 7.625948 23 6 0 1.777245 5.495469 9.377430 24 6 0 1.657955 6.836586 9.749514 25 6 0 1.270642 7.320232 11.080425 26 6 0 1.068508 6.441372 12.147597 27 6 0 0.700434 6.918357 13.391527 28 6 0 0.530025 8.292019 13.583799 29 6 0 0.732142 9.179774 12.523047 30 6 0 1.099675 8.692662 11.283563 31 6 0 0.149393 8.788408 14.867575 32 1 0 4.989823 8.118123 0.467355 33 1 0 4.646937 5.111098 3.311748 34 1 0 1.269184 6.266433 3.229039 35 1 0 -0.182882 9.937187 1.649681 36 1 0 2.643803 8.886336 6.628803 37 1 0 1.608184 4.622610 9.985535 38 1 0 1.201965 5.377102 12.017843 39 1 0 0.545931 6.235944 14.214154 40 1 0 0.599694 10.240711 12.676227 41 1 0 1.257846 9.368490 10.456482 42 1 0 4.749552 8.536173 5.018579 43 1 0 5.061593 6.838341 5.451960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057358 0.000000 3 F 5.647882 5.429717 0.000000 4 O 2.784997 4.931460 4.221791 0.000000 5 H 2.776935 4.443981 4.555700 0.964768 0.000000 6 N 6.847088 5.178488 5.414304 4.155180 4.674312 7 N 6.501540 5.208713 3.440310 4.008271 4.628291 8 N 5.331048 5.307453 3.603104 2.867533 3.621905 9 N 2.596335 7.620959 4.733364 4.191210 4.231717 10 N 9.325025 14.566584 11.557792 11.686986 11.588176 11 C 7.252863 5.104794 4.637807 4.573452 5.105907 12 C 5.602181 5.277074 4.837842 3.007689 3.669303 13 C 4.277340 5.768656 2.961979 2.344169 3.189564 14 C 3.322085 4.900627 2.835113 1.408802 1.950007 15 C 4.514048 3.610039 2.357842 2.456719 2.515464 16 C 5.019204 2.342292 3.625454 2.776588 2.478975 17 C 6.305846 1.345320 4.085901 4.159301 3.809485 18 C 7.040363 2.368840 3.625549 5.046914 4.811458 19 C 6.694229 3.611595 2.370549 4.865593 4.822123 20 C 5.530846 4.067304 1.369600 3.753242 3.869066 21 C 2.806438 5.807582 2.859249 2.390010 2.682774 22 C 1.767981 6.645547 4.170582 2.856518 2.964471 23 C 1.685121 8.373786 6.586199 4.421194 4.343529 24 C 2.555758 8.514447 6.054421 4.884878 4.846679 25 C 3.984065 9.734920 7.056294 6.340605 6.278213 26 C 4.669517 10.803871 8.406146 7.283018 7.187379 27 C 6.044474 11.975439 9.418757 8.619476 8.515912 28 C 6.747291 12.183431 9.274123 9.108667 9.022135 29 C 6.300289 11.252789 8.074000 8.381673 8.323707 30 C 4.995341 10.001159 6.874172 7.001870 6.960186 31 C 8.169611 13.489677 10.517252 10.531444 10.437399 32 H 8.280938 5.347730 5.182940 5.584501 6.052028 33 H 5.068585 5.662881 5.460784 2.690617 3.348763 34 H 4.728248 2.551809 4.517670 2.431148 1.979114 35 H 8.024682 2.586863 4.534160 6.084262 5.785562 36 H 3.750808 6.099956 2.197301 3.368007 3.642865 37 H 2.415972 9.137284 7.649905 5.191854 5.069042 38 H 4.378087 10.835515 8.786163 7.124108 7.015290 39 H 6.728627 12.826841 10.440954 9.400148 9.280567 40 H 7.132647 11.610278 8.207771 9.011878 8.966794 41 H 4.947324 9.335750 5.936822 6.572639 6.563604 42 H 4.910452 6.217469 2.327219 3.293051 4.056673 43 H 3.949805 6.633473 3.888324 2.489758 3.437787 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971915 6.878477 6.033134 0.000000 10 N 15.536843 14.285791 13.527998 7.583878 0.000000 11 C 1.357426 1.316912 2.077378 7.941586 15.441612 12 C 1.316749 2.205241 1.344807 6.802105 14.340050 13 C 3.584632 2.423717 1.438460 4.693076 12.121872 14 C 4.256896 3.343742 2.455072 3.765452 11.340337 15 C 4.248758 3.177079 2.852589 4.620142 12.010663 16 C 4.125923 3.704902 3.434644 5.553274 12.861438 17 C 4.734514 4.266386 4.385353 6.594239 13.649196 18 C 5.438502 4.452888 4.868295 6.833485 13.621808 19 C 5.489456 3.987379 4.445078 6.121526 12.858676 20 C 4.917719 3.302710 3.456266 5.022382 12.071737 21 C 5.696990 4.538544 3.751298 2.372850 9.903991 22 C 6.707534 5.798045 4.855349 1.337537 8.877874 23 C 8.487384 7.959841 6.845610 2.299156 7.750707 24 C 8.864416 7.984161 7.019262 1.337936 6.840371 25 C 10.282847 9.281672 8.378382 2.432346 5.372533 26 C 11.299930 10.457660 9.470528 3.707676 4.818551 27 C 12.611893 11.669970 10.732508 4.845831 3.498983 28 C 12.994452 11.835215 11.021258 5.045668 2.586899 29 C 12.127159 10.815439 10.104238 4.203855 3.501968 30 C 10.759392 9.499858 8.756165 2.822596 4.820111 31 C 14.395906 13.181447 12.400897 6.441988 1.158837 32 H 2.145884 2.092639 3.115724 8.860356 16.313445 33 H 2.145351 3.227097 2.126999 6.630341 14.087215 34 H 3.973779 4.108384 3.581966 5.760338 13.091475 35 H 6.242838 5.345093 5.871981 7.749700 14.279396 36 H 6.176490 4.662796 4.143227 2.547910 9.699696 37 H 9.225972 8.868191 7.698525 3.331277 7.686670 38 H 11.165154 10.529722 9.450496 4.062795 5.616182 39 H 13.421982 12.580559 11.592756 5.805938 3.478751 40 H 12.606912 11.147383 10.546518 4.840104 3.483368 41 H 10.142638 8.740672 8.105234 2.458466 5.637097 42 H 4.201337 2.488410 2.045891 4.770867 11.964193 43 H 4.002419 3.235543 2.078259 4.651179 11.922902 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242964 3.201161 1.544353 0.000000 15 C 3.966656 3.589698 2.541443 1.560577 0.000000 16 C 4.064483 3.705581 3.552962 2.559184 1.394264 17 C 4.459353 4.652163 4.681710 3.823938 2.389019 18 C 4.824335 5.420017 5.066137 4.350311 2.790081 19 C 4.698589 5.305145 4.397917 3.841008 2.409882 20 C 4.253428 4.452879 3.134439 2.574346 1.390423 21 C 5.585268 4.610307 2.506033 1.469752 2.417963 22 C 6.775967 5.524655 3.588273 2.558660 3.596286 23 C 8.813084 7.231797 5.651247 4.719028 5.815521 24 C 8.981315 7.639048 5.702317 4.777897 5.732288 25 C 10.334506 9.063655 7.020484 6.142932 7.002084 26 C 11.460985 10.047383 8.136018 7.274061 8.207332 27 C 12.716298 11.365955 9.369586 8.529806 9.398769 28 C 12.955047 11.788182 9.628084 8.811059 9.549150 29 C 11.975890 10.968663 8.711533 7.909250 8.541211 30 C 10.638052 9.598386 7.372922 6.539493 7.214827 31 C 14.323212 13.195152 10.999321 10.203656 10.900712 32 H 1.077153 3.124716 4.438687 5.190841 4.706603 33 H 3.141974 1.075988 2.843494 3.317128 3.999216 34 H 4.266338 3.489334 3.786309 2.786846 2.173320 35 H 5.591693 6.363425 6.136609 5.429979 3.869444 36 H 5.831389 5.200072 2.907423 2.184688 2.662630 37 H 9.656442 7.964409 6.560893 5.662738 6.774217 38 H 11.452991 9.893829 8.174647 7.318404 8.343864 39 H 13.594557 12.159106 10.247162 9.414880 10.327683 40 H 12.347350 11.495665 9.162548 8.401545 8.912009 41 H 9.913394 9.037608 6.737377 5.927997 6.480415 42 H 3.737488 3.331878 1.083380 2.173862 2.846961 43 H 4.121827 2.788803 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393444 2.722110 2.371442 1.362412 0.000000 21 C 3.540996 4.673033 4.970436 4.253571 2.981752 22 C 4.475797 5.647033 6.064292 5.460540 4.269866 23 C 6.406817 7.599132 8.194005 7.753779 6.631129 24 C 6.516899 7.602648 7.966559 7.359508 6.275652 25 C 7.817200 8.813735 9.057150 8.390322 7.384479 26 C 8.932742 9.965401 10.302412 9.705175 8.691439 27 C 10.153987 11.123690 11.369580 10.729191 9.772034 28 C 10.391240 11.259837 11.335146 10.601983 9.725836 29 C 9.455894 10.260478 10.221255 9.417116 8.582259 30 C 8.134810 8.996818 9.025926 8.239233 7.335576 31 C 11.748597 12.569094 12.582964 11.830891 11.007359 32 H 4.706574 4.813960 5.007584 4.962028 4.780706 33 H 4.037974 5.137483 6.063689 6.005128 5.065732 34 H 1.079162 2.124414 3.390734 3.862243 3.389825 35 H 3.387269 2.134574 1.085078 2.169217 3.372231 36 H 3.943739 4.857250 4.845085 3.892707 2.680177 37 H 7.259847 8.457363 9.130691 8.761690 7.655364 38 H 8.973381 10.074249 10.549340 10.039934 8.983890 39 H 11.031577 12.025202 12.331351 11.733386 10.765495 40 H 9.872014 10.579065 10.399803 9.532327 8.788142 41 H 7.472456 8.266484 8.182412 7.322445 6.456830 42 H 4.063701 5.012004 5.101024 4.183374 2.937907 43 H 4.395572 5.620640 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380772 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523100 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546880 1.468077 0.000000 26 C 6.011406 4.719844 3.011788 2.500889 1.397179 27 C 7.205667 5.973453 4.392847 3.766669 2.414091 28 C 7.397391 6.315799 5.202864 4.253499 2.785636 29 C 6.454695 5.534330 4.955931 3.747018 2.414340 30 C 5.092280 4.153505 3.783449 2.471841 1.397876 31 C 8.775265 7.728058 6.605682 5.681542 4.213697 32 H 6.491702 7.731856 9.827940 9.944956 11.274138 33 H 4.645831 5.319022 6.721263 7.304530 8.753969 34 H 3.869500 4.581452 6.217333 6.556890 7.921790 35 H 5.999232 7.050555 9.126284 8.866211 9.894448 36 H 1.080597 2.085192 4.450153 3.861633 4.914793 37 H 4.829347 3.479497 1.077151 2.227077 2.930851 38 H 6.192225 4.832306 2.704947 2.735569 2.158524 39 H 8.138335 6.859890 5.045626 4.640084 3.394282 40 H 6.933639 6.173894 5.897967 4.612335 3.394989 41 H 4.460980 3.762821 4.053939 2.659028 2.141221 42 H 2.691028 3.886511 6.089342 5.901552 7.094174 43 H 2.826467 3.561687 5.291462 5.482128 6.803172 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784412 2.422658 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434478 13.670132 13.855004 12.829445 11.508853 33 H 9.625332 10.974653 11.514437 10.804063 9.431887 34 H 8.922530 10.199247 10.576881 9.754720 8.413719 35 H 11.135212 12.155843 12.068057 10.938055 9.798238 36 H 6.238308 7.306440 7.293370 6.203440 4.908017 37 H 2.876397 4.206572 5.251142 5.289061 4.302183 38 H 1.080425 2.124620 3.376457 3.864749 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863996 40 H 3.864481 3.399976 2.150801 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140717 1.079733 42 H 8.292236 9.440283 9.551284 8.536443 7.252318 43 H 7.806015 9.058854 9.422054 8.615493 7.289917 31 32 33 34 35 31 C 0.000000 32 H 15.206754 0.000000 33 H 12.933972 4.153353 0.000000 34 H 11.961179 4.989871 3.570833 0.000000 35 H 13.271881 5.609258 7.027144 4.251741 0.000000 36 H 8.608661 6.637575 5.409974 4.506868 5.821176 37 H 6.581509 10.688772 7.349291 6.961847 10.046846 38 H 4.567920 12.460932 9.366679 8.833940 11.411002 39 H 2.664446 14.569326 11.702393 11.008941 13.118550 40 H 2.667201 13.146679 11.418694 10.270952 11.058448 41 H 4.585074 10.736561 8.981011 7.865038 8.941972 42 H 10.873261 4.576694 3.828177 4.524062 6.135245 43 H 10.797512 5.146773 2.781333 4.432925 7.180856 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590552 2.205572 0.000000 39 H 8.304409 4.648919 2.447810 0.000000 40 H 6.525646 6.310304 4.944785 4.290253 0.000000 41 H 4.099327 4.782040 4.286275 4.943659 2.474106 42 H 2.673876 7.060795 8.459007 10.369190 8.875041 43 H 3.380082 6.114638 7.755177 9.875735 9.147388 41 42 43 41 H 0.000000 42 H 6.515793 0.000000 43 H 6.776090 1.779837 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): 0.3357456 0.0584791 0.0557240 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 2822.9046323014 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 = 2822.8694146385 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000097 0.000054 -0.000030 Rot= 1.000000 -0.000001 0.000000 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2168. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3225 3197. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2140. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2676 237. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 6 cycles NFock= 6 Conv=0.14D-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 -0.000000365 -0.000000022 -0.000000313 2 9 -0.000001700 0.000001380 0.000000595 3 9 0.000000148 -0.000000176 -0.000000051 4 8 -0.000001067 0.000000093 -0.000000452 5 1 -0.000001206 0.000000348 -0.000000109 6 7 -0.000001963 -0.000000162 -0.000000950 7 7 -0.000000848 -0.000000309 -0.000000615 8 7 -0.000001295 -0.000000424 -0.000000890 9 7 0.000000558 -0.000000097 0.000000146 10 7 0.000003093 -0.000000314 0.000000859 11 6 -0.000001738 -0.000000304 -0.000000816 12 6 -0.000001564 -0.000000388 -0.000000771 13 6 -0.000000530 -0.000000523 -0.000000592 14 6 -0.000000784 -0.000000139 -0.000000343 15 6 -0.000000577 0.000000390 -0.000000006 16 6 -0.000001114 0.000000685 0.000000239 17 6 -0.000001078 0.000001098 0.000000653 18 6 -0.000000715 0.000001177 0.000000620 19 6 -0.000000223 0.000000626 0.000000587 20 6 -0.000000032 0.000000463 0.000000355 21 6 0.000000006 0.000000019 -0.000000062 22 6 0.000000051 -0.000000281 -0.000000192 23 6 -0.000000098 -0.000000198 -0.000000098 24 6 0.000000663 -0.000000194 0.000000099 25 6 0.000001100 -0.000000186 0.000000188 26 6 0.000001078 -0.000000253 0.000000262 27 6 0.000001597 -0.000000279 0.000000308 28 6 0.000002140 -0.000000250 0.000000540 29 6 0.000002164 -0.000000258 0.000000655 30 6 0.000001623 -0.000000146 0.000000493 31 6 0.000002714 -0.000000318 0.000000612 32 1 -0.000001678 -0.000000155 -0.000000741 33 1 -0.000001859 -0.000000386 -0.000001051 34 1 -0.000001474 0.000000729 0.000000105 35 1 -0.000000734 0.000001452 0.000000948 36 1 0.000000292 -0.000000150 0.000000018 37 1 -0.000000129 -0.000000179 -0.000000211 38 1 0.000000684 -0.000000295 0.000000002 39 1 0.000001623 -0.000000342 0.000000278 40 1 0.000002545 -0.000000194 0.000000757 41 1 0.000001621 -0.000000127 0.000000494 42 1 -0.000000261 -0.000000621 -0.000000622 43 1 -0.000000667 -0.000000789 -0.000000930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003093 RMS 0.000000891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000053 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= 2.32D-11 DEPred=-2.92D-11 R=-7.96D-01 Trust test=-7.96D-01 RLast= 2.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-5.68907746D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45881 0.54119 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 -0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 0.00000 0.00000 -0.00000 0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 -0.00000 -0.00000 0.00000 -0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 -0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 -0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 -0.00000 0.00000 2.48829 R9 2.55376 -0.00000 -0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 0.00000 2.48860 R11 2.54132 -0.00000 -0.00000 0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 -0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 -0.00000 0.00000 -0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 0.00000 2.52833 R15 2.18988 0.00000 0.00000 -0.00000 0.00000 2.18988 R16 2.03552 -0.00000 -0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 -0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 -0.00000 0.00000 -0.00000 2.04729 R20 2.05648 -0.00000 -0.00000 0.00000 -0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 -0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 -0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 -0.00000 -0.00000 0.00000 -0.00000 2.61351 R26 2.03932 0.00000 -0.00000 0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 -0.00000 0.00000 -0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 -0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 0.00000 0.00000 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1.78857 A4 1.78453 -0.00000 -0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 -0.00000 0.00000 -0.00000 2.10484 A7 2.25509 0.00000 -0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 -0.00000 0.00000 1.95806 A9 2.01111 -0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 0.00000 0.00000 -0.00000 0.00000 2.15053 A11 2.12152 -0.00000 -0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 -0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 -0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 -0.00000 -0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 0.00000 -0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 -0.00000 0.00000 0.00000 1.83240 A22 1.94697 -0.00000 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D76 3.13564 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12822 0.00000 -0.00001 0.00000 -0.00001 -3.12823 D78 0.00235 -0.00000 -0.00000 0.00000 -0.00000 0.00235 D79 -3.07492 -0.00000 -0.00005 -0.00000 -0.00005 -3.07498 D80 0.06721 -0.00000 -0.00005 -0.00000 -0.00005 0.06716 D81 0.07827 -0.00000 -0.00006 0.00000 -0.00006 0.07821 D82 -3.06278 -0.00000 -0.00005 0.00000 -0.00005 -3.06283 D83 -3.13840 0.00000 0.00000 -0.00000 0.00000 -3.13840 D84 0.00896 -0.00000 -0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 -0.00000 -0.00000 -0.00000 0.00265 D86 -3.13318 -0.00000 -0.00001 -0.00000 -0.00001 -3.13319 D87 3.13862 -0.00000 -0.00000 0.00000 -0.00000 3.13862 D88 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 -0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 -0.00000 0.00000 -0.00000 -3.14069 D93 3.13501 0.00000 0.00000 0.00000 0.00000 3.13501 D94 -0.00475 0.00000 0.00000 0.00000 0.00000 -0.00475 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14128 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 -0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 -0.00000 -0.00000 0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00004 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=-2.777223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233451 5.334818 7.763210 2 9 0 -0.209867 7.357490 1.458825 3 9 0 3.035403 10.100012 4.839450 4 8 0 2.786655 5.893095 5.091413 5 1 0 1.841194 5.708178 5.039592 6 7 0 4.846987 6.242471 1.499966 7 7 0 4.806174 8.242533 2.548202 8 7 0 4.711672 7.233144 3.441768 9 7 0 1.918365 7.707938 8.768186 10 7 0 -0.159749 9.190516 15.909516 11 6 0 4.889064 7.595848 1.404005 12 6 0 4.725120 6.052903 2.797286 13 6 0 4.466985 7.506977 4.832564 14 6 0 2.978486 7.285975 5.179771 15 6 0 2.077014 8.054434 4.163788 16 6 0 1.283491 7.344943 3.263280 17 6 0 0.549898 8.050045 2.326586 18 6 0 0.525069 9.443484 2.307297 19 6 0 1.348640 10.127453 3.174044 20 6 0 2.124202 9.440057 4.058439 21 6 0 2.626806 7.812876 6.505993 22 6 0 2.252281 7.097362 7.625950 23 6 0 1.777264 5.495468 9.377434 24 6 0 1.657964 6.836585 9.749516 25 6 0 1.270646 7.320232 11.080425 26 6 0 1.068452 6.441368 12.147583 27 6 0 0.700373 6.918354 13.391511 28 6 0 0.530020 8.292021 13.583796 29 6 0 0.732196 9.179780 12.523058 30 6 0 1.099733 8.692666 11.283576 31 6 0 0.149383 8.788411 14.867570 32 1 0 4.989805 8.118138 0.467351 33 1 0 4.646953 5.111110 3.311744 34 1 0 1.269189 6.266420 3.229048 35 1 0 -0.182903 9.937162 1.649686 36 1 0 2.643800 8.886337 6.628801 37 1 0 1.608211 4.622608 9.985540 38 1 0 1.201861 5.377093 12.017819 39 1 0 0.545823 6.235938 14.214127 40 1 0 0.599790 10.240721 12.676248 41 1 0 1.257949 9.368498 10.456507 42 1 0 4.749550 8.536185 5.018576 43 1 0 5.061602 6.838354 5.451955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057356 0.000000 3 F 5.647882 5.429717 0.000000 4 O 2.784997 4.931460 4.221791 0.000000 5 H 2.776934 4.443982 4.555700 0.964768 0.000000 6 N 6.847090 5.178487 5.414297 4.155180 4.674314 7 N 6.501540 5.208715 3.440302 4.008271 4.628292 8 N 5.331049 5.307455 3.603099 2.867534 3.621907 9 N 2.596334 7.620954 4.733366 4.191210 4.231714 10 N 9.325026 14.566570 11.557791 11.686986 11.588171 11 C 7.252863 5.104793 4.637799 4.573452 5.105908 12 C 5.602184 5.277075 4.837837 3.007691 3.669305 13 C 4.277340 5.768657 2.961977 2.344169 3.189564 14 C 3.322085 4.900627 2.835113 1.408801 1.950007 15 C 4.514048 3.610039 2.357841 2.456719 2.515465 16 C 5.019203 2.342292 3.625453 2.776588 2.478975 17 C 6.305845 1.345320 4.085901 4.159301 3.809486 18 C 7.040362 2.368840 3.625549 5.046914 4.811459 19 C 6.694229 3.611595 2.370549 4.865592 4.822123 20 C 5.530846 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807581 2.859249 2.390011 2.682773 22 C 1.767981 6.645545 4.170584 2.856518 2.964469 23 C 1.685121 8.373780 6.586201 4.421194 4.343525 24 C 2.555758 8.514440 6.054423 4.884879 4.846675 25 C 3.984065 9.734911 7.056296 6.340605 6.278209 26 C 4.669518 10.803839 8.406151 7.283019 7.187366 27 C 6.044476 11.975407 9.418761 8.619476 8.515900 28 C 6.747292 12.183419 9.274123 9.108667 9.022131 29 C 6.300290 11.252799 8.073997 8.381674 8.323711 30 C 4.995341 10.001174 6.874169 7.001871 6.960192 31 C 8.169613 13.489664 10.517252 10.531444 10.437395 32 H 8.280938 5.347728 5.182930 5.584500 6.052029 33 H 5.068589 5.662882 5.460780 2.690619 3.348766 34 H 4.728246 2.551809 4.517670 2.431148 1.979114 35 H 8.024682 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099954 2.197302 3.368007 3.642864 37 H 2.415971 9.137278 7.649906 5.191854 5.069038 38 H 4.378088 10.835465 8.786172 7.124109 7.015270 39 H 6.728628 12.826795 10.440960 9.400148 9.280550 40 H 7.132648 11.610303 8.207765 9.011879 8.966802 41 H 4.947325 9.335787 5.936815 6.572640 6.563618 42 H 4.910450 6.217472 2.327217 3.293051 4.056673 43 H 3.949805 6.633474 3.888323 2.489757 3.437786 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971916 6.878476 6.033135 0.000000 10 N 15.536843 14.285789 13.528000 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941585 15.441610 12 C 1.316749 2.205242 1.344807 6.802107 14.340053 13 C 3.584632 2.423716 1.438460 4.693077 12.121875 14 C 4.256895 3.343741 2.455072 3.765452 11.340336 15 C 4.248754 3.177077 2.852587 4.620141 12.010658 16 C 4.125921 3.704903 3.434645 5.553271 12.861429 17 C 4.734511 4.266386 4.385353 6.594235 13.649185 18 C 5.438496 4.452885 4.868293 6.833482 13.621796 19 C 5.489449 3.987373 4.445074 6.121525 12.858668 20 C 4.917713 3.302704 3.456262 5.022382 12.071732 21 C 5.696989 4.538542 3.751297 2.372850 9.903990 22 C 6.707535 5.798044 4.855350 1.337537 8.877874 23 C 8.487386 7.959842 6.845612 2.299156 7.750709 24 C 8.864418 7.984162 7.019264 1.337936 6.840371 25 C 10.282849 9.281672 8.378384 2.432346 5.372533 26 C 11.299939 10.457671 9.470542 3.707678 4.818551 27 C 12.611902 11.669979 10.732520 4.845832 3.498983 28 C 12.994453 11.835214 11.021260 5.045667 2.586899 29 C 12.127153 10.815428 10.104229 4.203854 3.501967 30 C 10.759386 9.499847 8.756155 2.822594 4.820111 31 C 14.395906 13.181446 12.400898 6.441988 1.158837 32 H 2.145884 2.092639 3.115723 8.860354 16.313441 33 H 2.145351 3.227097 2.126999 6.630344 14.087221 34 H 3.973781 4.108387 3.581969 5.760335 13.091466 35 H 6.242832 5.345091 5.871979 7.749697 14.279382 36 H 6.176489 4.662793 4.143226 2.547910 9.699695 37 H 9.225974 8.868191 7.698527 3.331277 7.686674 38 H 11.165171 10.529742 9.450521 4.062798 5.616181 39 H 13.421995 12.580573 11.592775 5.805939 3.478751 40 H 12.606901 11.147365 10.546502 4.840101 3.483368 41 H 10.142625 8.740651 8.105214 2.458462 5.637097 42 H 4.201337 2.488410 2.045891 4.770867 11.964194 43 H 4.002419 3.235544 2.078259 4.651183 11.922909 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242963 3.201160 1.544353 0.000000 15 C 3.966652 3.589696 2.541443 1.560577 0.000000 16 C 4.064482 3.705581 3.552963 2.559184 1.394264 17 C 4.459350 4.652162 4.681711 3.823938 2.389019 18 C 4.824328 5.420014 5.066137 4.350311 2.790081 19 C 4.698580 5.305141 4.397916 3.841007 2.409882 20 C 4.253421 4.452875 3.134438 2.574346 1.390423 21 C 5.585265 4.610307 2.506033 1.469752 2.417963 22 C 6.775965 5.524656 3.588274 2.558660 3.596286 23 C 8.813085 7.231801 5.651249 4.719028 5.815519 24 C 8.981315 7.639051 5.702319 4.777897 5.732287 25 C 10.334506 9.063658 7.020486 6.142932 7.002081 26 C 11.460993 10.047396 8.136034 7.274063 8.207323 27 C 12.716305 11.365966 9.369601 8.529808 9.398760 28 C 12.955046 11.788185 9.628087 8.811059 9.549146 29 C 11.975881 10.968657 8.711523 7.909247 8.541214 30 C 10.638042 9.598380 7.372910 6.539490 7.214831 31 C 14.323210 13.195155 10.999323 10.203656 10.900707 32 H 1.077153 3.124716 4.438687 5.190838 4.706598 33 H 3.141974 1.075988 2.843494 3.317129 3.999215 34 H 4.266339 3.489336 3.786311 2.786846 2.173320 35 H 5.591687 6.363423 6.136610 5.429979 3.869444 36 H 5.831386 5.200072 2.907423 2.184689 2.662630 37 H 9.656442 7.964412 6.560894 5.662737 6.774216 38 H 11.453007 9.893851 8.174676 7.318410 8.343851 39 H 13.594569 12.159123 10.247184 9.414883 10.327671 40 H 12.347335 11.495653 9.162529 8.401541 8.912015 41 H 9.913378 9.037593 6.737352 5.927992 6.480427 42 H 3.737488 3.331878 1.083380 2.173862 2.846962 43 H 4.121827 2.788803 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540995 4.673032 4.970436 4.253570 2.981752 22 C 4.475795 5.647032 6.064291 5.460539 4.269866 23 C 6.406813 7.599128 8.194002 7.753777 6.631128 24 C 6.516894 7.602643 7.966555 7.359506 6.275651 25 C 7.817194 8.813727 9.057144 8.390318 7.384477 26 C 8.932722 9.965376 10.302388 9.705160 8.691432 27 C 10.153968 11.123665 11.369557 10.729176 9.772027 28 C 10.391233 11.259828 11.335137 10.601976 9.725833 29 C 9.455900 10.260486 10.221264 9.417121 8.582261 30 C 8.134818 8.996829 9.025938 8.239240 7.335579 31 C 11.748589 12.569084 12.582954 11.830884 11.007355 32 H 4.706572 4.813956 5.007576 4.962017 4.780697 33 H 4.037974 5.137482 6.063687 6.005125 5.065729 34 H 1.079162 2.124414 3.390734 3.862243 3.389825 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943738 4.857248 4.845084 3.892706 2.680177 37 H 7.259844 8.457359 9.130688 8.761688 7.655363 38 H 8.973352 10.074210 10.549304 10.039912 8.983881 39 H 11.031550 12.025166 12.331317 11.733365 10.765484 40 H 9.872028 10.579085 10.399823 9.532339 8.788147 41 H 7.472478 8.266514 8.182442 7.322466 6.456840 42 H 4.063703 5.012007 5.101026 4.183374 2.937907 43 H 4.395572 5.620640 6.103745 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546881 1.468077 0.000000 26 C 6.011409 4.719846 3.011788 2.500889 1.397179 27 C 7.205669 5.973454 4.392848 3.766669 2.414091 28 C 7.397391 6.315799 5.202865 4.253499 2.785636 29 C 6.454692 5.534328 4.955933 3.747018 2.414340 30 C 5.092276 4.153503 3.783451 2.471841 1.397876 31 C 8.775264 7.728058 6.605684 5.681542 4.213697 32 H 6.491699 7.731854 9.827940 9.944955 11.274136 33 H 4.645833 5.319025 6.721268 7.304535 8.753975 34 H 3.869499 4.581450 6.217328 6.556885 7.921783 35 H 5.999231 7.050554 9.126280 8.866206 9.894441 36 H 1.080597 2.085192 4.450153 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227078 2.930853 38 H 6.192231 4.832310 2.704946 2.735570 2.158525 39 H 8.138338 6.859892 5.045626 4.640085 3.394282 40 H 6.933633 6.173892 5.897969 4.612335 3.394989 41 H 4.460973 3.762818 4.053942 2.659028 2.141221 42 H 2.691027 3.886510 6.089342 5.901553 7.094176 43 H 2.826468 3.561689 5.291466 5.482133 6.803178 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784412 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434484 13.670136 13.855001 12.829435 11.508843 33 H 9.625347 10.974668 11.514443 10.804060 9.431883 34 H 8.922509 10.199227 10.576873 9.754725 8.413728 35 H 11.135183 12.155815 12.068046 10.938065 9.798252 36 H 6.238313 7.306443 7.293369 6.203435 4.908011 37 H 2.876397 4.206574 5.251146 5.289066 4.302188 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864481 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140717 1.079733 42 H 8.292254 9.440299 9.551285 8.536428 7.252301 43 H 7.806041 9.058878 9.422060 8.615482 7.289903 31 32 33 34 35 31 C 0.000000 32 H 15.206751 0.000000 33 H 12.933978 4.153353 0.000000 34 H 11.961171 4.989872 3.570836 0.000000 35 H 13.271868 5.609250 7.027142 4.251742 0.000000 36 H 8.608659 6.637571 5.409975 4.506867 5.821174 37 H 6.581513 10.688771 7.349295 6.961842 10.046842 38 H 4.567919 12.460945 9.366704 8.833908 11.410959 39 H 2.664446 14.569335 11.702413 11.008912 13.118509 40 H 2.667201 13.146664 11.418685 10.270967 11.058473 41 H 4.585073 10.736544 8.980998 7.865061 8.942009 42 H 10.873262 4.576695 3.828177 4.524064 6.135246 43 H 10.797519 5.146774 2.781333 4.432925 7.180856 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590561 2.205567 0.000000 39 H 8.304414 4.648919 2.447809 0.000000 40 H 6.525637 6.310310 4.944785 4.290253 0.000000 41 H 4.099316 4.782046 4.286275 4.943659 2.474106 42 H 2.673876 7.060795 8.459040 10.369214 8.875015 43 H 3.380084 6.114641 7.755221 9.875769 9.147364 41 42 43 41 H 0.000000 42 H 6.515758 0.000000 43 H 6.776056 1.779838 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): 0.3357454 0.0584791 0.0557240 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 2822.9049021349 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 = 2822.8696844651 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1947. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3181 1048. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1947. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1712 542. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 Conv=0.24D-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 -0.000000494 -0.000000078 -0.000000311 2 9 -0.000001666 0.000001424 0.000000629 3 9 0.000000218 -0.000000065 0.000000016 4 8 -0.000001076 0.000000034 -0.000000406 5 1 -0.000001166 0.000000335 -0.000000114 6 7 -0.000001986 -0.000000208 -0.000000972 7 7 -0.000001039 -0.000000376 -0.000000641 8 7 -0.000001113 -0.000000424 -0.000000815 9 7 0.000000578 -0.000000107 0.000000084 10 7 0.000003099 -0.000000310 0.000000863 11 6 -0.000001582 -0.000000262 -0.000000802 12 6 -0.000001677 -0.000000331 -0.000000842 13 6 -0.000000556 -0.000000530 -0.000000635 14 6 -0.000000673 -0.000000048 -0.000000305 15 6 -0.000000623 0.000000340 0.000000050 16 6 -0.000001117 0.000000731 0.000000235 17 6 -0.000001113 0.000001114 0.000000566 18 6 -0.000000705 0.000001136 0.000000676 19 6 -0.000000225 0.000000664 0.000000541 20 6 -0.000000164 0.000000400 0.000000270 21 6 -0.000000030 -0.000000073 -0.000000067 22 6 0.000000068 -0.000000179 -0.000000130 23 6 -0.000000001 -0.000000201 -0.000000123 24 6 0.000000555 -0.000000184 0.000000057 25 6 0.000001106 -0.000000191 0.000000218 26 6 0.000001089 -0.000000277 0.000000226 27 6 0.000001607 -0.000000244 0.000000345 28 6 0.000002133 -0.000000255 0.000000572 29 6 0.000002135 -0.000000243 0.000000659 30 6 0.000001627 -0.000000146 0.000000460 31 6 0.000002705 -0.000000330 0.000000619 32 1 -0.000001668 -0.000000161 -0.000000745 33 1 -0.000001858 -0.000000394 -0.000001022 34 1 -0.000001487 0.000000746 0.000000097 35 1 -0.000000720 0.000001424 0.000000955 36 1 0.000000332 -0.000000146 0.000000021 37 1 -0.000000110 -0.000000194 -0.000000191 38 1 0.000000716 -0.000000304 -0.000000001 39 1 0.000001633 -0.000000342 0.000000280 40 1 0.000002540 -0.000000190 0.000000758 41 1 0.000001613 -0.000000129 0.000000474 42 1 -0.000000234 -0.000000642 -0.000000623 43 1 -0.000000671 -0.000000786 -0.000000924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003099 RMS 0.000000888 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 0.000000022 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= -4.77D-11 DEPred=-2.78D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-9.00908989D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759800D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 -0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 -0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 0.00000 0.00000 2.04308 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19255 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23218 A52 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 -0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 -0.00000 0.00000 0.00000 0.00000 2.10600 A60 2.07250 0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 -0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 -0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08383 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13363 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 -0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35855 0.00000 0.00000 -0.00000 -0.00000 -0.35855 D22 -2.45076 -0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83855 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 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0.00000 1.03035 D45 0.09162 -0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 0.00000 0.00000 0.00000 0.00000 -3.03115 D47 -1.97013 -0.00000 0.00000 -0.00000 -0.00000 -1.97013 D48 1.19029 -0.00000 0.00000 0.00000 0.00000 1.19029 D49 2.21915 -0.00000 0.00000 -0.00000 -0.00000 2.21915 D50 -0.90362 -0.00000 0.00000 0.00000 0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 -0.00000 0.00000 0.00000 0.00000 -0.02929 D54 3.04242 0.00000 0.00000 0.00000 0.00000 3.04243 D55 0.04918 0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00152 0.00000 0.00000 -0.00000 -0.00000 -3.00153 D58 0.08644 0.00000 0.00000 -0.00000 -0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 0.00000 0.00000 0.00000 0.00000 -0.06331 D61 0.06371 0.00000 0.00000 0.00000 0.00000 0.06371 D62 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 -0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 0.00000 0.00000 0.00000 0.00000 -3.10669 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01636 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12823 0.00000 0.00000 -0.00001 -0.00001 -3.12824 D78 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07498 -0.00000 0.00000 -0.00005 -0.00005 -3.07502 D80 0.06716 -0.00000 0.00000 -0.00005 -0.00005 0.06712 D81 0.07821 -0.00000 0.00000 -0.00005 -0.00005 0.07816 D82 -3.06283 -0.00000 0.00000 -0.00005 -0.00005 -3.06288 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13501 0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00475 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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=-6.420788D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233471 5.334818 7.763215 2 9 0 -0.209875 7.357468 1.458837 3 9 0 3.035394 10.100012 4.839445 4 8 0 2.786669 5.893094 5.091415 5 1 0 1.841208 5.708172 5.039599 6 7 0 4.846987 6.242485 1.499961 7 7 0 4.806166 8.242545 2.548198 8 7 0 4.711673 7.233155 3.441764 9 7 0 1.918371 7.707937 8.768187 10 7 0 -0.159762 9.190521 15.909509 11 6 0 4.889055 7.595861 1.404001 12 6 0 4.725126 6.052915 2.797282 13 6 0 4.466989 7.506985 4.832561 14 6 0 2.978491 7.285975 5.179771 15 6 0 2.077013 8.054429 4.163790 16 6 0 1.283489 7.344932 3.263286 17 6 0 0.549890 8.050028 2.326594 18 6 0 0.525054 9.443467 2.307301 19 6 0 1.348625 10.127442 3.174044 20 6 0 2.124194 9.440051 4.058439 21 6 0 2.626811 7.812876 6.505994 22 6 0 2.252291 7.097362 7.625952 23 6 0 1.777280 5.495467 9.377438 24 6 0 1.657972 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080425 26 6 0 1.068403 6.441365 12.147571 27 6 0 0.700319 6.918352 13.391497 28 6 0 0.530015 8.292023 13.583793 29 6 0 0.732244 9.179785 12.523068 30 6 0 1.099784 8.692671 11.283587 31 6 0 0.149374 8.788415 14.867565 32 1 0 4.989789 8.118153 0.467346 33 1 0 4.646967 5.111121 3.311738 34 1 0 1.269193 6.266408 3.229056 35 1 0 -0.182923 9.937141 1.649693 36 1 0 2.643798 8.886338 6.628800 37 1 0 1.608235 4.622606 9.985544 38 1 0 1.201769 5.377086 12.017797 39 1 0 0.545728 6.235933 14.214103 40 1 0 0.599876 10.240730 12.676266 41 1 0 1.258040 9.368505 10.456528 42 1 0 4.749548 8.536195 5.018573 43 1 0 5.061611 6.838366 5.451950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057353 0.000000 3 F 5.647883 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776931 4.443982 4.555700 0.964768 0.000000 6 N 6.847092 5.178487 5.414290 4.155181 4.674317 7 N 6.501541 5.208717 3.440294 4.008272 4.628294 8 N 5.331051 5.307456 3.603095 2.867535 3.621909 9 N 2.596334 7.620948 4.733368 4.191210 4.231711 10 N 9.325027 14.566555 11.557791 11.686986 11.588166 11 C 7.252864 5.104794 4.637791 4.573452 5.105910 12 C 5.602187 5.277076 4.837832 3.007692 3.669308 13 C 4.277341 5.768659 2.961975 2.344169 3.189565 14 C 3.322085 4.900627 2.835112 1.408801 1.950007 15 C 4.514047 3.610039 2.357841 2.456719 2.515465 16 C 5.019201 2.342292 3.625453 2.776587 2.478976 17 C 6.305843 1.345320 4.085901 4.159300 3.809487 18 C 7.040361 2.368841 3.625549 5.046914 4.811459 19 C 6.694228 3.611595 2.370548 4.865591 4.822124 20 C 5.530846 4.067304 1.369600 3.753241 3.869068 21 C 2.806438 5.807579 2.859251 2.390011 2.682772 22 C 1.767981 6.645542 4.170585 2.856518 2.964466 23 C 1.685122 8.373773 6.586202 4.421195 4.343521 24 C 2.555758 8.514432 6.054425 4.884879 4.846671 25 C 3.984066 9.734901 7.056297 6.340605 6.278205 26 C 4.669519 10.803808 8.406155 7.283019 7.187354 27 C 6.044476 11.975377 9.418764 8.619476 8.515889 28 C 6.747293 12.183407 9.274124 9.108668 9.022127 29 C 6.300291 11.252806 8.073994 8.381675 8.323714 30 C 4.995342 10.001184 6.874166 7.001871 6.960196 31 C 8.169613 13.489650 10.517252 10.531444 10.437390 32 H 8.280939 5.347729 5.182921 5.584500 6.052030 33 H 5.068594 5.662882 5.460777 2.690621 3.348769 34 H 4.728244 2.551809 4.517670 2.431147 1.979115 35 H 8.024680 2.586864 4.534160 6.084262 5.785564 36 H 3.750808 6.099952 2.197304 3.368007 3.642863 37 H 2.415970 9.137271 7.649908 5.191854 5.069034 38 H 4.378089 10.835419 8.786180 7.124110 7.015251 39 H 6.728628 12.826753 10.440965 9.400148 9.280534 40 H 7.132649 11.610324 8.207760 9.011879 8.966810 41 H 4.947325 9.335817 5.936809 6.572641 6.563630 42 H 4.910450 6.217475 2.327216 3.293051 4.056673 43 H 3.949807 6.633474 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971916 6.878475 6.033136 0.000000 10 N 15.536845 14.285788 13.528002 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802109 14.340057 13 C 3.584631 2.423716 1.438460 4.693079 12.121877 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177074 2.852586 4.620140 12.010653 16 C 4.125921 3.704903 3.434646 5.553267 12.861421 17 C 4.734509 4.266386 4.385353 6.594231 13.649173 18 C 5.438492 4.452882 4.868292 6.833479 13.621785 19 C 5.489442 3.987368 4.445071 6.121523 12.858660 20 C 4.917707 3.302699 3.456259 5.022381 12.071727 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707535 5.798043 4.855350 1.337537 8.877874 23 C 8.487390 7.959843 6.845615 2.299156 7.750711 24 C 8.864421 7.984162 7.019267 1.337936 6.840371 25 C 10.282851 9.281672 8.378387 2.432346 5.372533 26 C 11.299949 10.457680 9.470555 3.707679 4.818551 27 C 12.611910 11.669987 10.732532 4.845832 3.498982 28 C 12.994455 11.835213 11.021262 5.045667 2.586899 29 C 12.127149 10.815419 10.104222 4.203852 3.501967 30 C 10.759381 9.499837 8.756147 2.822592 4.820111 31 C 14.395908 13.181444 12.400900 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630348 14.087227 34 H 3.973784 4.108390 3.581971 5.760330 13.091457 35 H 6.242828 5.345089 5.871979 7.749693 14.279368 36 H 6.176487 4.662790 4.143225 2.547910 9.699693 37 H 9.225977 8.868192 7.698529 3.331277 7.686678 38 H 11.165187 10.529760 9.450543 4.062801 5.616180 39 H 13.422007 12.580586 11.592792 5.805940 3.478751 40 H 12.606892 11.147348 10.546488 4.840099 3.483368 41 H 10.142614 8.740632 8.105196 2.458458 5.637096 42 H 4.201337 2.488410 2.045891 4.770868 11.964195 43 H 4.002419 3.235544 2.078259 4.651187 11.922916 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064481 3.705581 3.552964 2.559184 1.394264 17 C 4.459349 4.652161 4.681712 3.823938 2.389019 18 C 4.824324 5.420012 5.066137 4.350311 2.790081 19 C 4.698573 5.305137 4.397915 3.841007 2.409881 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506033 1.469752 2.417963 22 C 6.775965 5.524658 3.588274 2.558660 3.596285 23 C 8.813086 7.231805 5.651252 4.719029 5.815518 24 C 8.981316 7.639055 5.702322 4.777897 5.732285 25 C 10.334506 9.063662 7.020490 6.142932 7.002079 26 C 11.461000 10.047409 8.136050 7.274066 8.207315 27 C 12.716311 11.365978 9.369614 8.529810 9.398751 28 C 12.955045 11.788189 9.628090 8.811059 9.549142 29 C 11.975873 10.968653 8.711514 7.909245 8.541215 30 C 10.638035 9.598375 7.372900 6.539488 7.214834 31 C 14.323209 13.195159 10.999326 10.203655 10.900703 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266342 3.489339 3.786312 2.786846 2.173320 35 H 5.591682 6.363420 6.136610 5.429979 3.869444 36 H 5.831383 5.200072 2.907424 2.184689 2.662629 37 H 9.656444 7.964416 6.560896 5.662737 6.774214 38 H 11.453022 9.893872 8.174702 7.318415 8.343839 39 H 13.594580 12.159139 10.247204 9.414886 10.327659 40 H 12.347321 11.495644 9.162513 8.401537 8.912020 41 H 9.913363 9.037581 6.737329 5.927988 6.480436 42 H 3.737488 3.331878 1.083380 2.173862 2.846963 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540994 4.673031 4.970435 4.253570 2.981753 22 C 4.475793 5.647029 6.064289 5.460539 4.269866 23 C 6.406809 7.599123 8.193998 7.753775 6.631127 24 C 6.516890 7.602637 7.966550 7.359503 6.275650 25 C 7.817188 8.813720 9.057137 8.390314 7.384475 26 C 8.932704 9.965352 10.302366 9.705146 8.691425 27 C 10.153951 11.123641 11.369534 10.729161 9.772019 28 C 10.391226 11.259818 11.335127 10.601969 9.725829 29 C 9.455904 10.260492 10.221269 9.417124 8.582262 30 C 8.134825 8.996838 9.025947 8.239246 7.335582 31 C 11.748581 12.569072 12.582943 11.830876 11.007350 32 H 4.706571 4.813953 5.007570 4.962009 4.780690 33 H 4.037974 5.137482 6.063685 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389825 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259839 8.457354 9.130684 8.761686 7.655362 38 H 8.973325 10.074174 10.549272 10.039891 8.983872 39 H 11.031525 12.025133 12.331286 11.733344 10.765474 40 H 9.872040 10.579102 10.399839 9.532349 8.788150 41 H 7.472497 8.266540 8.182468 7.322483 6.456848 42 H 4.063705 5.012009 5.101028 4.183375 2.937907 43 H 4.395572 5.620640 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011788 2.500890 1.397179 27 C 7.205671 5.973455 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153502 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213698 32 H 6.491696 7.731853 9.827941 9.944955 11.274135 33 H 4.645834 5.319028 6.721275 7.304540 8.753981 34 H 3.869498 4.581448 6.217323 6.556879 7.921776 35 H 5.999230 7.050552 9.126275 8.866200 9.894432 36 H 1.080597 2.085192 4.450153 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192237 4.832313 2.704945 2.735571 2.158525 39 H 8.138341 6.859894 5.045626 4.640085 3.394282 40 H 6.933628 6.173890 5.897971 4.612335 3.394989 41 H 4.460967 3.762816 4.053944 2.659028 2.141221 42 H 2.691026 3.886510 6.089344 5.901555 7.094178 43 H 2.826469 3.561691 5.291471 5.482139 6.803184 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434490 13.670141 13.854999 12.829426 11.508835 33 H 9.625362 10.974682 11.514449 10.804058 9.431881 34 H 8.922490 10.199208 10.576865 9.754729 8.413734 35 H 11.135156 12.155787 12.068034 10.938071 9.798263 36 H 6.238316 7.306445 7.293368 6.203430 4.908006 37 H 2.876397 4.206575 5.251150 5.289071 4.302193 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292270 9.440314 9.551287 8.536415 7.252287 43 H 7.806065 9.058900 9.422067 8.615473 7.289891 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933984 4.153353 0.000000 34 H 11.961162 4.989874 3.570838 0.000000 35 H 13.271855 5.609244 7.027140 4.251742 0.000000 36 H 8.608657 6.637567 5.409976 4.506865 5.821173 37 H 6.581517 10.688772 7.349301 6.961836 10.046837 38 H 4.567918 12.460958 9.366727 8.833879 11.410919 39 H 2.664446 14.569343 11.702432 11.008886 13.118470 40 H 2.667201 13.146650 11.418678 10.270979 11.058493 41 H 4.585073 10.736530 8.980988 7.865079 8.942039 42 H 10.873264 4.576695 3.828177 4.524066 6.135249 43 H 10.797526 5.146774 2.781332 4.432925 7.180856 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590568 2.205563 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525630 6.310316 4.944784 4.290253 0.000000 41 H 4.099306 4.782051 4.286275 4.943659 2.474105 42 H 2.673876 7.060795 8.459069 10.369237 8.874992 43 H 3.380086 6.114644 7.755261 9.875801 9.147344 41 42 43 41 H 0.000000 42 H 6.515728 0.000000 43 H 6.776027 1.779838 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): 0.3357452 0.0584791 0.0557241 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 2822.9051117098 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 = 2822.8698940354 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3002. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2878 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3173 1133. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000564 -0.000000142 -0.000000303 2 9 -0.000001616 0.000001472 0.000000675 3 9 0.000000250 -0.000000015 0.000000060 4 8 -0.000001081 -0.000000031 -0.000000378 5 1 -0.000001142 0.000000338 -0.000000130 6 7 -0.000002021 -0.000000254 -0.000000914 7 7 -0.000001111 -0.000000334 -0.000000697 8 7 -0.000001039 -0.000000454 -0.000000746 9 7 0.000000561 -0.000000158 0.000000079 10 7 0.000003104 -0.000000309 0.000000864 11 6 -0.000001501 -0.000000238 -0.000000778 12 6 -0.000001718 -0.000000358 -0.000000960 13 6 -0.000000620 -0.000000513 -0.000000664 14 6 -0.000000559 -0.000000041 -0.000000243 15 6 -0.000000617 0.000000345 0.000000132 16 6 -0.000001161 0.000000732 0.000000182 17 6 -0.000001181 0.000001084 0.000000467 18 6 -0.000000696 0.000001087 0.000000707 19 6 -0.000000204 0.000000725 0.000000544 20 6 -0.000000223 0.000000405 0.000000210 21 6 -0.000000059 -0.000000135 -0.000000090 22 6 0.000000066 -0.000000082 -0.000000080 23 6 0.000000047 -0.000000156 -0.000000135 24 6 0.000000518 -0.000000170 0.000000034 25 6 0.000001105 -0.000000217 0.000000229 26 6 0.000001113 -0.000000276 0.000000150 27 6 0.000001628 -0.000000299 0.000000342 28 6 0.000002140 -0.000000261 0.000000557 29 6 0.000002132 -0.000000190 0.000000594 30 6 0.000001625 -0.000000179 0.000000431 31 6 0.000002667 -0.000000296 0.000000734 32 1 -0.000001662 -0.000000161 -0.000000742 33 1 -0.000001853 -0.000000388 -0.000000999 34 1 -0.000001494 0.000000742 0.000000097 35 1 -0.000000721 0.000001410 0.000000953 36 1 0.000000367 -0.000000124 0.000000018 37 1 -0.000000098 -0.000000186 -0.000000197 38 1 0.000000730 -0.000000296 0.000000005 39 1 0.000001633 -0.000000346 0.000000300 40 1 0.000002535 -0.000000177 0.000000770 41 1 0.000001610 -0.000000129 0.000000469 42 1 -0.000000214 -0.000000636 -0.000000626 43 1 -0.000000675 -0.000000789 -0.000000919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003104 RMS 0.000000888 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 0.000000014 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= 2.68D-11 DEPred=-6.42D-12 R=-4.18D+00 Trust test=-4.18D+00 RLast= 9.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.84318037D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 -0.00000 0.00000 0.00000 0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 -0.00000 0.00000 0.00000 0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 -0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13363 0.00000 0.00000 0.00000 0.00000 3.13363 D5 -2.85364 -0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29197 D8 0.00376 -0.00000 0.00000 -0.00000 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-3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06820 -0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 -0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97013 -0.00000 0.00000 -0.00000 -0.00000 -1.97013 D48 1.19029 -0.00000 0.00000 -0.00000 -0.00000 1.19029 D49 2.21915 -0.00000 0.00000 -0.00000 -0.00000 2.21915 D50 -0.90362 -0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D54 3.04243 0.00000 0.00000 0.00000 0.00000 3.04243 D55 0.04918 -0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00153 -0.00000 0.00000 0.00000 0.00000 -3.00153 D58 0.08644 -0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 0.00000 0.00000 0.06371 D62 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 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0.00000 -0.00000 -0.00000 0.07816 D82 -3.06288 -0.00000 0.00000 -0.00000 -0.00000 -3.06288 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13319 0.00000 0.00000 -0.00000 -0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D97 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.861600D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233470 5.334818 7.763214 2 9 0 -0.209875 7.357466 1.458837 3 9 0 3.035393 10.100012 4.839445 4 8 0 2.786670 5.893094 5.091415 5 1 0 1.841209 5.708171 5.039599 6 7 0 4.846988 6.242485 1.499961 7 7 0 4.806166 8.242546 2.548198 8 7 0 4.711674 7.233156 3.441764 9 7 0 1.918370 7.707937 8.768186 10 7 0 -0.159761 9.190521 15.909510 11 6 0 4.889055 7.595862 1.404001 12 6 0 4.725127 6.052916 2.797282 13 6 0 4.466989 7.506986 4.832561 14 6 0 2.978492 7.285976 5.179771 15 6 0 2.077012 8.054428 4.163790 16 6 0 1.283490 7.344931 3.263286 17 6 0 0.549890 8.050027 2.326594 18 6 0 0.525053 9.443466 2.307302 19 6 0 1.348624 10.127441 3.174044 20 6 0 2.124193 9.440051 4.058439 21 6 0 2.626811 7.812877 6.505994 22 6 0 2.252291 7.097362 7.625952 23 6 0 1.777279 5.495467 9.377437 24 6 0 1.657971 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080425 26 6 0 1.068400 6.441365 12.147570 27 6 0 0.700317 6.918352 13.391496 28 6 0 0.530015 8.292023 13.583793 29 6 0 0.732247 9.179786 12.523069 30 6 0 1.099786 8.692671 11.283588 31 6 0 0.149374 8.788414 14.867565 32 1 0 4.989790 8.118153 0.467346 33 1 0 4.646968 5.111122 3.311739 34 1 0 1.269193 6.266407 3.229056 35 1 0 -0.182925 9.937139 1.649693 36 1 0 2.643799 8.886338 6.628800 37 1 0 1.608235 4.622606 9.985544 38 1 0 1.201764 5.377085 12.017796 39 1 0 0.545723 6.235933 14.214101 40 1 0 0.599881 10.240730 12.676268 41 1 0 1.258045 9.368505 10.456529 42 1 0 4.749548 8.536196 5.018573 43 1 0 5.061611 6.838367 5.451950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057352 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776930 4.443982 4.555700 0.964768 0.000000 6 N 6.847093 5.178488 5.414291 4.155181 4.674316 7 N 6.501541 5.208717 3.440295 4.008272 4.628293 8 N 5.331052 5.307457 3.603095 2.867535 3.621908 9 N 2.596334 7.620948 4.733368 4.191210 4.231711 10 N 9.325027 14.566555 11.557791 11.686986 11.588166 11 C 7.252865 5.104795 4.637791 4.573452 5.105910 12 C 5.602188 5.277076 4.837833 3.007692 3.669308 13 C 4.277342 5.768659 2.961976 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514046 3.610039 2.357841 2.456719 2.515465 16 C 5.019200 2.342292 3.625453 2.776587 2.478976 17 C 6.305842 1.345320 4.085901 4.159300 3.809487 18 C 7.040360 2.368841 3.625549 5.046914 4.811459 19 C 6.694227 3.611595 2.370548 4.865592 4.822124 20 C 5.530845 4.067304 1.369600 3.753242 3.869068 21 C 2.806438 5.807579 2.859251 2.390011 2.682772 22 C 1.767981 6.645541 4.170585 2.856519 2.964466 23 C 1.685122 8.373772 6.586203 4.421195 4.343521 24 C 2.555758 8.514431 6.054425 4.884879 4.846671 25 C 3.984066 9.734900 7.056297 6.340606 6.278205 26 C 4.669519 10.803806 8.406156 7.283019 7.187354 27 C 6.044476 11.975376 9.418765 8.619476 8.515889 28 C 6.747293 12.183407 9.274124 9.108668 9.022127 29 C 6.300291 11.252807 8.073994 8.381675 8.323715 30 C 4.995342 10.001185 6.874166 7.001872 6.960197 31 C 8.169613 13.489650 10.517252 10.531444 10.437390 32 H 8.280939 5.347730 5.182922 5.584500 6.052030 33 H 5.068594 5.662882 5.460777 2.690620 3.348768 34 H 4.728243 2.551809 4.517670 2.431148 1.979115 35 H 8.024679 2.586864 4.534160 6.084262 5.785564 36 H 3.750808 6.099953 2.197304 3.368007 3.642863 37 H 2.415970 9.137270 7.649908 5.191854 5.069033 38 H 4.378089 10.835416 8.786180 7.124110 7.015250 39 H 6.728628 12.826750 10.440965 9.400148 9.280534 40 H 7.132649 11.610326 8.207759 9.011880 8.966811 41 H 4.947326 9.335819 5.936809 6.572642 6.563631 42 H 4.910451 6.217475 2.327217 3.293051 4.056673 43 H 3.949808 6.633474 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971916 6.878475 6.033136 0.000000 10 N 15.536845 14.285788 13.528002 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802109 14.340057 13 C 3.584631 2.423716 1.438460 4.693079 12.121877 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177075 2.852587 4.620139 12.010653 16 C 4.125921 3.704903 3.434646 5.553267 12.861421 17 C 4.734510 4.266387 4.385354 6.594230 13.649173 18 C 5.438493 4.452883 4.868292 6.833478 13.621785 19 C 5.489443 3.987368 4.445072 6.121523 12.858660 20 C 4.917708 3.302699 3.456260 5.022381 12.071727 21 C 5.696989 4.538540 3.751297 2.372850 9.903989 22 C 6.707535 5.798043 4.855351 1.337537 8.877874 23 C 8.487390 7.959843 6.845615 2.299156 7.750711 24 C 8.864421 7.984163 7.019267 1.337936 6.840371 25 C 10.282851 9.281672 8.378387 2.432346 5.372533 26 C 11.299949 10.457680 9.470556 3.707679 4.818551 27 C 12.611910 11.669987 10.732532 4.845832 3.498982 28 C 12.994455 11.835213 11.021262 5.045667 2.586899 29 C 12.127149 10.815419 10.104222 4.203852 3.501967 30 C 10.759381 9.499836 8.756147 2.822592 4.820111 31 C 14.395908 13.181445 12.400900 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630348 14.087227 34 H 3.973784 4.108390 3.581972 5.760330 13.091457 35 H 6.242829 5.345089 5.871979 7.749692 14.279368 36 H 6.176487 4.662790 4.143225 2.547910 9.699693 37 H 9.225977 8.868192 7.698529 3.331277 7.686678 38 H 11.165188 10.529760 9.450544 4.062801 5.616180 39 H 13.422007 12.580587 11.592793 5.805941 3.478751 40 H 12.606891 11.147348 10.546487 4.840099 3.483368 41 H 10.142614 8.740632 8.105195 2.458458 5.637096 42 H 4.201337 2.488410 2.045891 4.770868 11.964196 43 H 4.002419 3.235544 2.078259 4.651187 11.922916 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242962 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705581 3.552964 2.559184 1.394264 17 C 4.459350 4.652161 4.681712 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409881 20 C 4.253415 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524658 3.588275 2.558660 3.596285 23 C 8.813087 7.231805 5.651253 4.719029 5.815517 24 C 8.981316 7.639055 5.702322 4.777897 5.732284 25 C 10.334506 9.063662 7.020490 6.142932 7.002078 26 C 11.461001 10.047409 8.136050 7.274066 8.207314 27 C 12.716312 11.365978 9.369615 8.529810 9.398751 28 C 12.955046 11.788189 9.628090 8.811059 9.549142 29 C 11.975873 10.968653 8.711514 7.909245 8.541216 30 C 10.638035 9.598374 7.372900 6.539488 7.214835 31 C 14.323209 13.195159 10.999326 10.203655 10.900703 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266342 3.489339 3.786313 2.786846 2.173320 35 H 5.591684 6.363421 6.136611 5.429979 3.869444 36 H 5.831384 5.200072 2.907423 2.184689 2.662629 37 H 9.656444 7.964416 6.560896 5.662737 6.774214 38 H 11.453022 9.893872 8.174703 7.318415 8.343838 39 H 13.594580 12.159140 10.247205 9.414886 10.327658 40 H 12.347321 11.495643 9.162512 8.401537 8.912020 41 H 9.913363 9.037580 6.737328 5.927988 6.480437 42 H 3.737488 3.331878 1.083380 2.173862 2.846963 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784702 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540994 4.673031 4.970435 4.253570 2.981753 22 C 4.475792 5.647029 6.064289 5.460538 4.269866 23 C 6.406808 7.599122 8.193997 7.753774 6.631127 24 C 6.516889 7.602636 7.966549 7.359503 6.275650 25 C 7.817188 8.813719 9.057137 8.390313 7.384474 26 C 8.932703 9.965350 10.302364 9.705145 8.691425 27 C 10.153950 11.123640 11.369533 10.729160 9.772019 28 C 10.391226 11.259817 11.335127 10.601969 9.725829 29 C 9.455905 10.260493 10.221270 9.417125 8.582262 30 C 8.134825 8.996839 9.025947 8.239246 7.335582 31 C 11.748581 12.569072 12.582943 11.830876 11.007350 32 H 4.706572 4.813954 5.007571 4.962010 4.780691 33 H 4.037975 5.137482 6.063686 6.005122 5.065727 34 H 1.079162 2.124414 3.390734 3.862243 3.389825 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892706 2.680177 37 H 7.259839 8.457353 9.130683 8.761685 7.655362 38 H 8.973323 10.074172 10.549269 10.039890 8.983871 39 H 11.031524 12.025131 12.331284 11.733343 10.765474 40 H 9.872041 10.579103 10.399841 9.532350 8.788151 41 H 7.472499 8.266542 8.182469 7.322484 6.456848 42 H 4.063706 5.012009 5.101028 4.183376 2.937908 43 H 4.395573 5.620640 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011788 2.500890 1.397179 27 C 7.205671 5.973455 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153502 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213698 32 H 6.491697 7.731853 9.827942 9.944955 11.274135 33 H 4.645834 5.319028 6.721275 7.304540 8.753981 34 H 3.869498 4.581447 6.217322 6.556879 7.921776 35 H 5.999230 7.050552 9.126274 8.866199 9.894431 36 H 1.080597 2.085192 4.450153 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192237 4.832313 2.704944 2.735571 2.158525 39 H 8.138341 6.859894 5.045625 4.640085 3.394282 40 H 6.933628 6.173890 5.897972 4.612335 3.394989 41 H 4.460967 3.762816 4.053944 2.659028 2.141221 42 H 2.691027 3.886510 6.089344 5.901556 7.094178 43 H 2.826469 3.561691 5.291471 5.482139 6.803185 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434490 13.670141 13.854999 12.829427 11.508835 33 H 9.625362 10.974682 11.514449 10.804058 9.431880 34 H 8.922489 10.199208 10.576865 9.754730 8.413735 35 H 11.135154 12.155786 12.068033 10.938072 9.798264 36 H 6.238316 7.306445 7.293368 6.203430 4.908006 37 H 2.876397 4.206575 5.251150 5.289071 4.302193 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292272 9.440315 9.551287 8.536415 7.252286 43 H 7.806066 9.058901 9.422067 8.615472 7.289890 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933984 4.153353 0.000000 34 H 11.961162 4.989874 3.570838 0.000000 35 H 13.271855 5.609245 7.027141 4.251742 0.000000 36 H 8.608658 6.637567 5.409976 4.506866 5.821173 37 H 6.581517 10.688772 7.349300 6.961835 10.046836 38 H 4.567918 12.460958 9.366728 8.833877 11.410916 39 H 2.664446 14.569343 11.702432 11.008885 13.118468 40 H 2.667201 13.146650 11.418677 10.270980 11.058494 41 H 4.585073 10.736530 8.980987 7.865081 8.942041 42 H 10.873264 4.576695 3.828176 4.524067 6.135249 43 H 10.797526 5.146774 2.781332 4.432925 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590568 2.205562 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525629 6.310316 4.944784 4.290253 0.000000 41 H 4.099305 4.782051 4.286275 4.943659 2.474105 42 H 2.673876 7.060796 8.459071 10.369238 8.874991 43 H 3.380086 6.114645 7.755262 9.875802 9.147343 41 42 43 41 H 0.000000 42 H 6.515727 0.000000 43 H 6.776026 1.779838 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): 0.3357452 0.0584791 0.0557241 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 2822.9050719584 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 = 2822.8698542853 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2878 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3432 1155. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 1 cycles NFock= 1 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 -0.000000506 -0.000000138 -0.000000230 2 9 -0.000001636 0.000001456 0.000000639 3 9 0.000000304 -0.000000003 0.000000110 4 8 -0.000001103 0.000000012 -0.000000375 5 1 -0.000001159 0.000000331 -0.000000143 6 7 -0.000002033 -0.000000223 -0.000000948 7 7 -0.000000961 -0.000000370 -0.000000655 8 7 -0.000001129 -0.000000416 -0.000000754 9 7 0.000000548 -0.000000202 0.000000087 10 7 0.000003093 -0.000000326 0.000000822 11 6 -0.000001583 -0.000000248 -0.000000777 12 6 -0.000001677 -0.000000352 -0.000000929 13 6 -0.000000634 -0.000000525 -0.000000690 14 6 -0.000000596 -0.000000039 -0.000000252 15 6 -0.000000627 0.000000286 0.000000102 16 6 -0.000001106 0.000000766 0.000000247 17 6 -0.000001173 0.000001068 0.000000523 18 6 -0.000000729 0.000001008 0.000000646 19 6 -0.000000220 0.000000974 0.000000504 20 6 -0.000000208 0.000000208 0.000000248 21 6 -0.000000061 -0.000000145 -0.000000095 22 6 0.000000049 -0.000000078 -0.000000050 23 6 0.000000025 -0.000000154 -0.000000185 24 6 0.000000595 -0.000000148 -0.000000003 25 6 0.000001105 -0.000000214 0.000000229 26 6 0.000001175 -0.000000262 0.000000161 27 6 0.000001683 -0.000000329 0.000000341 28 6 0.000002148 -0.000000287 0.000000530 29 6 0.000002084 -0.000000182 0.000000545 30 6 0.000001574 -0.000000201 0.000000402 31 6 0.000002655 -0.000000251 0.000000823 32 1 -0.000001666 -0.000000160 -0.000000741 33 1 -0.000001857 -0.000000404 -0.000001002 34 1 -0.000001500 0.000000749 0.000000098 35 1 -0.000000717 0.000001430 0.000000945 36 1 0.000000353 -0.000000128 0.000000012 37 1 -0.000000109 -0.000000160 -0.000000222 38 1 0.000000754 -0.000000283 0.000000024 39 1 0.000001663 -0.000000340 0.000000315 40 1 0.000002493 -0.000000166 0.000000767 41 1 0.000001574 -0.000000135 0.000000475 42 1 -0.000000214 -0.000000628 -0.000000623 43 1 -0.000000669 -0.000000792 -0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003093 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000066 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 Trust test= 0.00D+00 RLast= 5.61D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.22019962D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.01244 0.98756 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 -0.00000 0.00000 0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 -0.00000 0.00000 0.00000 2.66225 R7 2.56516 -0.00000 -0.00000 0.00000 0.00000 2.56516 R8 2.48829 0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 -0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 -0.00000 0.00000 -0.00000 2.48860 R11 2.54132 0.00000 -0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 -0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 0.00000 2.52758 R14 2.52833 -0.00000 -0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 -0.00000 -0.00000 0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 0.00000 2.03332 R18 2.91840 -0.00000 -0.00000 0.00000 -0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 0.00000 2.04729 R20 2.05648 0.00000 0.00000 -0.00000 0.00000 2.05648 R21 2.94906 -0.00000 -0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 -0.00000 0.00000 -0.00000 2.77743 R23 2.63478 -0.00000 -0.00000 0.00000 -0.00000 2.63478 R24 2.62752 0.00000 -0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 0.00000 2.61351 R26 2.03932 -0.00000 -0.00000 0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 0.00000 0.00000 -0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 -0.00000 0.00000 2.05050 R30 2.57458 0.00000 0.00000 -0.00000 0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 -0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 -0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 0.00000 2.12152 A12 1.92489 -0.00000 -0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 -0.00000 0.00000 0.00000 2.21906 A14 2.13923 0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 -0.00000 0.00000 -0.00000 1.93273 A16 1.87810 0.00000 -0.00000 0.00000 -0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 0.00000 1.91814 A18 1.92701 0.00000 -0.00000 0.00000 0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 -0.00000 0.00000 1.83240 A22 1.94697 0.00000 -0.00000 0.00000 0.00000 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0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 -0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 -0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 -0.00000 0.00000 0.00000 1.03035 D45 0.09162 0.00000 0.00000 -0.00000 0.00000 0.09162 D46 -3.03115 0.00000 0.00000 -0.00000 0.00000 -3.03115 D47 -1.97013 0.00000 0.00000 -0.00000 0.00000 -1.97013 D48 1.19029 0.00000 0.00000 -0.00000 0.00000 1.19029 D49 2.21915 0.00000 0.00000 -0.00000 0.00000 2.21915 D50 -0.90362 0.00000 0.00000 -0.00000 0.00000 -0.90362 D51 -3.08135 0.00000 -0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 0.00000 0.00000 -0.00964 D53 -0.02929 0.00000 -0.00000 0.00000 0.00000 -0.02929 D54 3.04243 -0.00000 -0.00000 0.00000 0.00000 3.04243 D55 0.04918 -0.00000 -0.00000 0.00000 -0.00000 0.04918 D56 3.13714 -0.00000 -0.00000 0.00000 -0.00000 3.13714 D57 -3.00153 0.00000 -0.00000 0.00000 -0.00000 -3.00153 D58 0.08644 -0.00000 -0.00000 0.00000 -0.00000 0.08644 D59 3.13805 -0.00000 -0.00000 0.00000 -0.00000 3.13805 D60 -0.06331 0.00000 0.00000 -0.00000 0.00000 -0.06331 D61 0.06371 0.00000 -0.00000 0.00000 0.00000 0.06371 D62 -3.13765 0.00000 0.00000 -0.00000 0.00000 -3.13765 D63 -3.10149 0.00000 0.00000 -0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 -0.00000 -0.00000 0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 -0.00000 0.00000 -0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 0.00000 0.00000 -0.00000 0.00000 3.03552 D69 3.03706 -0.00000 -0.00000 0.00000 0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 0.00000 0.00000 -0.00000 0.00000 0.09278 D72 -3.10669 0.00000 0.00000 -0.00000 0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 -0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 -0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07502 D80 0.06711 0.00000 0.00000 0.00000 0.00000 0.06712 D81 0.07816 0.00000 0.00000 -0.00000 0.00000 0.07816 D82 -3.06288 0.00000 0.00000 -0.00000 0.00000 -3.06288 D83 -3.13840 0.00000 -0.00000 0.00000 0.00000 -3.13840 D84 0.00895 0.00000 -0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 -0.00000 0.00000 0.00000 0.00265 D86 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 -0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 -0.00000 0.00000 -3.14069 D93 3.13502 0.00000 -0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D97 3.13874 -0.00000 -0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 -0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 -0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 -0.00000 0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 -0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 -0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 -0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.428561D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233470 5.334818 7.763214 2 9 0 -0.209875 7.357467 1.458837 3 9 0 3.035394 10.100012 4.839445 4 8 0 2.786669 5.893094 5.091415 5 1 0 1.841209 5.708172 5.039599 6 7 0 4.846988 6.242485 1.499961 7 7 0 4.806166 8.242545 2.548198 8 7 0 4.711674 7.233155 3.441764 9 7 0 1.918370 7.707937 8.768186 10 7 0 -0.159762 9.190521 15.909510 11 6 0 4.889055 7.595861 1.404001 12 6 0 4.725127 6.052915 2.797282 13 6 0 4.466989 7.506986 4.832561 14 6 0 2.978492 7.285975 5.179771 15 6 0 2.077013 8.054429 4.163790 16 6 0 1.283490 7.344932 3.263286 17 6 0 0.549890 8.050028 2.326594 18 6 0 0.525053 9.443467 2.307302 19 6 0 1.348625 10.127442 3.174044 20 6 0 2.124194 9.440052 4.058439 21 6 0 2.626811 7.812876 6.505994 22 6 0 2.252291 7.097362 7.625952 23 6 0 1.777279 5.495467 9.377437 24 6 0 1.657971 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080425 26 6 0 1.068402 6.441365 12.147570 27 6 0 0.700319 6.918352 13.391497 28 6 0 0.530015 8.292023 13.583793 29 6 0 0.732245 9.179785 12.523068 30 6 0 1.099784 8.692671 11.283587 31 6 0 0.149374 8.788414 14.867565 32 1 0 4.989790 8.118153 0.467346 33 1 0 4.646967 5.111121 3.311739 34 1 0 1.269193 6.266408 3.229056 35 1 0 -0.182924 9.937140 1.649693 36 1 0 2.643799 8.886338 6.628801 37 1 0 1.608234 4.622606 9.985544 38 1 0 1.201769 5.377085 12.017797 39 1 0 0.545727 6.235933 14.214102 40 1 0 0.599877 10.240730 12.676267 41 1 0 1.258041 9.368505 10.456528 42 1 0 4.749548 8.536195 5.018573 43 1 0 5.061611 6.838366 5.451950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057352 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776930 4.443982 4.555700 0.964768 0.000000 6 N 6.847093 5.178488 5.414291 4.155181 4.674316 7 N 6.501541 5.208717 3.440295 4.008272 4.628293 8 N 5.331052 5.307457 3.603095 2.867535 3.621908 9 N 2.596334 7.620948 4.733368 4.191210 4.231711 10 N 9.325027 14.566555 11.557791 11.686986 11.588166 11 C 7.252865 5.104795 4.637791 4.573452 5.105910 12 C 5.602188 5.277076 4.837833 3.007692 3.669308 13 C 4.277342 5.768659 2.961976 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514046 3.610039 2.357841 2.456719 2.515465 16 C 5.019200 2.342292 3.625453 2.776587 2.478976 17 C 6.305842 1.345320 4.085901 4.159300 3.809487 18 C 7.040360 2.368841 3.625549 5.046914 4.811459 19 C 6.694227 3.611595 2.370548 4.865592 4.822124 20 C 5.530845 4.067304 1.369600 3.753242 3.869068 21 C 2.806438 5.807579 2.859251 2.390011 2.682772 22 C 1.767981 6.645541 4.170585 2.856519 2.964466 23 C 1.685122 8.373772 6.586203 4.421195 4.343521 24 C 2.555758 8.514431 6.054425 4.884879 4.846671 25 C 3.984066 9.734900 7.056297 6.340606 6.278205 26 C 4.669519 10.803807 8.406156 7.283019 7.187354 27 C 6.044476 11.975376 9.418765 8.619476 8.515889 28 C 6.747293 12.183406 9.274124 9.108668 9.022127 29 C 6.300291 11.252806 8.073994 8.381675 8.323714 30 C 4.995342 10.001184 6.874166 7.001872 6.960196 31 C 8.169613 13.489650 10.517252 10.531444 10.437390 32 H 8.280939 5.347730 5.182922 5.584500 6.052030 33 H 5.068594 5.662882 5.460777 2.690620 3.348768 34 H 4.728243 2.551809 4.517670 2.431148 1.979115 35 H 8.024679 2.586864 4.534160 6.084262 5.785564 36 H 3.750808 6.099953 2.197304 3.368007 3.642863 37 H 2.415970 9.137270 7.649908 5.191854 5.069033 38 H 4.378089 10.835418 8.786180 7.124110 7.015251 39 H 6.728628 12.826752 10.440965 9.400148 9.280534 40 H 7.132649 11.610324 8.207760 9.011879 8.966810 41 H 4.947326 9.335817 5.936810 6.572642 6.563630 42 H 4.910451 6.217475 2.327217 3.293051 4.056673 43 H 3.949808 6.633474 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971916 6.878475 6.033136 0.000000 10 N 15.536845 14.285788 13.528002 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802109 14.340057 13 C 3.584631 2.423716 1.438460 4.693079 12.121877 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177075 2.852587 4.620139 12.010653 16 C 4.125921 3.704904 3.434646 5.553267 12.861421 17 C 4.734510 4.266387 4.385354 6.594230 13.649173 18 C 5.438492 4.452883 4.868292 6.833478 13.621785 19 C 5.489443 3.987369 4.445072 6.121523 12.858660 20 C 4.917708 3.302699 3.456260 5.022381 12.071728 21 C 5.696989 4.538540 3.751297 2.372850 9.903989 22 C 6.707535 5.798043 4.855351 1.337537 8.877874 23 C 8.487390 7.959843 6.845615 2.299156 7.750711 24 C 8.864421 7.984163 7.019267 1.337936 6.840371 25 C 10.282851 9.281672 8.378387 2.432346 5.372533 26 C 11.299949 10.457680 9.470555 3.707679 4.818551 27 C 12.611910 11.669987 10.732532 4.845832 3.498982 28 C 12.994455 11.835213 11.021262 5.045667 2.586899 29 C 12.127149 10.815419 10.104222 4.203852 3.501967 30 C 10.759381 9.499837 8.756147 2.822592 4.820111 31 C 14.395908 13.181445 12.400900 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630348 14.087227 34 H 3.973784 4.108390 3.581972 5.760330 13.091457 35 H 6.242829 5.345089 5.871979 7.749692 14.279368 36 H 6.176487 4.662790 4.143225 2.547910 9.699693 37 H 9.225977 8.868192 7.698529 3.331277 7.686678 38 H 11.165187 10.529760 9.450543 4.062801 5.616180 39 H 13.422007 12.580586 11.592792 5.805940 3.478751 40 H 12.606892 11.147349 10.546488 4.840099 3.483368 41 H 10.142615 8.740632 8.105196 2.458458 5.637096 42 H 4.201337 2.488410 2.045891 4.770868 11.964196 43 H 4.002419 3.235544 2.078259 4.651187 11.922916 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242962 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705581 3.552964 2.559184 1.394264 17 C 4.459350 4.652161 4.681712 3.823938 2.389019 18 C 4.824325 5.420012 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253415 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524658 3.588275 2.558660 3.596285 23 C 8.813087 7.231805 5.651252 4.719029 5.815517 24 C 8.981316 7.639055 5.702322 4.777897 5.732284 25 C 10.334506 9.063662 7.020490 6.142932 7.002078 26 C 11.461000 10.047409 8.136050 7.274066 8.207315 27 C 12.716312 11.365978 9.369615 8.529810 9.398751 28 C 12.955046 11.788189 9.628090 8.811059 9.549142 29 C 11.975874 10.968653 8.711515 7.909245 8.541215 30 C 10.638035 9.598375 7.372900 6.539488 7.214834 31 C 14.323209 13.195159 10.999326 10.203655 10.900703 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266342 3.489339 3.786313 2.786846 2.173320 35 H 5.591684 6.363421 6.136611 5.429979 3.869444 36 H 5.831384 5.200072 2.907424 2.184689 2.662629 37 H 9.656444 7.964416 6.560896 5.662737 6.774214 38 H 11.453022 9.893872 8.174702 7.318415 8.343838 39 H 13.594580 12.159139 10.247204 9.414886 10.327659 40 H 12.347322 11.495644 9.162513 8.401537 8.912020 41 H 9.913363 9.037581 6.737330 5.927988 6.480436 42 H 3.737488 3.331878 1.083380 2.173862 2.846963 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784702 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540994 4.673031 4.970435 4.253570 2.981753 22 C 4.475792 5.647029 6.064289 5.460538 4.269866 23 C 6.406808 7.599122 8.193997 7.753774 6.631127 24 C 6.516889 7.602636 7.966549 7.359503 6.275650 25 C 7.817188 8.813719 9.057137 8.390313 7.384475 26 C 8.932704 9.965351 10.302365 9.705146 8.691425 27 C 10.153950 11.123641 11.369534 10.729161 9.772019 28 C 10.391226 11.259818 11.335127 10.601969 9.725829 29 C 9.455904 10.260492 10.221269 9.417124 8.582262 30 C 8.134825 8.996838 9.025946 8.239246 7.335582 31 C 11.748581 12.569072 12.582943 11.830876 11.007350 32 H 4.706572 4.813954 5.007571 4.962010 4.780691 33 H 4.037974 5.137482 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389825 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259839 8.457353 9.130683 8.761685 7.655362 38 H 8.973324 10.074174 10.549271 10.039891 8.983871 39 H 11.031525 12.025132 12.331285 11.733344 10.765474 40 H 9.872040 10.579102 10.399840 9.532350 8.788151 41 H 7.472498 8.266540 8.182468 7.322483 6.456848 42 H 4.063706 5.012009 5.101028 4.183376 2.937908 43 H 4.395573 5.620640 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011411 4.719847 3.011788 2.500890 1.397179 27 C 7.205671 5.973455 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153502 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213698 32 H 6.491697 7.731853 9.827942 9.944955 11.274135 33 H 4.645834 5.319028 6.721275 7.304540 8.753981 34 H 3.869498 4.581447 6.217322 6.556879 7.921776 35 H 5.999230 7.050552 9.126274 8.866199 9.894432 36 H 1.080597 2.085192 4.450153 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192237 4.832313 2.704944 2.735571 2.158525 39 H 8.138341 6.859894 5.045625 4.640085 3.394282 40 H 6.933628 6.173890 5.897971 4.612335 3.394989 41 H 4.460968 3.762816 4.053944 2.659028 2.141221 42 H 2.691027 3.886510 6.089344 5.901556 7.094178 43 H 2.826469 3.561691 5.291471 5.482139 6.803185 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434490 13.670141 13.854999 12.829427 11.508835 33 H 9.625362 10.974681 11.514449 10.804058 9.431880 34 H 8.922490 10.199208 10.576865 9.754729 8.413734 35 H 11.135155 12.155787 12.068034 10.938071 9.798263 36 H 6.238316 7.306445 7.293368 6.203430 4.908007 37 H 2.876397 4.206575 5.251150 5.289071 4.302193 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292271 9.440314 9.551287 8.536416 7.252287 43 H 7.806065 9.058900 9.422067 8.615473 7.289891 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933984 4.153353 0.000000 34 H 11.961162 4.989874 3.570838 0.000000 35 H 13.271855 5.609245 7.027140 4.251742 0.000000 36 H 8.608658 6.637567 5.409976 4.506865 5.821173 37 H 6.581516 10.688772 7.349300 6.961836 10.046836 38 H 4.567918 12.460958 9.366727 8.833878 11.410918 39 H 2.664446 14.569343 11.702431 11.008886 13.118469 40 H 2.667201 13.146650 11.418678 10.270979 11.058493 41 H 4.585073 10.736530 8.980988 7.865080 8.942039 42 H 10.873264 4.576695 3.828176 4.524067 6.135249 43 H 10.797526 5.146774 2.781332 4.432925 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590568 2.205562 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525630 6.310316 4.944784 4.290253 0.000000 41 H 4.099306 4.782051 4.286275 4.943659 2.474105 42 H 2.673876 7.060796 8.459069 10.369237 8.874993 43 H 3.380086 6.114645 7.755261 9.875801 9.147344 41 42 43 41 H 0.000000 42 H 6.515729 0.000000 43 H 6.776027 1.779838 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): 0.3357452 0.0584791 0.0557241 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 2822.9050722695 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 = 2822.8698545964 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 62. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1676 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 62. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3189 992. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 1 cycles NFock= 1 Conv=0.10D-07 -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 -0.000000447 -0.000000162 -0.000000480 2 9 -0.000001594 0.000001500 0.000000709 3 9 0.000000210 -0.000000105 0.000000003 4 8 -0.000001038 0.000000012 -0.000000385 5 1 -0.000001205 0.000000332 -0.000000128 6 7 -0.000002003 -0.000000244 -0.000000908 7 7 -0.000001040 -0.000000329 -0.000000709 8 7 -0.000001105 -0.000000432 -0.000000764 9 7 0.000000546 0.000000099 0.000000074 10 7 0.000003091 -0.000000292 0.000000906 11 6 -0.000001577 -0.000000224 -0.000000760 12 6 -0.000001661 -0.000000378 -0.000000954 13 6 -0.000000663 -0.000000509 -0.000000690 14 6 -0.000000494 -0.000000111 -0.000000382 15 6 -0.000000708 0.000000592 0.000000013 16 6 -0.000001168 0.000000681 0.000000192 17 6 -0.000001127 0.000001263 0.000000489 18 6 -0.000000449 0.000001552 0.000000958 19 6 -0.000000260 -0.000000428 0.000000525 20 6 -0.000000395 0.000000855 0.000000031 21 6 0.000000017 -0.000000047 -0.000000268 22 6 0.000000023 -0.000000245 -0.000000052 23 6 -0.000000019 -0.000000226 -0.000000018 24 6 0.000000527 -0.000000285 0.000000226 25 6 0.000001090 -0.000000177 0.000000232 26 6 0.000001047 -0.000000292 0.000000215 27 6 0.000001562 -0.000000231 0.000000349 28 6 0.000002129 -0.000000235 0.000000595 29 6 0.000002174 -0.000000231 0.000000678 30 6 0.000001660 -0.000000131 0.000000475 31 6 0.000002714 -0.000000351 0.000000579 32 1 -0.000001668 -0.000000168 -0.000000733 33 1 -0.000001849 -0.000000397 -0.000000999 34 1 -0.000001486 0.000000726 0.000000101 35 1 -0.000000688 0.000001342 0.000001003 36 1 0.000000349 -0.000000029 0.000000036 37 1 -0.000000131 -0.000000281 -0.000000139 38 1 0.000000698 -0.000000343 -0.000000014 39 1 0.000001605 -0.000000355 0.000000284 40 1 0.000002566 -0.000000179 0.000000767 41 1 0.000001645 -0.000000108 0.000000449 42 1 -0.000000225 -0.000000614 -0.000000614 43 1 -0.000000653 -0.000000813 -0.000000891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003091 RMS 0.000000899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000656 RMS 0.000000100 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= -3.27D-11 DEPred=-2.43D-12 R= 1.35D+01 Trust test= 1.35D+01 RLast= 4.70D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.38454729D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50209 0.49791 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 -0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 -0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 0.00000 -0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 0.00000 -0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 -0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 -0.00000 0.00000 0.00000 2.54132 R12 2.71830 0.00000 -0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 -0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 0.00000 -0.00000 0.00000 0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 0.00000 -0.00000 0.00000 0.00000 2.04729 R20 2.05648 0.00000 -0.00000 0.00000 0.00000 2.05648 R21 2.94906 0.00000 -0.00000 0.00000 0.00000 2.94906 R22 2.77743 0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 -0.00000 -0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 -0.00000 -0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 -0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 -0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 -0.00000 -0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 -0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 -0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 -0.00000 0.00000 0.00000 2.64086 R41 2.04079 -0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 -0.00000 -0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 -0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 -0.00000 0.00000 0.00000 2.61075 R45 2.04107 -0.00000 -0.00000 0.00000 0.00000 2.04107 R46 2.04040 0.00000 -0.00000 0.00000 0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 -0.00000 -0.00000 0.00000 -0.00000 1.90320 A3 1.78857 0.00000 -0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 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0.00000 -3.11765 D41 1.95647 0.00000 -0.00000 0.00000 0.00000 1.95647 D42 -1.09299 0.00000 -0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 -0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 -0.00000 0.00000 0.00000 1.03035 D45 0.09162 -0.00000 -0.00000 0.00000 0.00000 0.09162 D46 -3.03115 -0.00000 -0.00000 0.00000 0.00000 -3.03115 D47 -1.97013 -0.00000 -0.00000 0.00000 0.00000 -1.97013 D48 1.19029 -0.00000 -0.00000 0.00000 0.00000 1.19029 D49 2.21915 -0.00000 -0.00000 0.00000 0.00000 2.21915 D50 -0.90362 -0.00000 -0.00000 0.00000 0.00000 -0.90362 D51 -3.08135 -0.00000 -0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 -0.00000 -0.00000 0.00000 0.00000 -0.00964 D53 -0.02929 -0.00000 -0.00000 0.00000 0.00000 -0.02929 D54 3.04243 0.00000 -0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 0.00000 0.00000 -0.00000 -0.00000 0.04918 D56 3.13714 0.00000 0.00000 -0.00000 -0.00000 3.13714 D57 -3.00153 0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 -0.00000 0.00000 -0.00000 -0.00000 0.08644 D59 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 -0.00000 -0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 -0.00000 0.00000 0.00000 0.06371 D62 -3.13765 -0.00000 -0.00000 0.00000 0.00000 -3.13765 D63 -3.10149 -0.00000 -0.00000 0.00000 0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 -0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 -0.00000 -0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 -0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 -0.00000 0.00000 0.00000 0.09279 D72 -3.10669 -0.00000 -0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 -0.00000 0.00000 0.00000 -3.06735 D74 0.01637 -0.00000 -0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 0.00000 0.00000 -0.00000 -0.00000 3.13564 D77 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-0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D98 -0.00214 0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 0.00000 -0.00000 0.00000 0.00000 0.00123 D100 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 -0.00000 0.00000 -0.00000 0.00052 D104 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 -0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.312575D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233478 5.334817 7.763217 2 9 0 -0.209879 7.357470 1.458843 3 9 0 3.035400 10.100011 4.839444 4 8 0 2.786670 5.893093 5.091415 5 1 0 1.841210 5.708171 5.039603 6 7 0 4.846980 6.242487 1.499956 7 7 0 4.806165 8.242546 2.548197 8 7 0 4.711673 7.233155 3.441762 9 7 0 1.918374 7.707936 8.768187 10 7 0 -0.159774 9.190522 15.909505 11 6 0 4.889050 7.595863 1.403999 12 6 0 4.725122 6.052915 2.797277 13 6 0 4.466992 7.506983 4.832559 14 6 0 2.978494 7.285974 5.179772 15 6 0 2.077014 8.054428 4.163792 16 6 0 1.283488 7.344932 3.263290 17 6 0 0.549889 8.050029 2.326598 18 6 0 0.525055 9.443468 2.307305 19 6 0 1.348629 10.127441 3.174046 20 6 0 2.124198 9.440051 4.058440 21 6 0 2.626815 7.812875 6.505994 22 6 0 2.252296 7.097361 7.625953 23 6 0 1.777286 5.495466 9.377440 24 6 0 1.657976 6.836583 9.749518 25 6 0 1.270651 7.320232 11.080425 26 6 0 1.068403 6.441365 12.147571 27 6 0 0.700316 6.918353 13.391496 28 6 0 0.530010 8.292024 13.583791 29 6 0 0.732241 9.179786 12.523066 30 6 0 1.099784 8.692671 11.283586 31 6 0 0.149365 8.788416 14.867562 32 1 0 4.989784 8.118157 0.467344 33 1 0 4.646962 5.111121 3.311733 34 1 0 1.269190 6.266408 3.229061 35 1 0 -0.182923 9.937143 1.649698 36 1 0 2.643803 8.886337 6.628801 37 1 0 1.608242 4.622606 9.985547 38 1 0 1.201771 5.377086 12.017799 39 1 0 0.545723 6.235934 14.214102 40 1 0 0.599872 10.240730 12.676263 41 1 0 1.258042 9.368504 10.456527 42 1 0 4.749552 8.536192 5.018572 43 1 0 5.061613 6.838362 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057354 0.000000 3 F 5.647885 5.429717 0.000000 4 O 2.784998 4.931460 4.221790 0.000000 5 H 2.776930 4.443984 4.555701 0.964768 0.000000 6 N 6.847094 5.178485 5.414286 4.155181 4.674318 7 N 6.501541 5.208719 3.440290 4.008273 4.628295 8 N 5.331052 5.307457 3.603092 2.867535 3.621910 9 N 2.596334 7.620945 4.733370 4.191210 4.231709 10 N 9.325027 14.566545 11.557793 11.686986 11.588162 11 C 7.252865 5.104794 4.637786 4.573453 5.105912 12 C 5.602189 5.277074 4.837829 3.007692 3.669309 13 C 4.277341 5.768660 2.961975 2.344169 3.189565 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514048 3.610039 2.357841 2.456719 2.515466 16 C 5.019202 2.342292 3.625453 2.776588 2.478977 17 C 6.305844 1.345320 4.085901 4.159300 3.809488 18 C 7.040362 2.368840 3.625549 5.046914 4.811461 19 C 6.694228 3.611594 2.370548 4.865591 4.822124 20 C 5.530847 4.067304 1.369600 3.753242 3.869069 21 C 2.806438 5.807578 2.859252 2.390011 2.682771 22 C 1.767981 6.645541 4.170587 2.856519 2.964465 23 C 1.685122 8.373772 6.586204 4.421195 4.343519 24 C 2.555758 8.514429 6.054427 4.884880 4.846669 25 C 3.984066 9.734896 7.056300 6.340606 6.278202 26 C 4.669519 10.803803 8.406158 7.283020 7.187351 27 C 6.044477 11.975370 9.418767 8.619476 8.515885 28 C 6.747293 12.183398 9.274126 9.108668 9.022123 29 C 6.300291 11.252798 8.073996 8.381674 8.323710 30 C 4.995342 10.001178 6.874168 7.001871 6.960192 31 C 8.169614 13.489640 10.517254 10.531444 10.437386 32 H 8.280939 5.347730 5.182916 5.584501 6.052032 33 H 5.068595 5.662878 5.460774 2.690620 3.348768 34 H 4.728244 2.551809 4.517670 2.431148 1.979116 35 H 8.024681 2.586864 4.534160 6.084262 5.785565 36 H 3.750808 6.099951 2.197306 3.368007 3.642862 37 H 2.415971 9.137271 7.649910 5.191854 5.069032 38 H 4.378090 10.835415 8.786182 7.124111 7.015249 39 H 6.728629 12.826746 10.440967 9.400149 9.280531 40 H 7.132649 11.610315 8.207761 9.011879 8.966805 41 H 4.947325 9.335811 5.936811 6.572641 6.563626 42 H 4.910449 6.217477 2.327216 3.293051 4.056674 43 H 3.949806 6.633474 3.888323 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033137 0.000000 10 N 15.536847 14.285789 13.528005 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340060 13 C 3.584631 2.423716 1.438460 4.693080 12.121881 14 C 4.256894 3.343740 2.455072 3.765453 11.340336 15 C 4.248749 3.177074 2.852586 4.620138 12.010650 16 C 4.125919 3.704905 3.434647 5.553265 12.861414 17 C 4.734505 4.266387 4.385353 6.594228 13.649165 18 C 5.438486 4.452881 4.868290 6.833477 13.621777 19 C 5.489436 3.987364 4.445068 6.121522 12.858655 20 C 4.917703 3.302696 3.456257 5.022381 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798043 4.855351 1.337537 8.877874 23 C 8.487391 7.959844 6.845616 2.299156 7.750711 24 C 8.864422 7.984163 7.019268 1.337936 6.840371 25 C 10.282852 9.281673 8.378389 2.432346 5.372533 26 C 11.299951 10.457681 9.470558 3.707680 4.818551 27 C 12.611913 11.669988 10.732535 4.845833 3.498983 28 C 12.994457 11.835214 11.021265 5.045667 2.586899 29 C 12.127150 10.815419 10.104224 4.203852 3.501967 30 C 10.759382 9.499837 8.756149 2.822592 4.820111 31 C 14.395910 13.181446 12.400903 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630350 14.087232 34 H 3.973784 4.108393 3.581973 5.760327 13.091450 35 H 6.242823 5.345088 5.871977 7.749690 14.279358 36 H 6.176486 4.662789 4.143225 2.547911 9.699693 37 H 9.225979 8.868193 7.698530 3.331277 7.686679 38 H 11.165191 10.529761 9.450546 4.062802 5.616180 39 H 13.422010 12.580588 11.592795 5.805941 3.478751 40 H 12.606892 11.147348 10.546490 4.840098 3.483368 41 H 10.142614 8.740632 8.105197 2.458458 5.637096 42 H 4.201337 2.488410 2.045891 4.770869 11.964199 43 H 4.002419 3.235544 2.078259 4.651190 11.922923 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966647 3.589693 2.541444 1.560578 0.000000 16 C 4.064481 3.705580 3.552965 2.559184 1.394264 17 C 4.459348 4.652158 4.681713 3.823938 2.389019 18 C 4.824320 5.420008 5.066137 4.350311 2.790081 19 C 4.698568 5.305132 4.397915 3.841007 2.409881 20 C 4.253410 4.452867 3.134437 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524658 3.588275 2.558661 3.596285 23 C 8.813088 7.231807 5.651253 4.719029 5.815518 24 C 8.981317 7.639057 5.702324 4.777898 5.732284 25 C 10.334507 9.063664 7.020492 6.142932 7.002077 26 C 11.461002 10.047412 8.136052 7.274066 8.207314 27 C 12.716313 11.365981 9.369618 8.529810 9.398749 28 C 12.955046 11.788192 9.628093 8.811059 9.549139 29 C 11.975873 10.968655 8.711517 7.909245 8.541212 30 C 10.638034 9.598376 7.372903 6.539488 7.214832 31 C 14.323210 13.195162 10.999329 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706593 33 H 3.141974 1.075989 2.843494 3.317128 3.999212 34 H 4.266344 3.489339 3.786313 2.786846 2.173320 35 H 5.591679 6.363416 6.136610 5.429979 3.869444 36 H 5.831382 5.200071 2.907425 2.184689 2.662628 37 H 9.656445 7.964418 6.560896 5.662737 6.774214 38 H 11.453024 9.893875 8.174705 7.318416 8.343838 39 H 13.594582 12.159143 10.247207 9.414886 10.327657 40 H 12.347321 11.495645 9.162515 8.401537 8.912016 41 H 9.913362 9.037582 6.737331 5.927987 6.480434 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788803 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784701 2.381553 1.377437 0.000000 20 C 2.393445 2.722110 2.371443 1.362411 0.000000 21 C 3.540993 4.673031 4.970435 4.253570 2.981753 22 C 4.475792 5.647028 6.064289 5.460538 4.269867 23 C 6.406808 7.599122 8.193998 7.753775 6.631128 24 C 6.516887 7.602634 7.966549 7.359503 6.275650 25 C 7.817185 8.813716 9.057134 8.390312 7.384474 26 C 8.932701 9.965348 10.302363 9.705145 8.691425 27 C 10.153946 11.123636 11.369530 10.729159 9.772018 28 C 10.391220 11.259811 11.335122 10.601966 9.725828 29 C 9.455899 10.260485 10.221264 9.417121 8.582260 30 C 8.134820 8.996833 9.025942 8.239243 7.335581 31 C 11.748575 12.569065 12.582936 11.830872 11.007348 32 H 4.706571 4.813952 5.007566 4.962003 4.780686 33 H 4.037972 5.137478 6.063681 6.005117 5.065723 34 H 1.079162 2.124414 3.390734 3.862242 3.389825 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943735 4.857245 4.845081 3.892704 2.680176 37 H 7.259839 8.457354 9.130685 8.761687 7.655363 38 H 8.973323 10.074172 10.549270 10.039891 8.983872 39 H 11.031521 12.025128 12.331282 11.733342 10.765474 40 H 9.872034 10.579094 10.399833 9.532345 8.788148 41 H 7.472493 8.266535 8.182463 7.322480 6.456846 42 H 4.063707 5.012011 5.101029 4.183376 2.937908 43 H 4.395573 5.620640 6.103746 5.458308 4.164019 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786461 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011788 2.500890 1.397179 27 C 7.205672 5.973455 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153502 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213698 32 H 6.491696 7.731853 9.827942 9.944955 11.274135 33 H 4.645834 5.319029 6.721277 7.304543 8.753984 34 H 3.869496 4.581446 6.217321 6.556876 7.921772 35 H 5.999229 7.050552 9.126275 8.866198 9.894428 36 H 1.080597 2.085192 4.450154 3.861635 4.914793 37 H 4.829347 3.479497 1.077152 2.227079 2.930856 38 H 6.192238 4.832314 2.704945 2.735572 2.158525 39 H 8.138342 6.859894 5.045626 4.640085 3.394282 40 H 6.933628 6.173889 5.897972 4.612335 3.394989 41 H 4.460967 3.762815 4.053944 2.659028 2.141221 42 H 2.691027 3.886510 6.089344 5.901556 7.094179 43 H 2.826471 3.561692 5.291472 5.482142 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434491 13.670141 13.854999 12.829426 11.508834 33 H 9.625366 10.974686 11.514453 10.804061 9.431883 34 H 8.922486 10.199203 10.576859 9.754723 8.413729 35 H 11.135152 12.155782 12.068027 10.938064 9.798257 36 H 6.238317 7.306446 7.293368 6.203430 4.908007 37 H 2.876398 4.206576 5.251150 5.289071 4.302193 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292273 9.440316 9.551290 8.536418 7.252289 43 H 7.806070 9.058905 9.422073 8.615479 7.289896 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961155 4.989877 3.570836 0.000000 35 H 13.271846 5.609240 7.027136 4.251742 0.000000 36 H 8.608658 6.637565 5.409976 4.506863 5.821171 37 H 6.581517 10.688773 7.349303 6.961835 10.046838 38 H 4.567918 12.460959 9.366732 8.833876 11.410916 39 H 2.664446 14.569344 11.702436 11.008881 13.118465 40 H 2.667201 13.146648 11.418680 10.270972 11.058484 41 H 4.585073 10.736528 8.980989 7.865074 8.942033 42 H 10.873267 4.576695 3.828177 4.524068 6.135250 43 H 10.797533 5.146775 2.781332 4.432925 7.180856 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590569 2.205563 0.000000 39 H 8.304418 4.648920 2.447809 0.000000 40 H 6.525630 6.310316 4.944784 4.290253 0.000000 41 H 4.099305 4.782051 4.286275 4.943659 2.474105 42 H 2.673877 7.060795 8.459071 10.369240 8.874995 43 H 3.380088 6.114645 7.755265 9.875807 9.147350 41 42 43 41 H 0.000000 42 H 6.515730 0.000000 43 H 6.776032 1.779838 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): 0.3357452 0.0584791 0.0557241 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 2822.9051920142 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 = 2822.8699743364 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000005 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2047 1763. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2480 1690. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 4 cycles NFock= 4 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 -0.000000542 -0.000000095 -0.000000193 2 9 -0.000001652 0.000001416 0.000000619 3 9 0.000000285 0.000000003 0.000000107 4 8 -0.000001099 0.000000009 -0.000000392 5 1 -0.000001133 0.000000333 -0.000000141 6 7 -0.000001954 -0.000000252 -0.000000941 7 7 -0.000001069 -0.000000343 -0.000000669 8 7 -0.000001045 -0.000000432 -0.000000789 9 7 0.000000603 -0.000000254 0.000000108 10 7 0.000003124 -0.000000322 0.000000844 11 6 -0.000001568 -0.000000254 -0.000000772 12 6 -0.000001745 -0.000000353 -0.000000906 13 6 -0.000000622 -0.000000525 -0.000000660 14 6 -0.000000630 -0.000000038 -0.000000222 15 6 -0.000000554 0.000000243 0.000000183 16 6 -0.000001098 0.000000733 0.000000209 17 6 -0.000001175 0.000001025 0.000000507 18 6 -0.000000796 0.000000930 0.000000596 19 6 -0.000000178 0.000001202 0.000000581 20 6 -0.000000174 0.000000183 0.000000260 21 6 -0.000000081 -0.000000109 -0.000000013 22 6 0.000000014 -0.000000078 -0.000000124 23 6 0.000000002 -0.000000145 -0.000000227 24 6 0.000000556 -0.000000111 -0.000000018 25 6 0.000001102 -0.000000225 0.000000220 26 6 0.000001111 -0.000000261 0.000000127 27 6 0.000001626 -0.000000322 0.000000327 28 6 0.000002154 -0.000000287 0.000000523 29 6 0.000002147 -0.000000178 0.000000574 30 6 0.000001627 -0.000000199 0.000000424 31 6 0.000002641 -0.000000266 0.000000789 32 1 -0.000001658 -0.000000160 -0.000000749 33 1 -0.000001842 -0.000000384 -0.000001011 34 1 -0.000001500 0.000000745 0.000000096 35 1 -0.000000753 0.000001446 0.000000922 36 1 0.000000365 -0.000000180 0.000000016 37 1 -0.000000087 -0.000000146 -0.000000223 38 1 0.000000718 -0.000000278 0.000000011 39 1 0.000001633 -0.000000344 0.000000301 40 1 0.000002541 -0.000000175 0.000000775 41 1 0.000001610 -0.000000135 0.000000492 42 1 -0.000000228 -0.000000641 -0.000000634 43 1 -0.000000676 -0.000000776 -0.000000928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003124 RMS 0.000000890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000044 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= 1.14D-11 DEPred=-1.31D-12 R=-8.66D+00 Trust test=-8.66D+00 RLast= 1.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-2.03866737D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 -0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 -0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 -0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 -0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 -0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 -0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 -0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 -0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 -0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 0.00000 0.00000 0.00000 0.00000 3.13363 D5 -2.85364 -0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 0.00000 0.00000 0.00000 0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 -0.00000 0.00000 -0.00000 -0.00000 -3.03366 D14 0.00605 0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35855 -0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83855 0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93627 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 -0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89022 -0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 -0.00000 -0.00000 -0.06820 D40 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 -0.00000 0.00000 -0.00000 -0.00000 1.03035 D45 0.09162 -0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97013 -0.00000 0.00000 -0.00000 -0.00000 -1.97013 D48 1.19029 -0.00000 0.00000 -0.00000 -0.00000 1.19029 D49 2.21915 -0.00000 0.00000 -0.00000 -0.00000 2.21915 D50 -0.90362 -0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00963 D53 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 0.00000 0.00000 0.00000 0.00000 3.04243 D55 0.04918 -0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 0.00000 0.00000 -0.06331 D61 0.06371 -0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 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0.00000 -0.00003 -0.00003 0.06709 D81 0.07816 -0.00000 0.00000 -0.00003 -0.00003 0.07813 D82 -3.06288 -0.00000 0.00000 -0.00003 -0.00003 -3.06291 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 0.00000 0.00000 -0.00000 -0.00000 -3.13319 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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=-4.213123D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233473 5.334818 7.763215 2 9 0 -0.209870 7.357452 1.458832 3 9 0 3.035379 10.100014 4.839444 4 8 0 2.786675 5.893095 5.091416 5 1 0 1.841215 5.708168 5.039599 6 7 0 4.846994 6.242491 1.499964 7 7 0 4.806161 8.242553 2.548198 8 7 0 4.711675 7.233163 3.441766 9 7 0 1.918368 7.707937 8.768186 10 7 0 -0.159754 9.190522 15.909512 11 6 0 4.889054 7.595867 1.404002 12 6 0 4.725134 6.052922 2.797285 13 6 0 4.466988 7.506994 4.832562 14 6 0 2.978491 7.285977 5.179771 15 6 0 2.077009 8.054425 4.163789 16 6 0 1.283491 7.344924 3.263284 17 6 0 0.549890 8.050016 2.326590 18 6 0 0.525046 9.443455 2.307297 19 6 0 1.348613 10.127435 3.174041 20 6 0 2.124183 9.440049 4.058437 21 6 0 2.626807 7.812878 6.505993 22 6 0 2.252289 7.097362 7.625952 23 6 0 1.777281 5.495467 9.377438 24 6 0 1.657970 6.836584 9.749517 25 6 0 1.270648 7.320232 11.080425 26 6 0 1.068373 6.441362 12.147563 27 6 0 0.700291 6.918350 13.391490 28 6 0 0.530019 8.292023 13.583795 29 6 0 0.732277 9.179788 12.523077 30 6 0 1.099814 8.692673 11.283595 31 6 0 0.149380 8.788415 14.867567 32 1 0 4.989787 8.118159 0.467347 33 1 0 4.646979 5.111128 3.311743 34 1 0 1.269200 6.266400 3.229054 35 1 0 -0.182932 9.937125 1.649687 36 1 0 2.643792 8.886339 6.628800 37 1 0 1.608241 4.622606 9.985545 38 1 0 1.201713 5.377080 12.017783 39 1 0 0.545676 6.235929 14.214090 40 1 0 0.599934 10.240735 12.676282 41 1 0 1.258094 9.368509 10.456542 42 1 0 4.749542 8.536205 5.018573 43 1 0 5.061612 6.838378 5.451952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057352 0.000000 3 F 5.647883 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776931 4.443982 4.555700 0.964768 0.000000 6 N 6.847093 5.178485 5.414293 4.155181 4.674316 7 N 6.501541 5.208714 3.440297 4.008271 4.628292 8 N 5.331052 5.307455 3.603097 2.867535 3.621908 9 N 2.596334 7.620951 4.733367 4.191211 4.231713 10 N 9.325028 14.566565 11.557788 11.686987 11.588170 11 C 7.252864 5.104790 4.637793 4.573451 5.105908 12 C 5.602188 5.277075 4.837834 3.007692 3.669307 13 C 4.277343 5.768658 2.961977 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514046 3.610039 2.357841 2.456719 2.515465 16 C 5.019200 2.342292 3.625453 2.776587 2.478975 17 C 6.305842 1.345320 4.085901 4.159300 3.809486 18 C 7.040359 2.368841 3.625549 5.046914 4.811459 19 C 6.694226 3.611595 2.370548 4.865592 4.822124 20 C 5.530845 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807580 2.859250 2.390011 2.682773 22 C 1.767981 6.645543 4.170584 2.856519 2.964467 23 C 1.685121 8.373773 6.586202 4.421195 4.343521 24 C 2.555758 8.514434 6.054424 4.884880 4.846672 25 C 3.984066 9.734905 7.056296 6.340606 6.278207 26 C 4.669519 10.803800 8.406155 7.283019 7.187351 27 C 6.044477 11.975372 9.418764 8.619476 8.515887 28 C 6.747293 12.183414 9.274121 9.108669 9.022130 29 C 6.300291 11.252825 8.073990 8.381676 8.323721 30 C 4.995343 10.001203 6.874162 7.001873 6.960204 31 C 8.169614 13.489658 10.517249 10.531445 10.437394 32 H 8.280938 5.347724 5.182924 5.584499 6.052028 33 H 5.068595 5.662882 5.460779 2.690621 3.348769 34 H 4.728243 2.551809 4.517670 2.431147 1.979114 35 H 8.024678 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099955 2.197303 3.368008 3.642864 37 H 2.415970 9.137272 7.649907 5.191853 5.069034 38 H 4.378089 10.835400 8.786182 7.124110 7.015244 39 H 6.728628 12.826740 10.440965 9.400148 9.280530 40 H 7.132650 11.610352 8.207753 9.011881 8.966820 41 H 4.947326 9.335848 5.936803 6.572643 6.563642 42 H 4.910452 6.217474 2.327218 3.293051 4.056673 43 H 3.949809 6.633473 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971916 6.878475 6.033136 0.000000 10 N 15.536843 14.285785 13.527999 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941583 15.441606 12 C 1.316749 2.205242 1.344807 6.802108 14.340055 13 C 3.584631 2.423716 1.438460 4.693078 12.121874 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248752 3.177074 2.852587 4.620140 12.010655 16 C 4.125919 3.704901 3.434645 5.553269 12.861426 17 C 4.734508 4.266383 4.385353 6.594233 13.649180 18 C 5.438492 4.452881 4.868292 6.833480 13.621791 19 C 5.489444 3.987368 4.445072 6.121524 12.858662 20 C 4.917709 3.302699 3.456261 5.022381 12.071728 21 C 5.696989 4.538540 3.751297 2.372850 9.903989 22 C 6.707535 5.798043 4.855351 1.337537 8.877874 23 C 8.487389 7.959843 6.845616 2.299155 7.750712 24 C 8.864421 7.984162 7.019267 1.337936 6.840371 25 C 10.282851 9.281671 8.378386 2.432345 5.372533 26 C 11.299952 10.457684 9.470560 3.707680 4.818551 27 C 12.611912 11.669989 10.732535 4.845833 3.498983 28 C 12.994454 11.835211 11.021260 5.045667 2.586899 29 C 12.127145 10.815413 10.104215 4.203851 3.501967 30 C 10.759377 9.499830 8.756140 2.822591 4.820111 31 C 14.395907 13.181442 12.400898 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630348 14.087225 34 H 3.973781 4.108386 3.581970 5.760332 13.091463 35 H 6.242828 5.345087 5.871978 7.749695 14.279375 36 H 6.176487 4.662790 4.143225 2.547910 9.699692 37 H 9.225976 8.868192 7.698529 3.331277 7.686680 38 H 11.165193 10.529768 9.450553 4.062803 5.616180 39 H 13.422011 12.580592 11.592798 5.805941 3.478751 40 H 12.606885 11.147338 10.546477 4.840097 3.483368 41 H 10.142608 8.740621 8.105184 2.458456 5.637096 42 H 4.201337 2.488410 2.045891 4.770868 11.964191 43 H 4.002419 3.235544 2.078259 4.651185 11.922911 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541443 1.560577 0.000000 16 C 4.064479 3.705581 3.552963 2.559184 1.394264 17 C 4.459346 4.652161 4.681711 3.823938 2.389019 18 C 4.824323 5.420012 5.066137 4.350311 2.790081 19 C 4.698574 5.305138 4.397916 3.841007 2.409882 20 C 4.253415 4.452872 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506033 1.469752 2.417963 22 C 6.775965 5.524658 3.588275 2.558660 3.596285 23 C 8.813086 7.231805 5.651253 4.719029 5.815517 24 C 8.981316 7.639055 5.702322 4.777898 5.732285 25 C 10.334505 9.063662 7.020489 6.142932 7.002079 26 C 11.461003 10.047412 8.136056 7.274067 8.207312 27 C 12.716314 11.365980 9.369619 8.529810 9.398749 28 C 12.955044 11.788187 9.628088 8.811058 9.549143 29 C 11.975869 10.968648 8.711506 7.909244 8.541220 30 C 10.638030 9.598369 7.372891 6.539487 7.214840 31 C 14.323207 13.195157 10.999323 10.203655 10.900704 32 H 1.077153 3.124716 4.438687 5.190837 4.706593 33 H 3.141974 1.075988 2.843494 3.317130 3.999216 34 H 4.266339 3.489337 3.786311 2.786846 2.173320 35 H 5.591681 6.363421 6.136610 5.429979 3.869444 36 H 5.831383 5.200072 2.907423 2.184689 2.662630 37 H 9.656443 7.964415 6.560896 5.662737 6.774213 38 H 11.453028 9.893880 8.174715 7.318418 8.343833 39 H 13.594584 12.159144 10.247212 9.414887 10.327655 40 H 12.347314 11.495635 9.162499 8.401535 8.912027 41 H 9.913355 9.037572 6.737314 5.927986 6.480446 42 H 3.737488 3.331878 1.083380 2.173862 2.846963 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540995 4.673032 4.970436 4.253570 2.981753 22 C 4.475794 5.647030 6.064290 5.460538 4.269866 23 C 6.406809 7.599122 8.193997 7.753774 6.631126 24 C 6.516891 7.602638 7.966551 7.359503 6.275650 25 C 7.817191 8.813722 9.057139 8.390314 7.384475 26 C 8.932699 9.965345 10.302359 9.705141 8.691422 27 C 10.153947 11.123637 11.369529 10.729157 9.772017 28 C 10.391230 11.259823 11.335132 10.601972 9.725830 29 C 9.455915 10.260507 10.221283 9.417132 8.582265 30 C 8.134836 8.996853 9.025960 8.239254 7.335586 31 C 11.748585 12.569079 12.582948 11.830878 11.007351 32 H 4.706568 4.813950 5.007568 4.962009 4.780691 33 H 4.037975 5.137483 6.063687 6.005124 5.065728 34 H 1.079162 2.124414 3.390734 3.862243 3.389825 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943739 4.857249 4.845085 3.892707 2.680178 37 H 7.259839 8.457354 9.130684 8.761685 7.655362 38 H 8.973314 10.074159 10.549257 10.039882 8.983867 39 H 11.031518 12.025123 12.331276 11.733337 10.765470 40 H 9.872056 10.579124 10.399861 9.532363 8.788156 41 H 7.472516 8.266565 8.182491 7.322498 6.456855 42 H 4.063705 5.012008 5.101027 4.183375 2.937908 43 H 4.395572 5.620640 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011413 4.719848 3.011788 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454687 5.534327 4.955936 3.747019 2.414340 30 C 5.092271 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491696 7.731853 9.827941 9.944955 11.274135 33 H 4.645835 5.319028 6.721275 7.304540 8.753980 34 H 3.869499 4.581448 6.217323 6.556881 7.921779 35 H 5.999231 7.050553 9.126275 8.866201 9.894435 36 H 1.080597 2.085192 4.450153 3.861634 4.914792 37 H 4.829347 3.479496 1.077151 2.227079 2.930856 38 H 6.192240 4.832315 2.704944 2.735572 2.158525 39 H 8.138343 6.859895 5.045625 4.640085 3.394282 40 H 6.933626 6.173889 5.897973 4.612335 3.394989 41 H 4.460964 3.762814 4.053946 2.659028 2.141221 42 H 2.691027 3.886510 6.089345 5.901556 7.094177 43 H 2.826469 3.561691 5.291472 5.482139 6.803183 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434492 13.670142 13.854998 12.829423 11.508831 33 H 9.625366 10.974684 11.514447 10.804053 9.431875 34 H 8.922485 10.199206 10.576870 9.754741 8.413746 35 H 11.135148 12.155781 12.068039 10.938088 9.798280 36 H 6.238317 7.306446 7.293367 6.203427 4.908003 37 H 2.876397 4.206576 5.251152 5.289073 4.302195 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292278 9.440319 9.551284 8.536405 7.252276 43 H 7.806074 9.058906 9.422064 8.615460 7.289877 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933983 4.153353 0.000000 34 H 11.961168 4.989870 3.570838 0.000000 35 H 13.271861 5.609242 7.027141 4.251742 0.000000 36 H 8.608656 6.637567 5.409976 4.506867 5.821175 37 H 6.581519 10.688771 7.349300 6.961837 10.046837 38 H 4.567918 12.460963 9.366735 8.833867 11.410901 39 H 2.664446 14.569346 11.702437 11.008879 13.118458 40 H 2.667201 13.146643 11.418670 10.270996 11.058519 41 H 4.585073 10.736523 8.980979 7.865099 8.942067 42 H 10.873260 4.576695 3.828176 4.524065 6.135248 43 H 10.797522 5.146775 2.781332 4.432925 7.180856 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590571 2.205559 0.000000 39 H 8.304420 4.648919 2.447808 0.000000 40 H 6.525625 6.310319 4.944784 4.290253 0.000000 41 H 4.099300 4.782054 4.286275 4.943659 2.474105 42 H 2.673875 7.060796 8.459084 10.369247 8.874975 43 H 3.380084 6.114644 7.755279 9.875812 9.147324 41 42 43 41 H 0.000000 42 H 6.515708 0.000000 43 H 6.776004 1.779838 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): 0.3357453 0.0584790 0.0557241 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 2822.9050670161 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 = 2822.8698493417 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000018 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3064. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3365 2672. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3064. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2962 851. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000557 -0.000000145 -0.000000328 2 9 -0.000001619 0.000001471 0.000000662 3 9 0.000000243 -0.000000025 0.000000044 4 8 -0.000001102 0.000000017 -0.000000349 5 1 -0.000001159 0.000000333 -0.000000139 6 7 -0.000002065 -0.000000227 -0.000000918 7 7 -0.000001029 -0.000000373 -0.000000684 8 7 -0.000001178 -0.000000444 -0.000000723 9 7 0.000000525 -0.000000156 0.000000033 10 7 0.000003098 -0.000000320 0.000000844 11 6 -0.000001517 -0.000000233 -0.000000792 12 6 -0.000001610 -0.000000344 -0.000000925 13 6 -0.000000625 -0.000000497 -0.000000669 14 6 -0.000000557 -0.000000091 -0.000000210 15 6 -0.000000667 0.000000400 0.000000029 16 6 -0.000001135 0.000000760 0.000000234 17 6 -0.000001172 0.000001053 0.000000510 18 6 -0.000000705 0.000001073 0.000000679 19 6 -0.000000232 0.000000801 0.000000521 20 6 -0.000000167 0.000000290 0.000000265 21 6 -0.000000024 -0.000000171 -0.000000141 22 6 0.000000124 -0.000000063 -0.000000042 23 6 0.000000072 -0.000000166 -0.000000114 24 6 0.000000561 -0.000000183 0.000000034 25 6 0.000001101 -0.000000202 0.000000230 26 6 0.000001119 -0.000000268 0.000000179 27 6 0.000001637 -0.000000305 0.000000340 28 6 0.000002138 -0.000000263 0.000000549 29 6 0.000002135 -0.000000203 0.000000592 30 6 0.000001621 -0.000000178 0.000000440 31 6 0.000002673 -0.000000282 0.000000741 32 1 -0.000001670 -0.000000161 -0.000000744 33 1 -0.000001869 -0.000000402 -0.000001001 34 1 -0.000001488 0.000000755 0.000000094 35 1 -0.000000714 0.000001425 0.000000962 36 1 0.000000351 -0.000000119 0.000000006 37 1 -0.000000132 -0.000000187 -0.000000208 38 1 0.000000715 -0.000000300 0.000000007 39 1 0.000001630 -0.000000342 0.000000300 40 1 0.000002524 -0.000000176 0.000000770 41 1 0.000001598 -0.000000128 0.000000471 42 1 -0.000000212 -0.000000633 -0.000000620 43 1 -0.000000662 -0.000000791 -0.000000928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003098 RMS 0.000000888 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 0.000000018 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= 9.09D-13 DEPred=-4.21D-12 R=-2.16D-01 Trust test=-2.16D-01 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-5.07849605D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 -0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 -0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 -0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 -0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29198 -0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 -0.00000 0.00000 -0.00000 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D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 -0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 0.00000 0.00000 0.00000 0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07505 -0.00000 0.00000 0.00001 0.00001 -3.07504 D80 0.06709 0.00000 0.00000 0.00001 0.00001 0.06710 D81 0.07813 0.00000 0.00000 0.00001 0.00001 0.07815 D82 -3.06291 0.00000 0.00000 0.00001 0.00001 -3.06290 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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 0.000010 0.000004 NO Predicted change in Energy=-1.100427D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233477 5.334818 7.763215 2 9 0 -0.209878 7.357460 1.458842 3 9 0 3.035391 10.100013 4.839444 4 8 0 2.786674 5.893094 5.091416 5 1 0 1.841214 5.708170 5.039601 6 7 0 4.846987 6.242488 1.499959 7 7 0 4.806163 8.242549 2.548196 8 7 0 4.711674 7.233159 3.441763 9 7 0 1.918373 7.707937 8.768187 10 7 0 -0.159768 9.190521 15.909507 11 6 0 4.889052 7.595864 1.403999 12 6 0 4.725128 6.052918 2.797280 13 6 0 4.466991 7.506989 4.832559 14 6 0 2.978494 7.285976 5.179771 15 6 0 2.077013 8.054427 4.163792 16 6 0 1.283489 7.344928 3.263289 17 6 0 0.549887 8.050022 2.326598 18 6 0 0.525048 9.443461 2.307305 19 6 0 1.348619 10.127438 3.174046 20 6 0 2.124191 9.440050 4.058439 21 6 0 2.626814 7.812877 6.505994 22 6 0 2.252295 7.097362 7.625953 23 6 0 1.777284 5.495467 9.377438 24 6 0 1.657975 6.836584 9.749517 25 6 0 1.270650 7.320232 11.080425 26 6 0 1.068386 6.441364 12.147566 27 6 0 0.700301 6.918351 13.391492 28 6 0 0.530013 8.292024 13.583792 29 6 0 0.732260 9.179787 12.523071 30 6 0 1.099801 8.692672 11.283591 31 6 0 0.149369 8.788415 14.867563 32 1 0 4.989784 8.118156 0.467344 33 1 0 4.646971 5.111124 3.311738 34 1 0 1.269194 6.266404 3.229060 35 1 0 -0.182932 9.937133 1.649698 36 1 0 2.643801 8.886338 6.628800 37 1 0 1.608241 4.622606 9.985545 38 1 0 1.201739 5.377083 12.017789 39 1 0 0.545695 6.235931 14.214094 40 1 0 0.599904 10.240732 12.676273 41 1 0 1.258071 9.368507 10.456535 42 1 0 4.749549 8.536199 5.018571 43 1 0 5.061615 6.838370 5.451948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057350 0.000000 3 F 5.647883 5.429717 0.000000 4 O 2.784997 4.931459 4.221790 0.000000 5 H 2.776930 4.443981 4.555700 0.964768 0.000000 6 N 6.847093 5.178488 5.414290 4.155181 4.674316 7 N 6.501541 5.208718 3.440294 4.008272 4.628293 8 N 5.331052 5.307457 3.603094 2.867535 3.621908 9 N 2.596334 7.620945 4.733368 4.191210 4.231711 10 N 9.325027 14.566548 11.557791 11.686986 11.588165 11 C 7.252865 5.104795 4.637790 4.573452 5.105909 12 C 5.602188 5.277077 4.837832 3.007692 3.669307 13 C 4.277343 5.768660 2.961976 2.344169 3.189564 14 C 3.322085 4.900627 2.835113 1.408801 1.950006 15 C 4.514045 3.610039 2.357841 2.456719 2.515465 16 C 5.019199 2.342292 3.625453 2.776587 2.478975 17 C 6.305840 1.345320 4.085901 4.159300 3.809486 18 C 7.040358 2.368841 3.625549 5.046914 4.811459 19 C 6.694226 3.611595 2.370548 4.865592 4.822124 20 C 5.530844 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807579 2.859251 2.390011 2.682772 22 C 1.767981 6.645540 4.170585 2.856518 2.964466 23 C 1.685121 8.373768 6.586203 4.421194 4.343520 24 C 2.555758 8.514428 6.054425 4.884879 4.846670 25 C 3.984066 9.734896 7.056298 6.340605 6.278204 26 C 4.669519 10.803796 8.406157 7.283019 7.187350 27 C 6.044476 11.975365 9.418765 8.619475 8.515885 28 C 6.747293 12.183401 9.274124 9.108668 9.022126 29 C 6.300291 11.252807 8.073993 8.381674 8.323715 30 C 4.995342 10.001186 6.874165 7.001871 6.960198 31 C 8.169614 13.489643 10.517252 10.531444 10.437389 32 H 8.280939 5.347730 5.182920 5.584500 6.052029 33 H 5.068594 5.662882 5.460777 2.690620 3.348768 34 H 4.728241 2.551809 4.517670 2.431148 1.979114 35 H 8.024677 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197304 3.368007 3.642863 37 H 2.415970 9.137266 7.649908 5.191853 5.069032 38 H 4.378089 10.835401 8.786182 7.124109 7.015245 39 H 6.728628 12.826736 10.440966 9.400147 9.280529 40 H 7.132649 11.610329 8.207758 9.011879 8.966813 41 H 4.947326 9.335826 5.936807 6.572642 6.563634 42 H 4.910451 6.217476 2.327217 3.293051 4.056673 43 H 3.949809 6.633474 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971916 6.878475 6.033137 0.000000 10 N 15.536845 14.285789 13.528003 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802109 14.340058 13 C 3.584631 2.423716 1.438460 4.693080 12.121879 14 C 4.256894 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177074 2.852586 4.620138 12.010651 16 C 4.125921 3.704904 3.434647 5.553265 12.861416 17 C 4.734509 4.266387 4.385354 6.594228 13.649167 18 C 5.438492 4.452883 4.868293 6.833476 13.621779 19 C 5.489443 3.987368 4.445072 6.121521 12.858655 20 C 4.917707 3.302699 3.456259 5.022380 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707535 5.798043 4.855351 1.337537 8.877874 23 C 8.487390 7.959844 6.845616 2.299155 7.750711 24 C 8.864421 7.984163 7.019268 1.337936 6.840371 25 C 10.282851 9.281673 8.378388 2.432346 5.372533 26 C 11.299951 10.457683 9.470559 3.707680 4.818551 27 C 12.611912 11.669990 10.732536 4.845833 3.498983 28 C 12.994455 11.835214 11.021263 5.045667 2.586899 29 C 12.127148 10.815417 10.104220 4.203851 3.501967 30 C 10.759380 9.499834 8.756145 2.822591 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630348 14.087229 34 H 3.973784 4.108390 3.581972 5.760328 13.091453 35 H 6.242828 5.345090 5.871979 7.749689 14.279360 36 H 6.176486 4.662790 4.143225 2.547911 9.699693 37 H 9.225977 8.868193 7.698530 3.331277 7.686679 38 H 11.165192 10.529766 9.450550 4.062802 5.616180 39 H 13.422010 12.580591 11.592798 5.805941 3.478751 40 H 12.606889 11.147345 10.546484 4.840098 3.483368 41 H 10.142611 8.740627 8.105191 2.458457 5.637096 42 H 4.201337 2.488410 2.045891 4.770869 11.964198 43 H 4.002418 3.235544 2.078259 4.651189 11.922919 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705582 3.552965 2.559184 1.394264 17 C 4.459350 4.652161 4.681713 3.823938 2.389019 18 C 4.824325 5.420012 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610307 2.506033 1.469752 2.417962 22 C 6.775965 5.524658 3.588275 2.558660 3.596284 23 C 8.813087 7.231806 5.651254 4.719029 5.815516 24 C 8.981316 7.639055 5.702324 4.777897 5.732283 25 C 10.334506 9.063663 7.020491 6.142932 7.002077 26 C 11.461003 10.047412 8.136055 7.274066 8.207311 27 C 12.716314 11.365981 9.369620 8.529810 9.398747 28 C 12.955046 11.788190 9.628092 8.811058 9.549140 29 C 11.975872 10.968652 8.711513 7.909244 8.541215 30 C 10.638033 9.598373 7.372898 6.539487 7.214835 31 C 14.323209 13.195160 10.999328 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266343 3.489340 3.786313 2.786846 2.173320 35 H 5.591684 6.363421 6.136611 5.429979 3.869444 36 H 5.831383 5.200071 2.907423 2.184689 2.662629 37 H 9.656444 7.964416 6.560897 5.662737 6.774212 38 H 11.453026 9.893878 8.174711 7.318416 8.343833 39 H 13.594583 12.159144 10.247211 9.414886 10.327654 40 H 12.347318 11.495641 9.162508 8.401536 8.912021 41 H 9.913359 9.037577 6.737323 5.927986 6.480439 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673031 4.970434 4.253570 2.981753 22 C 4.475791 5.647027 6.064287 5.460537 4.269865 23 C 6.406806 7.599119 8.193994 7.753772 6.631126 24 C 6.516886 7.602633 7.966546 7.359501 6.275648 25 C 7.817185 8.813715 9.057133 8.390311 7.384473 26 C 8.932697 9.965342 10.302356 9.705140 8.691422 27 C 10.153943 11.123632 11.369525 10.729155 9.772016 28 C 10.391222 11.259812 11.335122 10.601966 9.725827 29 C 9.455904 10.260492 10.221269 9.417124 8.582261 30 C 8.134826 8.996840 9.025948 8.239246 7.335582 31 C 11.748577 12.569067 12.582937 11.830872 11.007348 32 H 4.706571 4.813954 5.007570 4.962009 4.780690 33 H 4.037974 5.137482 6.063685 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389825 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857247 4.845082 3.892705 2.680177 37 H 7.259836 8.457349 9.130680 8.761683 7.655361 38 H 8.973314 10.074160 10.549258 10.039883 8.983867 39 H 11.031516 12.025120 12.331273 11.733336 10.765470 40 H 9.872043 10.579106 10.399843 9.532352 8.788151 41 H 7.472503 8.266547 8.182474 7.322487 6.456850 42 H 4.063706 5.012010 5.101029 4.183376 2.937908 43 H 4.395573 5.620640 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011788 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454688 5.534327 4.955936 3.747019 2.414340 30 C 5.092272 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491696 7.731853 9.827941 9.944955 11.274135 33 H 4.645834 5.319028 6.721275 7.304541 8.753982 34 H 3.869497 4.581446 6.217319 6.556876 7.921773 35 H 5.999229 7.050550 9.126271 8.866195 9.894427 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192238 4.832314 2.704944 2.735572 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933627 6.173889 5.897972 4.612335 3.394989 41 H 4.460966 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886511 6.089346 5.901557 7.094180 43 H 2.826470 3.561692 5.291473 5.482142 6.803187 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434492 13.670142 13.854999 12.829425 11.508833 33 H 9.625366 10.974685 11.514450 10.804057 9.431879 34 H 8.922482 10.199201 10.576862 9.754730 8.413735 35 H 11.135144 12.155775 12.068027 10.938071 9.798264 36 H 6.238317 7.306446 7.293368 6.203429 4.908005 37 H 2.876397 4.206575 5.251151 5.289072 4.302194 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292277 9.440320 9.551289 8.536413 7.252284 43 H 7.806074 9.058908 9.422071 8.615471 7.289888 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933986 4.153353 0.000000 34 H 11.961158 4.989875 3.570838 0.000000 35 H 13.271848 5.609245 7.027140 4.251742 0.000000 36 H 8.608658 6.637566 5.409976 4.506865 5.821173 37 H 6.581518 10.688772 7.349301 6.961833 10.046833 38 H 4.567918 12.460961 9.366733 8.833867 11.410903 39 H 2.664446 14.569346 11.702436 11.008876 13.118454 40 H 2.667201 13.146647 11.418675 10.270982 11.058497 41 H 4.585073 10.736526 8.980984 7.865085 8.942047 42 H 10.873266 4.576695 3.828176 4.524067 6.135250 43 H 10.797530 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590570 2.205561 0.000000 39 H 8.304419 4.648919 2.447808 0.000000 40 H 6.525628 6.310317 4.944784 4.290253 0.000000 41 H 4.099303 4.782053 4.286275 4.943659 2.474105 42 H 2.673876 7.060796 8.459080 10.369246 8.874987 43 H 3.380086 6.114646 7.755274 9.875812 9.147339 41 42 43 41 H 0.000000 42 H 6.515720 0.000000 43 H 6.776019 1.779838 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): 0.3357451 0.0584791 0.0557241 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 2822.9051801193 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 = 2822.8699624446 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000007 0.000005 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2047 1763. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2480 1690. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 4 cycles NFock= 4 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 -0.000000481 -0.000000154 -0.000000252 2 9 -0.000001622 0.000001461 0.000000662 3 9 0.000000271 -0.000000006 0.000000085 4 8 -0.000001090 -0.000000000 -0.000000397 5 1 -0.000001155 0.000000327 -0.000000142 6 7 -0.000001938 -0.000000273 -0.000000913 7 7 -0.000001042 -0.000000336 -0.000000698 8 7 -0.000001045 -0.000000413 -0.000000762 9 7 0.000000620 -0.000000163 0.000000087 10 7 0.000003105 -0.000000302 0.000000887 11 6 -0.000001601 -0.000000234 -0.000000746 12 6 -0.000001749 -0.000000377 -0.000000978 13 6 -0.000000647 -0.000000520 -0.000000685 14 6 -0.000000568 -0.000000037 -0.000000237 15 6 -0.000000632 0.000000320 0.000000090 16 6 -0.000001113 0.000000756 0.000000225 17 6 -0.000001164 0.000001106 0.000000496 18 6 -0.000000720 0.000001033 0.000000687 19 6 -0.000000244 0.000000830 0.000000506 20 6 -0.000000191 0.000000286 0.000000249 21 6 -0.000000062 -0.000000105 -0.000000102 22 6 -0.000000041 -0.000000080 -0.000000080 23 6 -0.000000019 -0.000000154 -0.000000169 24 6 0.000000543 -0.000000180 0.000000042 25 6 0.000001100 -0.000000222 0.000000227 26 6 0.000001101 -0.000000267 0.000000178 27 6 0.000001605 -0.000000234 0.000000341 28 6 0.000002128 -0.000000239 0.000000600 29 6 0.000002130 -0.000000235 0.000000659 30 6 0.000001617 -0.000000160 0.000000453 31 6 0.000002709 -0.000000349 0.000000584 32 1 -0.000001659 -0.000000163 -0.000000743 33 1 -0.000001846 -0.000000386 -0.000001008 34 1 -0.000001494 0.000000740 0.000000092 35 1 -0.000000709 0.000001420 0.000000957 36 1 0.000000364 -0.000000129 0.000000027 37 1 -0.000000096 -0.000000182 -0.000000202 38 1 0.000000717 -0.000000299 0.000000004 39 1 0.000001632 -0.000000343 0.000000281 40 1 0.000002550 -0.000000188 0.000000762 41 1 0.000001624 -0.000000124 0.000000470 42 1 -0.000000222 -0.000000633 -0.000000625 43 1 -0.000000665 -0.000000789 -0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003105 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000023 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= -5.00D-11 DEPred=-1.10D-12 R= 4.55D+01 Trust test= 4.55D+01 RLast= 2.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-9.80511007D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 -0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 -0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 -0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 -0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 -0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 -0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 -0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 -0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 -0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 -0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 -0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29197 0.00000 0.00000 0.00000 0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 0.00000 0.00000 0.00000 0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 -0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35855 -0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 -0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 -0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 -0.00000 -0.00000 -0.06820 D40 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 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0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 -0.00001 -0.00001 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07504 -0.00000 0.00000 -0.00005 -0.00005 -3.07508 D80 0.06710 -0.00000 0.00000 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-0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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=-6.385981D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233486 5.334819 7.763218 2 9 0 -0.209873 7.357435 1.458836 3 9 0 3.035368 10.100016 4.839442 4 8 0 2.786683 5.893095 5.091418 5 1 0 1.841224 5.708164 5.039601 6 7 0 4.846997 6.242498 1.499963 7 7 0 4.806156 8.242561 2.548196 8 7 0 4.711675 7.233171 3.441764 9 7 0 1.918370 7.707936 8.768187 10 7 0 -0.159759 9.190524 15.909509 11 6 0 4.889051 7.595875 1.404000 12 6 0 4.725139 6.052930 2.797284 13 6 0 4.466989 7.507002 4.832560 14 6 0 2.978493 7.285978 5.179772 15 6 0 2.077007 8.054422 4.163790 16 6 0 1.283491 7.344916 3.263286 17 6 0 0.549885 8.050004 2.326593 18 6 0 0.525035 9.443443 2.307299 19 6 0 1.348600 10.127427 3.174041 20 6 0 2.124175 9.440045 4.058436 21 6 0 2.626809 7.812878 6.505994 22 6 0 2.252294 7.097362 7.625953 23 6 0 1.777291 5.495467 9.377440 24 6 0 1.657974 6.836583 9.749518 25 6 0 1.270650 7.320231 11.080425 26 6 0 1.068337 6.441360 12.147554 27 6 0 0.700255 6.918348 13.391480 28 6 0 0.530018 8.292025 13.583793 29 6 0 0.732313 9.179792 12.523085 30 6 0 1.099851 8.692676 11.283604 31 6 0 0.149377 8.788417 14.867565 32 1 0 4.989779 8.118166 0.467344 33 1 0 4.646990 5.111136 3.311743 34 1 0 1.269205 6.266392 3.229058 35 1 0 -0.182946 9.937109 1.649689 36 1 0 2.643788 8.886340 6.628799 37 1 0 1.608257 4.622605 9.985547 38 1 0 1.201647 5.377075 12.017768 39 1 0 0.545610 6.235924 14.214073 40 1 0 0.599997 10.240741 12.676296 41 1 0 1.258158 9.368514 10.456558 42 1 0 4.749539 8.536214 5.018570 43 1 0 5.061616 6.838388 5.451950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057351 0.000000 3 F 5.647883 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776930 4.443982 4.555700 0.964768 0.000000 6 N 6.847094 5.178486 5.414292 4.155181 4.674316 7 N 6.501542 5.208714 3.440296 4.008271 4.628292 8 N 5.331053 5.307455 3.603097 2.867535 3.621908 9 N 2.596334 7.620949 4.733367 4.191211 4.231712 10 N 9.325028 14.566560 11.557785 11.686987 11.588169 11 C 7.252865 5.104790 4.637793 4.573451 5.105908 12 C 5.602189 5.277075 4.837834 3.007692 3.669308 13 C 4.277344 5.768658 2.961977 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514046 3.610039 2.357841 2.456719 2.515465 16 C 5.019200 2.342292 3.625453 2.776587 2.478975 17 C 6.305841 1.345320 4.085901 4.159300 3.809486 18 C 7.040358 2.368841 3.625549 5.046914 4.811459 19 C 6.694226 3.611595 2.370549 4.865592 4.822124 20 C 5.530844 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807580 2.859250 2.390011 2.682773 22 C 1.767981 6.645542 4.170584 2.856519 2.964467 23 C 1.685121 8.373770 6.586202 4.421195 4.343520 24 C 2.555758 8.514431 6.054424 4.884880 4.846671 25 C 3.984066 9.734901 7.056295 6.340606 6.278206 26 C 4.669519 10.803782 8.406157 7.283019 7.187345 27 C 6.044477 11.975355 9.418765 8.619476 8.515881 28 C 6.747294 12.183410 9.274120 9.108669 9.022129 29 C 6.300292 11.252835 8.073986 8.381676 8.323726 30 C 4.995343 10.001215 6.874159 7.001873 6.960209 31 C 8.169615 13.489654 10.517247 10.531445 10.437393 32 H 8.280939 5.347724 5.182923 5.584499 6.052028 33 H 5.068596 5.662882 5.460779 2.690622 3.348770 34 H 4.728242 2.551809 4.517670 2.431147 1.979114 35 H 8.024677 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099955 2.197303 3.368007 3.642864 37 H 2.415969 9.137269 7.649907 5.191853 5.069033 38 H 4.378090 10.835370 8.786186 7.124110 7.015232 39 H 6.728629 12.826714 10.440967 9.400148 9.280521 40 H 7.132650 11.610372 8.207748 9.011881 8.966828 41 H 4.947327 9.335874 5.936797 6.572644 6.563653 42 H 4.910452 6.217474 2.327218 3.293051 4.056673 43 H 3.949811 6.633473 3.888324 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971916 6.878475 6.033136 0.000000 10 N 15.536843 14.285785 13.527999 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941583 15.441606 12 C 1.316749 2.205242 1.344807 6.802109 14.340055 13 C 3.584631 2.423716 1.438460 4.693079 12.121874 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177073 2.852586 4.620139 12.010653 16 C 4.125920 3.704901 3.434645 5.553268 12.861423 17 C 4.734508 4.266384 4.385353 6.594232 13.649176 18 C 5.438492 4.452881 4.868292 6.833479 13.621786 19 C 5.489444 3.987368 4.445072 6.121523 12.858658 20 C 4.917708 3.302699 3.456260 5.022380 12.071725 21 C 5.696989 4.538540 3.751297 2.372850 9.903988 22 C 6.707536 5.798043 4.855351 1.337537 8.877873 23 C 8.487391 7.959844 6.845617 2.299155 7.750713 24 C 8.864422 7.984163 7.019268 1.337936 6.840372 25 C 10.282851 9.281672 8.378387 2.432345 5.372534 26 C 11.299957 10.457691 9.470568 3.707681 4.818551 27 C 12.611917 11.669995 10.732542 4.845833 3.498982 28 C 12.994454 11.835211 11.021261 5.045667 2.586899 29 C 12.127141 10.815406 10.104209 4.203850 3.501967 30 C 10.759373 9.499824 8.756134 2.822589 4.820111 31 C 14.395907 13.181442 12.400898 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313435 33 H 2.145351 3.227097 2.126999 6.630348 14.087227 34 H 3.973782 4.108387 3.581970 5.760331 13.091461 35 H 6.242828 5.345087 5.871978 7.749693 14.279370 36 H 6.176487 4.662790 4.143225 2.547910 9.699690 37 H 9.225976 8.868192 7.698529 3.331277 7.686683 38 H 11.165203 10.529781 9.450568 4.062805 5.616180 39 H 13.422018 12.580601 11.592809 5.805942 3.478751 40 H 12.606879 11.147328 10.546466 4.840096 3.483368 41 H 10.142600 8.740609 8.105171 2.458453 5.637096 42 H 4.201337 2.488411 2.045891 4.770868 11.964191 43 H 4.002418 3.235544 2.078259 4.651187 11.922912 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064479 3.705581 3.552964 2.559184 1.394264 17 C 4.459346 4.652161 4.681712 3.823938 2.389019 18 C 4.824322 5.420012 5.066137 4.350311 2.790081 19 C 4.698573 5.305138 4.397916 3.841007 2.409882 20 C 4.253414 4.452872 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417963 22 C 6.775965 5.524658 3.588275 2.558660 3.596285 23 C 8.813087 7.231807 5.651254 4.719029 5.815516 24 C 8.981317 7.639056 5.702324 4.777898 5.732284 25 C 10.334506 9.063663 7.020490 6.142932 7.002078 26 C 11.461008 10.047419 8.136065 7.274068 8.207307 27 C 12.716318 11.365987 9.369627 8.529811 9.398744 28 C 12.955044 11.788188 9.628088 8.811058 9.549142 29 C 11.975864 10.968644 8.711498 7.909242 8.541223 30 C 10.638025 9.598365 7.372883 6.539485 7.214843 31 C 14.323206 13.195158 10.999323 10.203654 10.900702 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075988 2.843494 3.317130 3.999216 34 H 4.266339 3.489338 3.786312 2.786846 2.173320 35 H 5.591681 6.363421 6.136610 5.429979 3.869444 36 H 5.831383 5.200071 2.907423 2.184689 2.662630 37 H 9.656443 7.964416 6.560897 5.662737 6.774213 38 H 11.453038 9.893892 8.174733 7.318421 8.343825 39 H 13.594591 12.159154 10.247225 9.414889 10.327647 40 H 12.347306 11.495627 9.162486 8.401532 8.912032 41 H 9.913346 9.037562 6.737297 5.927982 6.480454 42 H 3.737488 3.331878 1.083380 2.173862 2.846963 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540994 4.673032 4.970436 4.253571 2.981753 22 C 4.475793 5.647029 6.064289 5.460538 4.269866 23 C 6.406807 7.599120 8.193995 7.753773 6.631126 24 C 6.516889 7.602636 7.966549 7.359502 6.275649 25 C 7.817189 8.813720 9.057136 8.390312 7.384473 26 C 8.932689 9.965331 10.302345 9.705132 8.691418 27 C 10.153937 11.123623 11.369516 10.729148 9.772012 28 C 10.391227 11.259819 11.335128 10.601968 9.725828 29 C 9.455921 10.260514 10.221290 9.417136 8.582266 30 C 8.134843 8.996863 9.025969 8.239260 7.335588 31 C 11.748583 12.569075 12.582944 11.830875 11.007348 32 H 4.706568 4.813950 5.007567 4.962008 4.780690 33 H 4.037975 5.137483 6.063687 6.005124 5.065728 34 H 1.079162 2.124414 3.390734 3.862243 3.389825 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943738 4.857249 4.845085 3.892707 2.680178 37 H 7.259838 8.457352 9.130682 8.761684 7.655361 38 H 8.973296 10.074136 10.549235 10.039868 8.983860 39 H 11.031503 12.025102 12.331256 11.733324 10.765464 40 H 9.872068 10.579140 10.399876 9.532372 8.788159 41 H 7.472533 8.266586 8.182512 7.322512 6.456861 42 H 4.063705 5.012009 5.101028 4.183376 2.937908 43 H 4.395572 5.620640 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719849 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202868 4.253500 2.785636 29 C 6.454685 5.534326 4.955938 3.747019 2.414340 30 C 5.092269 4.153500 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731852 9.827942 9.944955 11.274135 33 H 4.645835 5.319029 6.721277 7.304542 8.753982 34 H 3.869498 4.581448 6.217321 6.556879 7.921777 35 H 5.999231 7.050552 9.126272 8.866198 9.894431 36 H 1.080597 2.085192 4.450153 3.861634 4.914792 37 H 4.829346 3.479496 1.077151 2.227080 2.930858 38 H 6.192244 4.832317 2.704943 2.735573 2.158525 39 H 8.138345 6.859896 5.045625 4.640086 3.394282 40 H 6.933622 6.173887 5.897974 4.612335 3.394989 41 H 4.460960 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886511 6.089346 5.901557 7.094178 43 H 2.826469 3.561691 5.291474 5.482141 6.803185 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403352 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447360 3.709089 32 H 12.434496 13.670146 13.854997 12.829418 11.508826 33 H 9.625373 10.974691 11.514449 10.804050 9.431871 34 H 8.922474 10.199195 10.576868 9.754748 8.413754 35 H 11.135131 12.155765 12.068035 10.938097 9.798290 36 H 6.238320 7.306448 7.293366 6.203424 4.907999 37 H 2.876397 4.206577 5.251154 5.289077 4.302198 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292290 9.440329 9.551284 8.536395 7.252265 43 H 7.806089 9.058919 9.422066 8.615451 7.289866 31 32 33 34 35 31 C 0.000000 32 H 15.206745 0.000000 33 H 12.933984 4.153353 0.000000 34 H 11.961165 4.989870 3.570838 0.000000 35 H 13.271856 5.609241 7.027141 4.251742 0.000000 36 H 8.608655 6.637567 5.409976 4.506867 5.821175 37 H 6.581521 10.688771 7.349301 6.961835 10.046835 38 H 4.567918 12.460972 9.366749 8.833848 11.410875 39 H 2.664446 14.569352 11.702447 11.008863 13.118433 40 H 2.667201 13.146635 11.418663 10.271008 11.058538 41 H 4.585073 10.736515 8.980970 7.865115 8.942092 42 H 10.873260 4.576695 3.828176 4.524066 6.135249 43 H 10.797523 5.146775 2.781331 4.432925 7.180856 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590577 2.205556 0.000000 39 H 8.304422 4.648919 2.447808 0.000000 40 H 6.525619 6.310323 4.944784 4.290252 0.000000 41 H 4.099292 4.782058 4.286275 4.943659 2.474105 42 H 2.673875 7.060796 8.459105 10.369263 8.874958 43 H 3.380084 6.114645 7.755305 9.875832 9.147307 41 42 43 41 H 0.000000 42 H 6.515686 0.000000 43 H 6.775981 1.779838 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): 0.3357452 0.0584790 0.0557241 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 2822.9051051013 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 = 2822.8698874267 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000039 -0.000023 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1691 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2148 1814. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000576 -0.000000137 -0.000000361 2 9 -0.000001625 0.000001470 0.000000661 3 9 0.000000198 -0.000000071 0.000000003 4 8 -0.000001089 0.000000009 -0.000000352 5 1 -0.000001152 0.000000344 -0.000000136 6 7 -0.000002080 -0.000000234 -0.000000919 7 7 -0.000001063 -0.000000372 -0.000000669 8 7 -0.000001154 -0.000000461 -0.000000745 9 7 0.000000516 -0.000000126 0.000000050 10 7 0.000003098 -0.000000316 0.000000854 11 6 -0.000001486 -0.000000231 -0.000000797 12 6 -0.000001624 -0.000000329 -0.000000909 13 6 -0.000000617 -0.000000505 -0.000000684 14 6 -0.000000551 -0.000000122 -0.000000237 15 6 -0.000000666 0.000000496 0.000000043 16 6 -0.000001138 0.000000719 0.000000226 17 6 -0.000001187 0.000001024 0.000000483 18 6 -0.000000655 0.000001184 0.000000714 19 6 -0.000000171 0.000000607 0.000000595 20 6 -0.000000185 0.000000425 0.000000236 21 6 -0.000000017 -0.000000143 -0.000000144 22 6 0.000000129 -0.000000094 -0.000000042 23 6 0.000000064 -0.000000160 -0.000000105 24 6 0.000000542 -0.000000198 0.000000066 25 6 0.000001107 -0.000000194 0.000000221 26 6 0.000001120 -0.000000277 0.000000167 27 6 0.000001647 -0.000000322 0.000000342 28 6 0.000002140 -0.000000266 0.000000546 29 6 0.000002130 -0.000000187 0.000000566 30 6 0.000001619 -0.000000179 0.000000429 31 6 0.000002661 -0.000000272 0.000000772 32 1 -0.000001667 -0.000000163 -0.000000743 33 1 -0.000001867 -0.000000399 -0.000001000 34 1 -0.000001494 0.000000744 0.000000094 35 1 -0.000000734 0.000001422 0.000000948 36 1 0.000000357 -0.000000111 0.000000013 37 1 -0.000000125 -0.000000196 -0.000000197 38 1 0.000000730 -0.000000302 0.000000006 39 1 0.000001638 -0.000000347 0.000000307 40 1 0.000002518 -0.000000171 0.000000768 41 1 0.000001590 -0.000000130 0.000000470 42 1 -0.000000219 -0.000000637 -0.000000620 43 1 -0.000000664 -0.000000792 -0.000000919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003098 RMS 0.000000888 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 0.000000026 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= 4.50D-11 DEPred=-6.39D-12 R=-7.05D+00 Trust test=-7.05D+00 RLast= 9.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.18675019D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 -0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 -0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 -0.00000 0.00000 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D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 0.00000 0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 0.00000 0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06820 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 0.00000 0.00000 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-3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 0.00000 0.00000 0.00000 0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 0.00000 0.00000 0.00001 0.00001 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07508 0.00000 0.00000 0.00005 0.00005 -3.07503 D80 0.06706 0.00000 0.00000 0.00005 0.00005 0.06711 D81 0.07810 0.00000 0.00000 0.00005 0.00005 0.07815 D82 -3.06295 0.00000 0.00000 0.00005 0.00005 -3.06289 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00894 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00001 0.00001 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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 0.000032 0.000004 NO Predicted change in Energy=-7.819002D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233473 5.334818 7.763214 2 9 0 -0.209880 7.357462 1.458844 3 9 0 3.035394 10.100012 4.839443 4 8 0 2.786675 5.893094 5.091416 5 1 0 1.841214 5.708170 5.039600 6 7 0 4.846987 6.242487 1.499959 7 7 0 4.806164 8.242548 2.548196 8 7 0 4.711675 7.233158 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159768 9.190521 15.909507 11 6 0 4.889053 7.595863 1.403999 12 6 0 4.725128 6.052917 2.797280 13 6 0 4.466992 7.506988 4.832559 14 6 0 2.978495 7.285976 5.179772 15 6 0 2.077013 8.054427 4.163792 16 6 0 1.283489 7.344929 3.263290 17 6 0 0.549887 8.050024 2.326599 18 6 0 0.525048 9.443463 2.307306 19 6 0 1.348621 10.127439 3.174047 20 6 0 2.124193 9.440050 4.058440 21 6 0 2.626815 7.812877 6.505994 22 6 0 2.252295 7.097362 7.625952 23 6 0 1.777281 5.495467 9.377437 24 6 0 1.657973 6.836585 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068391 6.441364 12.147567 27 6 0 0.700306 6.918352 13.391493 28 6 0 0.530013 8.292024 13.583792 29 6 0 0.732254 9.179787 12.523070 30 6 0 1.099795 8.692672 11.283589 31 6 0 0.149370 8.788415 14.867563 32 1 0 4.989785 8.118155 0.467343 33 1 0 4.646970 5.111123 3.311737 34 1 0 1.269193 6.266405 3.229061 35 1 0 -0.182932 9.937135 1.649700 36 1 0 2.643804 8.886338 6.628801 37 1 0 1.608237 4.622607 9.985543 38 1 0 1.201748 5.377084 12.017791 39 1 0 0.545705 6.235932 14.214096 40 1 0 0.599895 10.240732 12.676270 41 1 0 1.258061 9.368507 10.456532 42 1 0 4.749550 8.536197 5.018570 43 1 0 5.061615 6.838369 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057347 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784997 4.931459 4.221791 0.000000 5 H 2.776929 4.443981 4.555700 0.964768 0.000000 6 N 6.847093 5.178490 5.414289 4.155181 4.674315 7 N 6.501542 5.208719 3.440293 4.008272 4.628293 8 N 5.331053 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620943 4.733369 4.191210 4.231711 10 N 9.325027 14.566546 11.557791 11.686986 11.588165 11 C 7.252865 5.104797 4.637790 4.573452 5.105909 12 C 5.602189 5.277078 4.837832 3.007692 3.669307 13 C 4.277344 5.768660 2.961975 2.344169 3.189564 14 C 3.322085 4.900627 2.835113 1.408801 1.950006 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019197 2.342292 3.625453 2.776587 2.478975 17 C 6.305838 1.345320 4.085901 4.159300 3.809485 18 C 7.040356 2.368841 3.625549 5.046914 4.811459 19 C 6.694224 3.611595 2.370548 4.865592 4.822124 20 C 5.530844 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645538 4.170586 2.856518 2.964466 23 C 1.685121 8.373766 6.586203 4.421194 4.343519 24 C 2.555758 8.514425 6.054426 4.884879 4.846670 25 C 3.984066 9.734894 7.056298 6.340605 6.278204 26 C 4.669519 10.803796 8.406157 7.283018 7.187351 27 C 6.044476 11.975365 9.418766 8.619475 8.515886 28 C 6.747293 12.183398 9.274125 9.108668 9.022126 29 C 6.300291 11.252803 8.073994 8.381675 8.323715 30 C 4.995342 10.001182 6.874166 7.001871 6.960197 31 C 8.169613 13.489641 10.517253 10.531444 10.437389 32 H 8.280939 5.347733 5.182920 5.584500 6.052029 33 H 5.068595 5.662883 5.460777 2.690620 3.348767 34 H 4.728239 2.551809 4.517670 2.431148 1.979113 35 H 8.024674 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137263 7.649908 5.191853 5.069032 38 H 4.378089 10.835403 8.786182 7.124109 7.015246 39 H 6.728628 12.826737 10.440966 9.400147 9.280530 40 H 7.132649 11.610324 8.207759 9.011879 8.966812 41 H 4.947326 9.335820 5.936809 6.572642 6.563633 42 H 4.910452 6.217476 2.327217 3.293051 4.056673 43 H 3.949811 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802109 14.340058 13 C 3.584631 2.423716 1.438460 4.693080 12.121880 14 C 4.256894 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177075 2.852587 4.620137 12.010650 16 C 4.125922 3.704905 3.434647 5.553263 12.861415 17 C 4.734511 4.266388 4.385355 6.594227 13.649166 18 C 5.438493 4.452884 4.868293 6.833474 13.621777 19 C 5.489443 3.987369 4.445072 6.121520 12.858655 20 C 4.917707 3.302699 3.456259 5.022379 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855351 1.337537 8.877874 23 C 8.487390 7.959844 6.845617 2.299156 7.750711 24 C 8.864421 7.984163 7.019268 1.337936 6.840371 25 C 10.282852 9.281673 8.378388 2.432346 5.372533 26 C 11.299951 10.457683 9.470559 3.707680 4.818551 27 C 12.611912 11.669989 10.732535 4.845833 3.498982 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127149 10.815418 10.104222 4.203852 3.501967 30 C 10.759381 9.499836 8.756147 2.822592 4.820111 31 C 14.395909 13.181446 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313439 33 H 2.145351 3.227097 2.126999 6.630349 14.087229 34 H 3.973785 4.108391 3.581973 5.760327 13.091452 35 H 6.242830 5.345091 5.871980 7.749687 14.279358 36 H 6.176486 4.662789 4.143225 2.547911 9.699693 37 H 9.225977 8.868193 7.698531 3.331277 7.686679 38 H 11.165191 10.529764 9.450548 4.062802 5.616180 39 H 13.422010 12.580590 11.592797 5.805941 3.478751 40 H 12.606891 11.147347 10.546486 4.840098 3.483368 41 H 10.142613 8.740629 8.105193 2.458458 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651189 11.922920 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705582 3.552965 2.559184 1.394264 17 C 4.459351 4.652162 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698575 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524658 3.588276 2.558660 3.596283 23 C 8.813087 7.231806 5.651254 4.719029 5.815515 24 C 8.981317 7.639056 5.702324 4.777897 5.732282 25 C 10.334507 9.063663 7.020492 6.142932 7.002076 26 C 11.461003 10.047412 8.136054 7.274066 8.207311 27 C 12.716314 11.365981 9.369619 8.529810 9.398747 28 C 12.955046 11.788190 9.628092 8.811059 9.549139 29 C 11.975873 10.968653 8.711514 7.909245 8.541214 30 C 10.638034 9.598374 7.372900 6.539487 7.214833 31 C 14.323210 13.195160 10.999328 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786313 2.786846 2.173320 35 H 5.591686 6.363422 6.136611 5.429979 3.869444 36 H 5.831383 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964417 6.560898 5.662737 6.774211 38 H 11.453025 9.893876 8.174709 7.318416 8.343834 39 H 13.594583 12.159143 10.247210 9.414886 10.327654 40 H 12.347320 11.495642 9.162511 8.401537 8.912020 41 H 9.913361 9.037579 6.737326 5.927987 6.480437 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253570 2.981752 22 C 4.475790 5.647026 6.064286 5.460536 4.269865 23 C 6.406804 7.599117 8.193992 7.753771 6.631125 24 C 6.516885 7.602631 7.966544 7.359499 6.275648 25 C 7.817184 8.813713 9.057131 8.390309 7.384472 26 C 8.932696 9.965342 10.302356 9.705140 8.691422 27 C 10.153943 11.123631 11.369525 10.729154 9.772016 28 C 10.391221 11.259811 11.335121 10.601965 9.725827 29 C 9.455902 10.260489 10.221266 9.417122 8.582261 30 C 8.134823 8.996836 9.025944 8.239244 7.335581 31 C 11.748575 12.569065 12.582936 11.830871 11.007348 32 H 4.706573 4.813956 5.007572 4.962010 4.780690 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259834 8.457347 9.130678 8.761682 7.655360 38 H 8.973315 10.074162 10.549259 10.039883 8.983868 39 H 11.031516 12.025120 12.331274 11.733337 10.765470 40 H 9.872040 10.579102 10.399839 9.532349 8.788150 41 H 7.472499 8.266542 8.182469 7.322484 6.456848 42 H 4.063706 5.012010 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103747 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500890 1.397179 27 C 7.205672 5.973455 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153502 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213698 32 H 6.491696 7.731853 9.827942 9.944955 11.274136 33 H 4.645834 5.319029 6.721276 7.304541 8.753982 34 H 3.869497 4.581445 6.217317 6.556875 7.921772 35 H 5.999229 7.050548 9.126268 8.866193 9.894425 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192238 4.832313 2.704944 2.735571 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933628 6.173889 5.897972 4.612335 3.394989 41 H 4.460967 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886511 6.089347 5.901558 7.094180 43 H 2.826470 3.561693 5.291475 5.482143 6.803188 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434491 13.670142 13.855000 12.829426 11.508834 33 H 9.625365 10.974685 11.514450 10.804058 9.431880 34 H 8.922482 10.199201 10.576860 9.754727 8.413733 35 H 11.135144 12.155775 12.068025 10.938067 9.798260 36 H 6.238317 7.306446 7.293368 6.203430 4.908006 37 H 2.876397 4.206575 5.251150 5.289071 4.302193 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292276 9.440319 9.551290 8.536415 7.252286 43 H 7.806073 9.058907 9.422071 8.615473 7.289891 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933986 4.153353 0.000000 34 H 11.961157 4.989876 3.570839 0.000000 35 H 13.271846 5.609247 7.027141 4.251742 0.000000 36 H 8.608658 6.637567 5.409975 4.506865 5.821173 37 H 6.581517 10.688773 7.349302 6.961831 10.046830 38 H 4.567918 12.460960 9.366732 8.833868 11.410904 39 H 2.664446 14.569345 11.702435 11.008877 13.118455 40 H 2.667201 13.146648 11.418677 10.270979 11.058492 41 H 4.585073 10.736528 8.980986 7.865081 8.942041 42 H 10.873267 4.576695 3.828176 4.524067 6.135250 43 H 10.797530 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590569 2.205561 0.000000 39 H 8.304419 4.648919 2.447808 0.000000 40 H 6.525629 6.310316 4.944784 4.290253 0.000000 41 H 4.099304 4.782052 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459077 10.369244 8.874990 43 H 3.380085 6.114648 7.755271 9.875810 9.147342 41 42 43 41 H 0.000000 42 H 6.515724 0.000000 43 H 6.776024 1.779838 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): 0.3357451 0.0584791 0.0557241 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 2822.9051772046 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 = 2822.8699595312 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000044 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2296 1626. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2480 1690. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 6 cycles NFock= 6 Conv=0.11D-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 -0.000000431 -0.000000146 -0.000000244 2 9 -0.000001633 0.000001454 0.000000655 3 9 0.000000261 -0.000000044 0.000000069 4 8 -0.000001089 0.000000010 -0.000000406 5 1 -0.000001169 0.000000325 -0.000000143 6 7 -0.000001912 -0.000000258 -0.000000932 7 7 -0.000000978 -0.000000351 -0.000000672 8 7 -0.000001071 -0.000000406 -0.000000775 9 7 0.000000627 -0.000000156 0.000000108 10 7 0.000003111 -0.000000318 0.000000848 11 6 -0.000001662 -0.000000243 -0.000000768 12 6 -0.000001748 -0.000000365 -0.000000945 13 6 -0.000000638 -0.000000516 -0.000000692 14 6 -0.000000588 -0.000000050 -0.000000271 15 6 -0.000000623 0.000000356 0.000000093 16 6 -0.000001108 0.000000735 0.000000228 17 6 -0.000001156 0.000001119 0.000000507 18 6 -0.000000704 0.000001090 0.000000710 19 6 -0.000000230 0.000000724 0.000000516 20 6 -0.000000196 0.000000343 0.000000240 21 6 -0.000000062 -0.000000072 -0.000000092 22 6 -0.000000066 -0.000000112 -0.000000103 23 6 -0.000000056 -0.000000168 -0.000000175 24 6 0.000000577 -0.000000156 0.000000068 25 6 0.000001094 -0.000000215 0.000000223 26 6 0.000001116 -0.000000259 0.000000156 27 6 0.000001617 -0.000000325 0.000000323 28 6 0.000002149 -0.000000269 0.000000528 29 6 0.000002145 -0.000000185 0.000000580 30 6 0.000001617 -0.000000187 0.000000432 31 6 0.000002655 -0.000000270 0.000000780 32 1 -0.000001660 -0.000000165 -0.000000743 33 1 -0.000001845 -0.000000389 -0.000001012 34 1 -0.000001495 0.000000738 0.000000093 35 1 -0.000000713 0.000001414 0.000000953 36 1 0.000000359 -0.000000130 0.000000026 37 1 -0.000000105 -0.000000193 -0.000000198 38 1 0.000000717 -0.000000296 0.000000013 39 1 0.000001632 -0.000000346 0.000000305 40 1 0.000002536 -0.000000170 0.000000775 41 1 0.000001618 -0.000000125 0.000000480 42 1 -0.000000226 -0.000000630 -0.000000624 43 1 -0.000000667 -0.000000792 -0.000000911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003111 RMS 0.000000888 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 0.000000017 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 DE= -2.68D-11 DEPred=-7.82D-12 R= 3.43D+00 Trust test= 3.43D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-4.18311591D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 -0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 -0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 -0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 -0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 -0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 -0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 -0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 -0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19255 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 -0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 -0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13363 D5 -2.85364 0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29197 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35855 -0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 -0.00000 0.00000 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1.03035 D45 0.09162 -0.00000 0.00000 0.00000 0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97013 -0.00000 0.00000 0.00000 0.00000 -1.97013 D48 1.19028 -0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21915 -0.00000 0.00000 0.00000 0.00000 2.21915 D50 -0.90362 -0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D53 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 0.00000 0.00000 3.04243 D55 0.04918 0.00000 0.00000 -0.00000 -0.00000 0.04918 D56 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D57 -3.00153 0.00000 0.00000 -0.00000 -0.00000 -3.00153 D58 0.08644 0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 0.00000 0.00000 0.00000 0.00000 -0.06331 D61 0.06371 -0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07503 -0.00000 0.00000 -0.00003 -0.00003 -3.07506 D80 0.06711 -0.00000 0.00000 -0.00003 -0.00003 0.06708 D81 0.07815 -0.00000 0.00000 -0.00003 -0.00003 0.07813 D82 -3.06289 -0.00000 0.00000 -0.00003 -0.00003 -3.06292 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.006176D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233481 5.334818 7.763217 2 9 0 -0.209879 7.357449 1.458844 3 9 0 3.035384 10.100013 4.839442 4 8 0 2.786680 5.893094 5.091417 5 1 0 1.841220 5.708167 5.039601 6 7 0 4.846991 6.242493 1.499959 7 7 0 4.806160 8.242554 2.548195 8 7 0 4.711675 7.233164 3.441762 9 7 0 1.918373 7.707936 8.768187 10 7 0 -0.159767 9.190523 15.909507 11 6 0 4.889051 7.595870 1.403998 12 6 0 4.725133 6.052924 2.797280 13 6 0 4.466992 7.506994 4.832559 14 6 0 2.978495 7.285976 5.179772 15 6 0 2.077011 8.054424 4.163792 16 6 0 1.283489 7.344923 3.263290 17 6 0 0.549885 8.050014 2.326599 18 6 0 0.525041 9.443453 2.307305 19 6 0 1.348611 10.127433 3.174045 20 6 0 2.124185 9.440047 4.058438 21 6 0 2.626814 7.812877 6.505994 22 6 0 2.252296 7.097362 7.625953 23 6 0 1.777287 5.495467 9.377439 24 6 0 1.657975 6.836584 9.749518 25 6 0 1.270650 7.320232 11.080425 26 6 0 1.068364 6.441362 12.147560 27 6 0 0.700279 6.918350 13.391486 28 6 0 0.530014 8.292025 13.583792 29 6 0 0.732282 9.179789 12.523077 30 6 0 1.099823 8.692674 11.283596 31 6 0 0.149371 8.788417 14.867563 32 1 0 4.989781 8.118162 0.467343 33 1 0 4.646980 5.111130 3.311738 34 1 0 1.269198 6.266399 3.229061 35 1 0 -0.182940 9.937123 1.649698 36 1 0 2.643798 8.886338 6.628800 37 1 0 1.608247 4.622605 9.985546 38 1 0 1.201698 5.377080 12.017780 39 1 0 0.545656 6.235929 14.214084 40 1 0 0.599944 10.240736 12.676282 41 1 0 1.258110 9.368510 10.456544 42 1 0 4.749546 8.536205 5.018570 43 1 0 5.061617 6.838377 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057348 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443981 4.555700 0.964768 0.000000 6 N 6.847095 5.178489 5.414289 4.155181 4.674316 7 N 6.501543 5.208718 3.440293 4.008271 4.628293 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620944 4.733368 4.191211 4.231711 10 N 9.325028 14.566548 11.557789 11.686987 11.588166 11 C 7.252866 5.104796 4.637789 4.573452 5.105909 12 C 5.602190 5.277077 4.837831 3.007692 3.669308 13 C 4.277344 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514045 3.610039 2.357841 2.456719 2.515465 16 C 5.019198 2.342292 3.625453 2.776587 2.478975 17 C 6.305839 1.345320 4.085901 4.159300 3.809486 18 C 7.040357 2.368841 3.625549 5.046914 4.811459 19 C 6.694225 3.611595 2.370548 4.865592 4.822124 20 C 5.530844 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645539 4.170585 2.856519 2.964466 23 C 1.685121 8.373766 6.586203 4.421195 4.343519 24 C 2.555758 8.514426 6.054425 4.884880 4.846670 25 C 3.984066 9.734894 7.056297 6.340606 6.278204 26 C 4.669519 10.803785 8.406158 7.283019 7.187347 27 C 6.044477 11.975356 9.418766 8.619476 8.515883 28 C 6.747293 12.183400 9.274123 9.108669 9.022127 29 C 6.300291 11.252814 8.073991 8.381676 8.323719 30 C 4.995343 10.001195 6.874163 7.001872 6.960202 31 C 8.169614 13.489643 10.517251 10.531445 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460777 2.690621 3.348769 34 H 4.728240 2.551809 4.517670 2.431148 1.979113 35 H 8.024675 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099953 2.197305 3.368007 3.642864 37 H 2.415970 9.137264 7.649908 5.191853 5.069032 38 H 4.378090 10.835384 8.786184 7.124110 7.015239 39 H 6.728629 12.826722 10.440967 9.400148 9.280525 40 H 7.132650 11.610343 8.207754 9.011880 8.966819 41 H 4.947326 9.335843 5.936803 6.572643 6.563642 42 H 4.910452 6.217476 2.327217 3.293051 4.056673 43 H 3.949812 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033137 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340058 13 C 3.584631 2.423716 1.438460 4.693080 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620138 12.010650 16 C 4.125922 3.704904 3.434647 5.553264 12.861416 17 C 4.734510 4.266387 4.385355 6.594227 13.649167 18 C 5.438492 4.452883 4.868293 6.833475 13.621778 19 C 5.489443 3.987367 4.445072 6.121520 12.858654 20 C 4.917707 3.302698 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750712 24 C 8.864422 7.984164 7.019269 1.337936 6.840372 25 C 10.282853 9.281673 8.378389 2.432345 5.372534 26 C 11.299955 10.457687 9.470564 3.707680 4.818551 27 C 12.611916 11.669993 10.732540 4.845833 3.498983 28 C 12.994456 11.835213 11.021263 5.045667 2.586899 29 C 12.127146 10.815413 10.104216 4.203851 3.501967 30 C 10.759378 9.499830 8.756141 2.822590 4.820111 31 C 14.395909 13.181444 12.400901 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313437 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973785 4.108391 3.581973 5.760327 13.091453 35 H 6.242829 5.345089 5.871980 7.749688 14.279359 36 H 6.176486 4.662789 4.143225 2.547910 9.699692 37 H 9.225978 8.868194 7.698531 3.331277 7.686681 38 H 11.165199 10.529773 9.450559 4.062804 5.616180 39 H 13.422015 12.580596 11.592804 5.805941 3.478751 40 H 12.606885 11.147337 10.546477 4.840097 3.483368 41 H 10.142607 8.740619 8.105182 2.458456 5.637096 42 H 4.201337 2.488411 2.045891 4.770869 11.964196 43 H 4.002418 3.235544 2.078259 4.651189 11.922919 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705582 3.552965 2.559184 1.394264 17 C 4.459350 4.652162 4.681713 3.823938 2.389019 18 C 4.824324 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231808 5.651255 4.719029 5.815515 24 C 8.981317 7.639057 5.702325 4.777898 5.732282 25 C 10.334507 9.063664 7.020492 6.142932 7.002076 26 C 11.461006 10.047417 8.136061 7.274067 8.207308 27 C 12.716316 11.365985 9.369624 8.529811 9.398745 28 C 12.955046 11.788191 9.628092 8.811058 9.549139 29 C 11.975869 10.968649 8.711507 7.909243 8.541217 30 C 10.638030 9.598370 7.372892 6.539486 7.214837 31 C 14.323209 13.195160 10.999327 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999215 34 H 4.266343 3.489341 3.786313 2.786846 2.173320 35 H 5.591683 6.363421 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662629 37 H 9.656445 7.964418 6.560898 5.662737 6.774211 38 H 11.453033 9.893886 8.174722 7.318419 8.343829 39 H 13.594588 12.159150 10.247219 9.414887 10.327650 40 H 12.347313 11.495636 9.162500 8.401534 8.912024 41 H 9.913353 9.037571 6.737312 5.927985 6.480444 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673031 4.970434 4.253570 2.981752 22 C 4.475790 5.647026 6.064286 5.460537 4.269865 23 C 6.406804 7.599117 8.193992 7.753771 6.631125 24 C 6.516885 7.602631 7.966545 7.359499 6.275648 25 C 7.817184 8.813714 9.057131 8.390309 7.384472 26 C 8.932691 9.965333 10.302348 9.705134 8.691419 27 C 10.153938 11.123624 11.369517 10.729149 9.772013 28 C 10.391221 11.259812 11.335121 10.601964 9.725826 29 C 9.455909 10.260498 10.221275 9.417127 8.582262 30 C 8.134831 8.996846 9.025954 8.239250 7.335583 31 C 11.748576 12.569066 12.582936 11.830870 11.007347 32 H 4.706572 4.813954 5.007570 4.962008 4.780689 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259835 8.457348 9.130678 8.761682 7.655360 38 H 8.973304 10.074147 10.549245 10.039875 8.983864 39 H 11.031507 12.025108 12.331262 11.733328 10.765466 40 H 9.872051 10.579117 10.399853 9.532358 8.788153 41 H 7.472513 8.266561 8.182488 7.322496 6.456854 42 H 4.063706 5.012010 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011413 4.719848 3.011788 2.500890 1.397179 27 C 7.205672 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454687 5.534326 4.955936 3.747019 2.414340 30 C 5.092271 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944955 11.274135 33 H 4.645835 5.319030 6.721278 7.304543 8.753984 34 H 3.869497 4.581445 6.217318 6.556875 7.921772 35 H 5.999229 7.050549 9.126269 8.866193 9.894425 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192241 4.832315 2.704943 2.735572 2.158525 39 H 8.138343 6.859895 5.045625 4.640085 3.394282 40 H 6.933625 6.173888 5.897973 4.612335 3.394989 41 H 4.460963 3.762814 4.053946 2.659028 2.141221 42 H 2.691027 3.886511 6.089347 5.901558 7.094180 43 H 2.826470 3.561693 5.291476 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434494 13.670144 13.854998 12.829422 11.508830 33 H 9.625371 10.974690 11.514452 10.804055 9.431877 34 H 8.922476 10.199196 10.576862 9.754735 8.413741 35 H 11.135134 12.155766 12.068026 10.938078 9.798271 36 H 6.238318 7.306447 7.293367 6.203427 4.908003 37 H 2.876397 4.206576 5.251152 5.289074 4.302196 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292284 9.440325 9.551288 8.536406 7.252276 43 H 7.806083 9.058915 9.422071 8.615464 7.289881 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961158 4.989875 3.570839 0.000000 35 H 13.271846 5.609245 7.027141 4.251742 0.000000 36 H 8.608657 6.637566 5.409976 4.506865 5.821173 37 H 6.581519 10.688773 7.349303 6.961831 10.046830 38 H 4.567918 12.460967 9.366742 8.833857 11.410887 39 H 2.664446 14.569349 11.702443 11.008868 13.118441 40 H 2.667201 13.146641 11.418671 10.270990 11.058510 41 H 4.585073 10.736521 8.980979 7.865096 8.942063 42 H 10.873265 4.576695 3.828176 4.524067 6.135250 43 H 10.797529 5.146775 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590573 2.205559 0.000000 39 H 8.304421 4.648919 2.447808 0.000000 40 H 6.525624 6.310320 4.944784 4.290253 0.000000 41 H 4.099298 4.782055 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459092 10.369254 8.874975 43 H 3.380085 6.114648 7.755290 9.875824 9.147327 41 42 43 41 H 0.000000 42 H 6.515706 0.000000 43 H 6.776004 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051475522 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 = 2822.8699298787 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000023 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2854. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2800 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2854. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2772 97. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 Conv=0.26D-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 -0.000000550 -0.000000131 -0.000000315 2 9 -0.000001627 0.000001459 0.000000656 3 9 0.000000272 -0.000000015 0.000000074 4 8 -0.000001085 0.000000014 -0.000000363 5 1 -0.000001156 0.000000335 -0.000000134 6 7 -0.000002054 -0.000000246 -0.000000919 7 7 -0.000001041 -0.000000353 -0.000000695 8 7 -0.000001128 -0.000000436 -0.000000759 9 7 0.000000533 -0.000000142 0.000000062 10 7 0.000003104 -0.000000316 0.000000854 11 6 -0.000001521 -0.000000220 -0.000000767 12 6 -0.000001645 -0.000000371 -0.000000922 13 6 -0.000000640 -0.000000522 -0.000000659 14 6 -0.000000577 -0.000000063 -0.000000270 15 6 -0.000000642 0.000000347 0.000000079 16 6 -0.000001128 0.000000747 0.000000222 17 6 -0.000001153 0.000001102 0.000000516 18 6 -0.000000680 0.000001106 0.000000700 19 6 -0.000000235 0.000000713 0.000000521 20 6 -0.000000232 0.000000346 0.000000214 21 6 -0.000000025 -0.000000131 -0.000000127 22 6 0.000000092 -0.000000099 -0.000000064 23 6 0.000000029 -0.000000169 -0.000000132 24 6 0.000000555 -0.000000182 0.000000051 25 6 0.000001106 -0.000000209 0.000000231 26 6 0.000001114 -0.000000267 0.000000167 27 6 0.000001634 -0.000000288 0.000000344 28 6 0.000002142 -0.000000267 0.000000548 29 6 0.000002128 -0.000000202 0.000000606 30 6 0.000001618 -0.000000177 0.000000437 31 6 0.000002673 -0.000000293 0.000000720 32 1 -0.000001665 -0.000000163 -0.000000745 33 1 -0.000001856 -0.000000394 -0.000001004 34 1 -0.000001495 0.000000751 0.000000095 35 1 -0.000000717 0.000001416 0.000000961 36 1 0.000000355 -0.000000119 0.000000020 37 1 -0.000000112 -0.000000187 -0.000000201 38 1 0.000000723 -0.000000299 0.000000006 39 1 0.000001635 -0.000000343 0.000000299 40 1 0.000002529 -0.000000178 0.000000768 41 1 0.000001601 -0.000000126 0.000000470 42 1 -0.000000218 -0.000000634 -0.000000625 43 1 -0.000000664 -0.000000790 -0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003104 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000040 RMS 0.000000010 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= -2.27D-11 DEPred=-2.01D-12 R= 1.13D+01 Trust test= 1.13D+01 RLast= 5.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.58234231D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 -0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10601 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 -0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13363 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 -0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29197 D8 0.00376 -0.00000 0.00000 -0.00000 -0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 0.00000 0.00000 0.00000 0.00000 -0.01234 D11 3.13179 0.00000 0.00000 0.00000 0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 -0.00000 0.00000 -0.00000 -0.00000 -3.03366 D14 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 0.00000 0.00000 0.00000 0.00000 -0.12026 D20 1.74902 0.00000 0.00000 0.00000 0.00000 1.74902 D21 -0.35856 0.00000 0.00000 0.00000 0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 0.00000 0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 0.00000 0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 -0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97013 0.00000 0.00000 -0.00000 -0.00000 -1.97014 D48 1.19028 0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21915 0.00000 0.00000 -0.00000 -0.00000 2.21915 D50 -0.90362 0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D54 3.04243 0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00153 0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 -0.00000 0.00000 -0.00000 -0.00000 0.08644 D59 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 0.00000 0.00000 0.06371 D62 -3.13765 -0.00000 0.00000 0.00000 0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 0.00000 0.00000 0.00000 0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07506 0.00000 0.00000 0.00002 0.00002 -3.07504 D80 0.06708 0.00000 0.00000 0.00002 0.00002 0.06710 D81 0.07813 0.00000 0.00000 0.00002 0.00002 0.07814 D82 -3.06292 0.00000 0.00000 0.00002 0.00002 -3.06290 D83 -3.13840 -0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.138129D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233476 5.334818 7.763215 2 9 0 -0.209880 7.357457 1.458845 3 9 0 3.035390 10.100013 4.839443 4 8 0 2.786677 5.893094 5.091416 5 1 0 1.841217 5.708169 5.039601 6 7 0 4.846988 6.242489 1.499959 7 7 0 4.806163 8.242550 2.548195 8 7 0 4.711675 7.233160 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159767 9.190522 15.909507 11 6 0 4.889052 7.595866 1.403998 12 6 0 4.725130 6.052920 2.797280 13 6 0 4.466992 7.506990 4.832559 14 6 0 2.978496 7.285976 5.179772 15 6 0 2.077013 8.054426 4.163792 16 6 0 1.283489 7.344927 3.263290 17 6 0 0.549886 8.050020 2.326599 18 6 0 0.525046 9.443459 2.307306 19 6 0 1.348617 10.127437 3.174047 20 6 0 2.124190 9.440049 4.058439 21 6 0 2.626815 7.812877 6.505994 22 6 0 2.252295 7.097362 7.625952 23 6 0 1.777283 5.495467 9.377438 24 6 0 1.657973 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068381 6.441364 12.147564 27 6 0 0.700296 6.918351 13.391490 28 6 0 0.530013 8.292024 13.583792 29 6 0 0.732264 9.179788 12.523072 30 6 0 1.099805 8.692673 11.283591 31 6 0 0.149370 8.788416 14.867563 32 1 0 4.989783 8.118158 0.467343 33 1 0 4.646974 5.111126 3.311737 34 1 0 1.269195 6.266403 3.229061 35 1 0 -0.182935 9.937131 1.649700 36 1 0 2.643802 8.886338 6.628801 37 1 0 1.608240 4.622606 9.985544 38 1 0 1.201730 5.377082 12.017787 39 1 0 0.545687 6.235931 14.214091 40 1 0 0.599913 10.240734 12.676274 41 1 0 1.258078 9.368508 10.456536 42 1 0 4.749549 8.536200 5.018570 43 1 0 5.061617 6.838372 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057347 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443981 4.555700 0.964768 0.000000 6 N 6.847094 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008272 4.628293 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620943 4.733369 4.191210 4.231711 10 N 9.325027 14.566547 11.557791 11.686986 11.588166 11 C 7.252866 5.104797 4.637790 4.573452 5.105909 12 C 5.602190 5.277078 4.837831 3.007692 3.669307 13 C 4.277344 5.768660 2.961975 2.344169 3.189564 14 C 3.322085 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019197 2.342292 3.625453 2.776587 2.478975 17 C 6.305838 1.345320 4.085901 4.159300 3.809485 18 C 7.040356 2.368841 3.625549 5.046914 4.811459 19 C 6.694224 3.611595 2.370548 4.865592 4.822124 20 C 5.530844 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645538 4.170586 2.856519 2.964466 23 C 1.685121 8.373765 6.586203 4.421194 4.343519 24 C 2.555758 8.514425 6.054426 4.884879 4.846670 25 C 3.984066 9.734893 7.056298 6.340605 6.278204 26 C 4.669519 10.803791 8.406157 7.283019 7.187350 27 C 6.044476 11.975361 9.418766 8.619476 8.515885 28 C 6.747293 12.183398 9.274124 9.108668 9.022126 29 C 6.300291 11.252807 8.073993 8.381675 8.323717 30 C 4.995342 10.001186 6.874165 7.001872 6.960199 31 C 8.169614 13.489641 10.517252 10.531444 10.437390 32 H 8.280940 5.347732 5.182920 5.584500 6.052029 33 H 5.068596 5.662883 5.460777 2.690620 3.348768 34 H 4.728239 2.551809 4.517670 2.431148 1.979113 35 H 8.024674 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137263 7.649908 5.191853 5.069032 38 H 4.378089 10.835395 8.786183 7.124109 7.015244 39 H 6.728628 12.826731 10.440967 9.400147 9.280529 40 H 7.132649 11.610331 8.207757 9.011880 8.966815 41 H 4.947326 9.335828 5.936807 6.572642 6.563637 42 H 4.910453 6.217476 2.327217 3.293051 4.056673 43 H 3.949812 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528003 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340058 13 C 3.584631 2.423716 1.438460 4.693080 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177075 2.852587 4.620137 12.010650 16 C 4.125922 3.704904 3.434647 5.553263 12.861415 17 C 4.734510 4.266388 4.385355 6.594226 13.649166 18 C 5.438493 4.452884 4.868293 6.833474 13.621777 19 C 5.489443 3.987368 4.445072 6.121520 12.858654 20 C 4.917707 3.302699 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487391 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378389 2.432346 5.372533 26 C 11.299953 10.457685 9.470561 3.707680 4.818551 27 C 12.611914 11.669991 10.732537 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127147 10.815416 10.104220 4.203851 3.501967 30 C 10.759380 9.499834 8.756145 2.822591 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973785 4.108391 3.581973 5.760327 13.091452 35 H 6.242830 5.345090 5.871980 7.749687 14.279358 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225978 8.868194 7.698531 3.331277 7.686679 38 H 11.165194 10.529768 9.450553 4.062802 5.616180 39 H 13.422012 12.580592 11.592800 5.805941 3.478751 40 H 12.606889 11.147343 10.546483 4.840098 3.483368 41 H 10.142610 8.740626 8.105190 2.458457 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922920 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705582 3.552965 2.559184 1.394264 17 C 4.459351 4.652162 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231807 5.651255 4.719029 5.815515 24 C 8.981317 7.639057 5.702325 4.777897 5.732282 25 C 10.334507 9.063664 7.020492 6.142932 7.002076 26 C 11.461004 10.047414 8.136057 7.274066 8.207309 27 C 12.716315 11.365982 9.369621 8.529810 9.398746 28 C 12.955046 11.788191 9.628092 8.811059 9.549139 29 C 11.975871 10.968652 8.711512 7.909244 8.541215 30 C 10.638033 9.598373 7.372897 6.539487 7.214834 31 C 14.323209 13.195160 10.999328 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786313 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831383 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964418 6.560899 5.662737 6.774211 38 H 11.453028 9.893880 8.174714 7.318417 8.343832 39 H 13.594584 12.159146 10.247213 9.414886 10.327652 40 H 12.347317 11.495640 9.162507 8.401536 8.912021 41 H 9.913358 9.037576 6.737321 5.927986 6.480439 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475790 5.647026 6.064286 5.460536 4.269865 23 C 6.406803 7.599116 8.193991 7.753771 6.631125 24 C 6.516885 7.602630 7.966544 7.359499 6.275648 25 C 7.817183 8.813713 9.057131 8.390309 7.384472 26 C 8.932694 9.965338 10.302353 9.705137 8.691420 27 C 10.153941 11.123628 11.369521 10.729152 9.772015 28 C 10.391221 11.259811 11.335120 10.601964 9.725826 29 C 9.455904 10.260492 10.221269 9.417123 8.582261 30 C 8.134826 8.996839 9.025947 8.239246 7.335582 31 C 11.748576 12.569065 12.582935 11.830870 11.007347 32 H 4.706572 4.813955 5.007571 4.962009 4.780690 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259834 8.457347 9.130677 8.761681 7.655360 38 H 8.973311 10.074156 10.549254 10.039880 8.983866 39 H 11.031513 12.025116 12.331269 11.733333 10.765469 40 H 9.872044 10.579107 10.399844 9.532352 8.788151 41 H 7.472504 8.266548 8.182475 7.322488 6.456850 42 H 4.063706 5.012010 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719848 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454688 5.534327 4.955936 3.747019 2.414340 30 C 5.092272 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491696 7.731853 9.827942 9.944955 11.274136 33 H 4.645834 5.319029 6.721277 7.304542 8.753983 34 H 3.869497 4.581445 6.217317 6.556874 7.921772 35 H 5.999229 7.050548 9.126268 8.866193 9.894424 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192239 4.832314 2.704944 2.735572 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933627 6.173889 5.897972 4.612335 3.394989 41 H 4.460965 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901558 7.094180 43 H 2.826470 3.561694 5.291476 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434492 13.670143 13.854999 12.829424 11.508833 33 H 9.625368 10.974687 11.514451 10.804057 9.431879 34 H 8.922480 10.199199 10.576861 9.754730 8.413735 35 H 11.135140 12.155771 12.068025 10.938071 9.798263 36 H 6.238318 7.306446 7.293368 6.203429 4.908005 37 H 2.876397 4.206575 5.251151 5.289072 4.302194 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292279 9.440322 9.551289 8.536412 7.252283 43 H 7.806077 9.058910 9.422072 8.615470 7.289887 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961157 4.989876 3.570839 0.000000 35 H 13.271845 5.609246 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821173 37 H 6.581518 10.688773 7.349303 6.961830 10.046829 38 H 4.567918 12.460963 9.366736 8.833864 11.410897 39 H 2.664446 14.569347 11.702439 11.008873 13.118449 40 H 2.667201 13.146646 11.418675 10.270983 11.058498 41 H 4.585073 10.736525 8.980984 7.865086 8.942048 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797530 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590571 2.205560 0.000000 39 H 8.304420 4.648919 2.447808 0.000000 40 H 6.525627 6.310318 4.944784 4.290253 0.000000 41 H 4.099302 4.782053 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459083 10.369248 8.874985 43 H 3.380085 6.114649 7.755279 9.875815 9.147337 41 42 43 41 H 0.000000 42 H 6.515718 0.000000 43 H 6.776017 1.779838 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): 0.3357451 0.0584791 0.0557241 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 2822.9051710424 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 = 2822.8699533690 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000015 0.000008 -0.000005 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1112. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1896 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 3282 1771. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 4 cycles NFock= 4 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 -0.000000474 -0.000000131 -0.000000300 2 9 -0.000001629 0.000001455 0.000000656 3 9 0.000000268 -0.000000030 0.000000074 4 8 -0.000001082 0.000000016 -0.000000393 5 1 -0.000001173 0.000000328 -0.000000139 6 7 -0.000001949 -0.000000244 -0.000000941 7 7 -0.000001025 -0.000000364 -0.000000674 8 7 -0.000001079 -0.000000404 -0.000000765 9 7 0.000000606 -0.000000111 0.000000052 10 7 0.000003101 -0.000000308 0.000000873 11 6 -0.000001604 -0.000000247 -0.000000766 12 6 -0.000001727 -0.000000354 -0.000000936 13 6 -0.000000633 -0.000000519 -0.000000680 14 6 -0.000000576 -0.000000053 -0.000000279 15 6 -0.000000628 0.000000361 0.000000084 16 6 -0.000001123 0.000000729 0.000000220 17 6 -0.000001150 0.000001145 0.000000513 18 6 -0.000000671 0.000001148 0.000000730 19 6 -0.000000244 0.000000593 0.000000515 20 6 -0.000000235 0.000000396 0.000000195 21 6 -0.000000047 -0.000000096 -0.000000114 22 6 -0.000000007 -0.000000123 -0.000000066 23 6 -0.000000006 -0.000000194 -0.000000145 24 6 0.000000561 -0.000000183 0.000000064 25 6 0.000001093 -0.000000198 0.000000227 26 6 0.000001101 -0.000000283 0.000000208 27 6 0.000001607 -0.000000238 0.000000352 28 6 0.000002129 -0.000000251 0.000000592 29 6 0.000002133 -0.000000233 0.000000653 30 6 0.000001618 -0.000000144 0.000000446 31 6 0.000002704 -0.000000332 0.000000617 32 1 -0.000001662 -0.000000166 -0.000000741 33 1 -0.000001852 -0.000000399 -0.000001006 34 1 -0.000001493 0.000000739 0.000000096 35 1 -0.000000707 0.000001406 0.000000966 36 1 0.000000354 -0.000000119 0.000000023 37 1 -0.000000116 -0.000000205 -0.000000187 38 1 0.000000715 -0.000000310 -0.000000001 39 1 0.000001632 -0.000000344 0.000000283 40 1 0.000002543 -0.000000184 0.000000761 41 1 0.000001619 -0.000000126 0.000000468 42 1 -0.000000225 -0.000000632 -0.000000622 43 1 -0.000000664 -0.000000794 -0.000000913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003101 RMS 0.000000888 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 0.000000018 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 Trust test= 0.00D+00 RLast= 3.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-4.91018833D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 -0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 -0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10601 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 -0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 -0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29197 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 -0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 -0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 -0.00000 0.00000 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D45 0.09162 -0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 0.00000 0.00000 -3.03115 D47 -1.97014 -0.00000 0.00000 -0.00000 -0.00000 -1.97014 D48 1.19028 -0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21915 -0.00000 0.00000 -0.00000 -0.00000 2.21914 D50 -0.90362 -0.00000 0.00000 0.00000 0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D53 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 0.00000 0.00000 0.00000 0.00000 3.04243 D55 0.04918 0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 -0.00000 -0.00000 -3.00152 D58 0.08644 0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 -0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10669 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07504 -0.00000 0.00000 -0.00004 -0.00004 -3.07508 D80 0.06710 -0.00000 0.00000 -0.00004 -0.00004 0.06706 D81 0.07814 -0.00000 0.00000 -0.00004 -0.00004 0.07811 D82 -3.06290 -0.00000 0.00000 -0.00004 -0.00004 -3.06294 D83 -3.13840 0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.637056D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233488 5.334818 7.763218 2 9 0 -0.209881 7.357440 1.458847 3 9 0 3.035378 10.100014 4.839441 4 8 0 2.786685 5.893094 5.091418 5 1 0 1.841226 5.708164 5.039603 6 7 0 4.846992 6.242498 1.499958 7 7 0 4.806157 8.242559 2.548194 8 7 0 4.711676 7.233169 3.441761 9 7 0 1.918374 7.707936 8.768187 10 7 0 -0.159769 9.190525 15.909505 11 6 0 4.889048 7.595875 1.403997 12 6 0 4.725137 6.052929 2.797279 13 6 0 4.466993 7.506998 4.832558 14 6 0 2.978497 7.285977 5.179772 15 6 0 2.077010 8.054422 4.163792 16 6 0 1.283489 7.344918 3.263292 17 6 0 0.549882 8.050007 2.326601 18 6 0 0.525035 9.443446 2.307306 19 6 0 1.348604 10.127428 3.174045 20 6 0 2.124180 9.440045 4.058438 21 6 0 2.626815 7.812877 6.505994 22 6 0 2.252299 7.097362 7.625953 23 6 0 1.777292 5.495466 9.377440 24 6 0 1.657977 6.836583 9.749518 25 6 0 1.270651 7.320232 11.080425 26 6 0 1.068343 6.441361 12.147555 27 6 0 0.700257 6.918349 13.391480 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732303 9.179792 12.523081 30 6 0 1.099844 8.692676 11.283601 31 6 0 0.149369 8.788418 14.867561 32 1 0 4.989776 8.118167 0.467341 33 1 0 4.646986 5.111134 3.311737 34 1 0 1.269200 6.266394 3.229063 35 1 0 -0.182949 9.937113 1.649700 36 1 0 2.643797 8.886339 6.628800 37 1 0 1.608256 4.622605 9.985547 38 1 0 1.201659 5.377076 12.017771 39 1 0 0.545617 6.235926 14.214074 40 1 0 0.599981 10.240740 12.676290 41 1 0 1.258147 9.368513 10.456553 42 1 0 4.749544 8.536210 5.018569 43 1 0 5.061621 6.838383 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057347 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443981 4.555700 0.964768 0.000000 6 N 6.847095 5.178489 5.414288 4.155181 4.674316 7 N 6.501543 5.208718 3.440292 4.008271 4.628293 8 N 5.331055 5.307458 3.603093 2.867535 3.621909 9 N 2.596334 7.620943 4.733369 4.191211 4.231710 10 N 9.325028 14.566545 11.557788 11.686987 11.588166 11 C 7.252866 5.104795 4.637788 4.573452 5.105909 12 C 5.602191 5.277078 4.837831 3.007692 3.669308 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019197 2.342292 3.625453 2.776587 2.478975 17 C 6.305838 1.345320 4.085901 4.159300 3.809486 18 C 7.040356 2.368841 3.625549 5.046914 4.811459 19 C 6.694224 3.611594 2.370548 4.865591 4.822123 20 C 5.530844 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682772 22 C 1.767981 6.645538 4.170586 2.856519 2.964466 23 C 1.685122 8.373763 6.586203 4.421195 4.343518 24 C 2.555758 8.514424 6.054426 4.884880 4.846669 25 C 3.984066 9.734892 7.056297 6.340606 6.278203 26 C 4.669520 10.803774 8.406159 7.283020 7.187343 27 C 6.044477 11.975345 9.418767 8.619476 8.515880 28 C 6.747294 12.183397 9.274122 9.108669 9.022126 29 C 6.300292 11.252820 8.073989 8.381676 8.323722 30 C 4.995343 10.001201 6.874161 7.001873 6.960205 31 C 8.169615 13.489640 10.517250 10.531445 10.437390 32 H 8.280940 5.347730 5.182918 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348769 34 H 4.728239 2.551809 4.517670 2.431148 1.979113 35 H 8.024674 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368008 3.642864 37 H 2.415970 9.137262 7.649908 5.191853 5.069031 38 H 4.378090 10.835366 8.786187 7.124110 7.015232 39 H 6.728629 12.826706 10.440969 9.400148 9.280520 40 H 7.132650 11.610354 8.207751 9.011881 8.966823 41 H 4.947326 9.335858 5.936800 6.572644 6.563648 42 H 4.910453 6.217477 2.327217 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033137 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441607 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852586 4.620137 12.010649 16 C 4.125922 3.704904 3.434647 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594226 13.649164 18 C 5.438492 4.452883 4.868293 6.833474 13.621774 19 C 5.489442 3.987367 4.445071 6.121519 12.858651 20 C 4.917706 3.302697 3.456259 5.022379 12.071722 21 C 5.696988 4.538539 3.751297 2.372850 9.903988 22 C 6.707536 5.798043 4.855352 1.337537 8.877873 23 C 8.487393 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299959 10.457691 9.470570 3.707681 4.818551 27 C 12.611919 11.669996 10.732544 4.845833 3.498982 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127143 10.815409 10.104213 4.203850 3.501967 30 C 10.759375 9.499826 8.756137 2.822590 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581973 5.760326 13.091452 35 H 6.242829 5.345089 5.871980 7.749687 14.279355 36 H 6.176486 4.662789 4.143224 2.547910 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686683 38 H 11.165205 10.529781 9.450568 4.062805 5.616180 39 H 13.422020 12.580602 11.592811 5.805942 3.478751 40 H 12.606881 11.147331 10.546471 4.840096 3.483368 41 H 10.142602 8.740611 8.105175 2.458454 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964196 43 H 4.002418 3.235544 2.078259 4.651190 11.922920 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705582 3.552965 2.559184 1.394264 17 C 4.459349 4.652162 4.681713 3.823938 2.389019 18 C 4.824324 5.420013 5.066138 4.350311 2.790081 19 C 4.698572 5.305137 4.397916 3.841007 2.409881 20 C 4.253412 4.452870 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558661 3.596283 23 C 8.813089 7.231809 5.651256 4.719029 5.815514 24 C 8.981318 7.639058 5.702326 4.777898 5.732282 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461009 10.047422 8.136067 7.274068 8.207305 27 C 12.716319 11.365989 9.369630 8.529812 9.398741 28 C 12.955045 11.788191 9.628092 8.811058 9.549138 29 C 11.975866 10.968647 8.711503 7.909242 8.541218 30 C 10.638027 9.598368 7.372888 6.539485 7.214839 31 C 14.323208 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075989 2.843494 3.317130 3.999215 34 H 4.266343 3.489341 3.786314 2.786846 2.173320 35 H 5.591683 6.363421 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662629 37 H 9.656445 7.964419 6.560899 5.662737 6.774211 38 H 11.453039 9.893894 8.174733 7.318421 8.343824 39 H 13.594592 12.159156 10.247227 9.414889 10.327645 40 H 12.347308 11.495631 9.162492 8.401533 8.912027 41 H 9.913347 9.037566 6.737303 5.927983 6.480448 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784702 2.381553 1.377437 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475790 5.647026 6.064286 5.460536 4.269865 23 C 6.406803 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817183 8.813712 9.057129 8.390307 7.384471 26 C 8.932684 9.965325 10.302339 9.705128 8.691416 27 C 10.153932 11.123616 11.369509 10.729143 9.772010 28 C 10.391220 11.259809 11.335118 10.601962 9.725825 29 C 9.455912 10.260502 10.221278 9.417129 8.582263 30 C 8.134835 8.996851 9.025958 8.239253 7.335584 31 C 11.748574 12.569064 12.582933 11.830868 11.007345 32 H 4.706571 4.813954 5.007569 4.962007 4.780688 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862242 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457346 9.130677 8.761681 7.655359 38 H 8.973294 10.074133 10.549232 10.039866 8.983860 39 H 11.031498 12.025096 12.331250 11.733320 10.765462 40 H 9.872057 10.579126 10.399862 9.532362 8.788155 41 H 7.472522 8.266573 8.182499 7.322503 6.456857 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011415 4.719849 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092270 4.153500 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319031 6.721280 7.304545 8.753985 34 H 3.869497 4.581445 6.217316 6.556874 7.921771 35 H 5.999229 7.050548 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227080 2.930858 38 H 6.192243 4.832317 2.704943 2.735573 2.158525 39 H 8.138345 6.859896 5.045625 4.640086 3.394282 40 H 6.933623 6.173887 5.897974 4.612335 3.394989 41 H 4.460961 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434497 13.670146 13.854998 12.829419 11.508827 33 H 9.625376 10.974694 11.514453 10.804054 9.431875 34 H 8.922469 10.199190 10.576860 9.754738 8.413745 35 H 11.135124 12.155756 12.068022 10.938082 9.798277 36 H 6.238320 7.306448 7.293367 6.203425 4.908001 37 H 2.876397 4.206577 5.251154 5.289076 4.302198 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292291 9.440331 9.551288 8.536401 7.252270 43 H 7.806092 9.058923 9.422072 8.615459 7.289875 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961157 4.989875 3.570840 0.000000 35 H 13.271842 5.609244 7.027141 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506865 5.821173 37 H 6.581521 10.688773 7.349305 6.961830 10.046828 38 H 4.567918 12.460972 9.366751 8.833846 11.410870 39 H 2.664446 14.569353 11.702450 11.008858 13.118425 40 H 2.667201 13.146636 11.418667 10.270997 11.058520 41 H 4.585073 10.736515 8.980974 7.865105 8.942076 42 H 10.873265 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590576 2.205557 0.000000 39 H 8.304422 4.648919 2.447808 0.000000 40 H 6.525621 6.310322 4.944784 4.290252 0.000000 41 H 4.099294 4.782057 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459104 10.369264 8.874965 43 H 3.380085 6.114650 7.755306 9.875836 9.147317 41 42 43 41 H 0.000000 42 H 6.515693 0.000000 43 H 6.775991 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051872854 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 = 2822.8699696113 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000033 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1970. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3189 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1970. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 738 640. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000567 -0.000000131 -0.000000296 2 9 -0.000001637 0.000001454 0.000000644 3 9 0.000000236 -0.000000037 0.000000046 4 8 -0.000001101 0.000000004 -0.000000366 5 1 -0.000001133 0.000000342 -0.000000135 6 7 -0.000002049 -0.000000254 -0.000000903 7 7 -0.000001064 -0.000000345 -0.000000686 8 7 -0.000001110 -0.000000467 -0.000000761 9 7 0.000000535 -0.000000185 0.000000113 10 7 0.000003103 -0.000000312 0.000000862 11 6 -0.000001506 -0.000000225 -0.000000782 12 6 -0.000001664 -0.000000358 -0.000000928 13 6 -0.000000624 -0.000000510 -0.000000660 14 6 -0.000000583 -0.000000097 -0.000000231 15 6 -0.000000638 0.000000410 0.000000082 16 6 -0.000001122 0.000000741 0.000000224 17 6 -0.000001175 0.000000998 0.000000500 18 6 -0.000000720 0.000001075 0.000000652 19 6 -0.000000148 0.000000866 0.000000609 20 6 -0.000000189 0.000000307 0.000000246 21 6 -0.000000038 -0.000000129 -0.000000100 22 6 0.000000095 -0.000000085 -0.000000101 23 6 0.000000041 -0.000000130 -0.000000137 24 6 0.000000534 -0.000000173 0.000000043 25 6 0.000001111 -0.000000220 0.000000220 26 6 0.000001126 -0.000000260 0.000000129 27 6 0.000001646 -0.000000330 0.000000328 28 6 0.000002145 -0.000000263 0.000000535 29 6 0.000002131 -0.000000182 0.000000562 30 6 0.000001619 -0.000000203 0.000000432 31 6 0.000002658 -0.000000276 0.000000769 32 1 -0.000001663 -0.000000161 -0.000000746 33 1 -0.000001858 -0.000000383 -0.000001007 34 1 -0.000001497 0.000000751 0.000000093 35 1 -0.000000745 0.000001436 0.000000931 36 1 0.000000362 -0.000000138 0.000000016 37 1 -0.000000106 -0.000000167 -0.000000214 38 1 0.000000728 -0.000000286 0.000000011 39 1 0.000001638 -0.000000347 0.000000309 40 1 0.000002524 -0.000000174 0.000000770 41 1 0.000001595 -0.000000130 0.000000477 42 1 -0.000000219 -0.000000640 -0.000000625 43 1 -0.000000669 -0.000000786 -0.000000926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000888 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 0.000000022 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= -1.05D-11 DEPred=-3.64D-12 R= 2.88D+00 Trust test= 2.88D+00 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-6.48656704D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 -0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 -0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 -0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 -0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 -0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 -0.00000 0.00000 -0.00000 -0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 0.00000 0.00000 0.00000 0.00000 -0.01234 D11 3.13179 0.00000 0.00000 0.00000 0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 -0.00000 0.00000 -0.00000 -0.00000 -3.03366 D14 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 0.00000 0.00000 0.00000 0.00000 -0.12026 D20 1.74902 0.00000 0.00000 0.00000 0.00000 1.74902 D21 -0.35856 0.00000 0.00000 0.00000 0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 0.00000 0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93627 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97014 0.00000 0.00000 -0.00000 -0.00000 -1.97014 D48 1.19028 0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21914 0.00000 0.00000 -0.00000 -0.00000 2.21914 D50 -0.90362 0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 0.00000 0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D54 3.04243 0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 -0.00000 0.00000 -0.00000 -0.00000 0.04918 D56 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 -0.00000 -0.00000 -3.00153 D58 0.08644 -0.00000 0.00000 -0.00000 -0.00000 0.08644 D59 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 0.00000 0.00000 0.00000 0.00000 -0.06331 D61 0.06371 0.00000 0.00000 0.00000 0.00000 0.06371 D62 -3.13765 0.00000 0.00000 0.00000 0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07508 0.00000 0.00000 0.00004 0.00004 -3.07504 D80 0.06706 0.00000 0.00000 0.00004 0.00004 0.06710 D81 0.07811 0.00000 0.00000 0.00004 0.00004 0.07815 D82 -3.06294 0.00000 0.00000 0.00004 0.00004 -3.06290 D83 -3.13840 -0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.616120D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233474 5.334818 7.763215 2 9 0 -0.209880 7.357459 1.458845 3 9 0 3.035392 10.100013 4.839443 4 8 0 2.786677 5.893094 5.091416 5 1 0 1.841216 5.708169 5.039600 6 7 0 4.846988 6.242488 1.499959 7 7 0 4.806163 8.242549 2.548195 8 7 0 4.711675 7.233159 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159767 9.190522 15.909507 11 6 0 4.889052 7.595865 1.403998 12 6 0 4.725129 6.052919 2.797280 13 6 0 4.466993 7.506989 4.832559 14 6 0 2.978496 7.285976 5.179772 15 6 0 2.077013 8.054427 4.163792 16 6 0 1.283489 7.344928 3.263291 17 6 0 0.549886 8.050022 2.326600 18 6 0 0.525047 9.443461 2.307307 19 6 0 1.348619 10.127438 3.174047 20 6 0 2.124191 9.440050 4.058440 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252295 7.097362 7.625952 23 6 0 1.777281 5.495467 9.377437 24 6 0 1.657973 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068385 6.441364 12.147565 27 6 0 0.700301 6.918351 13.391491 28 6 0 0.530013 8.292024 13.583792 29 6 0 0.732260 9.179787 12.523071 30 6 0 1.099800 8.692672 11.283590 31 6 0 0.149370 8.788415 14.867563 32 1 0 4.989784 8.118156 0.467343 33 1 0 4.646973 5.111125 3.311737 34 1 0 1.269194 6.266404 3.229061 35 1 0 -0.182934 9.937133 1.649700 36 1 0 2.643804 8.886338 6.628801 37 1 0 1.608237 4.622607 9.985543 38 1 0 1.201738 5.377083 12.017789 39 1 0 0.545695 6.235931 14.214093 40 1 0 0.599904 10.240733 12.676273 41 1 0 1.258070 9.368507 10.456534 42 1 0 4.749550 8.536199 5.018570 43 1 0 5.061617 6.838371 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784997 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847094 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325027 14.566546 11.557791 11.686986 11.588166 11 C 7.252866 5.104797 4.637790 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007691 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322085 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856518 2.964466 23 C 1.685121 8.373764 6.586203 4.421194 4.343519 24 C 2.555758 8.514424 6.054426 4.884879 4.846670 25 C 3.984066 9.734892 7.056298 6.340605 6.278204 26 C 4.669519 10.803792 8.406157 7.283019 7.187351 27 C 6.044476 11.975362 9.418766 8.619475 8.515886 28 C 6.747293 12.183398 9.274124 9.108668 9.022126 29 C 6.300291 11.252804 8.073994 8.381675 8.323716 30 C 4.995342 10.001183 6.874166 7.001872 6.960199 31 C 8.169614 13.489641 10.517252 10.531444 10.437390 32 H 8.280940 5.347733 5.182920 5.584500 6.052029 33 H 5.068596 5.662883 5.460777 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099953 2.197305 3.368007 3.642864 37 H 2.415970 9.137262 7.649908 5.191853 5.069031 38 H 4.378089 10.835398 8.786182 7.124109 7.015245 39 H 6.728628 12.826733 10.440967 9.400147 9.280530 40 H 7.132649 11.610327 8.207758 9.011880 8.966814 41 H 4.947326 9.335823 5.936808 6.572642 6.563635 42 H 4.910453 6.217476 2.327217 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340058 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177075 2.852587 4.620137 12.010650 16 C 4.125922 3.704905 3.434648 5.553263 12.861415 17 C 4.734511 4.266388 4.385355 6.594226 13.649166 18 C 5.438493 4.452884 4.868293 6.833474 13.621777 19 C 5.489443 3.987369 4.445072 6.121519 12.858654 20 C 4.917707 3.302699 3.456260 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487391 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378389 2.432346 5.372533 26 C 11.299952 10.457684 9.470560 3.707680 4.818551 27 C 12.611913 11.669990 10.732536 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127148 10.815417 10.104221 4.203852 3.501967 30 C 10.759380 9.499835 8.756146 2.822591 4.820111 31 C 14.395909 13.181446 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087229 34 H 3.973786 4.108391 3.581973 5.760326 13.091452 35 H 6.242830 5.345091 5.871980 7.749687 14.279358 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225978 8.868194 7.698532 3.331277 7.686679 38 H 11.165192 10.529766 9.450551 4.062802 5.616180 39 H 13.422011 12.580591 11.592798 5.805941 3.478751 40 H 12.606890 11.147345 10.546485 4.840098 3.483368 41 H 10.142612 8.740628 8.105192 2.458457 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922920 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652163 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698575 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231807 5.651255 4.719029 5.815514 24 C 8.981317 7.639056 5.702325 4.777897 5.732282 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461003 10.047413 8.136056 7.274066 8.207310 27 C 12.716314 11.365982 9.369620 8.529810 9.398746 28 C 12.955046 11.788191 9.628092 8.811059 9.549139 29 C 11.975872 10.968653 8.711513 7.909244 8.541214 30 C 10.638033 9.598374 7.372899 6.539487 7.214834 31 C 14.323210 13.195160 10.999328 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831383 5.200071 2.907422 2.184688 2.662629 37 H 9.656445 7.964418 6.560899 5.662737 6.774210 38 H 11.453027 9.893878 8.174712 7.318416 8.343832 39 H 13.594584 12.159145 10.247212 9.414886 10.327653 40 H 12.347319 11.495641 9.162509 8.401536 8.912020 41 H 9.913360 9.037578 6.737324 5.927987 6.480438 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406803 7.599115 8.193991 7.753770 6.631124 24 C 6.516884 7.602630 7.966543 7.359498 6.275647 25 C 7.817183 8.813713 9.057130 8.390309 7.384472 26 C 8.932695 9.965339 10.302353 9.705138 8.691421 27 C 10.153941 11.123629 11.369522 10.729153 9.772015 28 C 10.391220 11.259810 11.335120 10.601964 9.725826 29 C 9.455903 10.260490 10.221267 9.417122 8.582261 30 C 8.134824 8.996837 9.025945 8.239245 7.335581 31 C 11.748575 12.569065 12.582935 11.830870 11.007347 32 H 4.706573 4.813956 5.007572 4.962010 4.780690 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892706 2.680177 37 H 7.259833 8.457346 9.130677 8.761681 7.655359 38 H 8.973312 10.074158 10.549256 10.039881 8.983866 39 H 11.031514 12.025117 12.331271 11.733334 10.765469 40 H 9.872041 10.579104 10.399841 9.532350 8.788150 41 H 7.472501 8.266545 8.182472 7.322486 6.456849 42 H 4.063706 5.012010 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500890 1.397179 27 C 7.205672 5.973455 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454688 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153501 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213698 32 H 6.491696 7.731853 9.827942 9.944956 11.274136 33 H 4.645834 5.319029 6.721277 7.304542 8.753983 34 H 3.869497 4.581444 6.217316 6.556874 7.921771 35 H 5.999229 7.050548 9.126267 8.866192 9.894424 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192238 4.832314 2.704944 2.735572 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933627 6.173889 5.897972 4.612335 3.394989 41 H 4.460966 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291476 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434492 13.670143 13.855000 12.829425 11.508833 33 H 9.625367 10.974686 11.514451 10.804058 9.431880 34 H 8.922480 10.199199 10.576860 9.754728 8.413734 35 H 11.135141 12.155772 12.068024 10.938068 9.798261 36 H 6.238317 7.306446 7.293368 6.203429 4.908006 37 H 2.876397 4.206575 5.251150 5.289072 4.302194 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292278 9.440321 9.551290 8.536414 7.252285 43 H 7.806076 9.058909 9.422072 8.615472 7.289889 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933986 4.153353 0.000000 34 H 11.961157 4.989876 3.570839 0.000000 35 H 13.271845 5.609247 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821173 37 H 6.581517 10.688773 7.349303 6.961830 10.046828 38 H 4.567918 12.460962 9.366734 8.833865 11.410899 39 H 2.664446 14.569346 11.702437 11.008874 13.118451 40 H 2.667201 13.146647 11.418676 10.270981 11.058495 41 H 4.585073 10.736527 8.980985 7.865083 8.942044 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797530 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590570 2.205561 0.000000 39 H 8.304419 4.648919 2.447808 0.000000 40 H 6.525628 6.310317 4.944784 4.290253 0.000000 41 H 4.099304 4.782052 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459080 10.369247 8.874987 43 H 3.380085 6.114650 7.755276 9.875813 9.147340 41 42 43 41 H 0.000000 42 H 6.515721 0.000000 43 H 6.776020 1.779837 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): 0.3357451 0.0584791 0.0557241 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 2822.9051796372 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 = 2822.8699619639 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000037 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2161 1823. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2445 2420. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000459 -0.000000127 -0.000000244 2 9 -0.000001638 0.000001445 0.000000643 3 9 0.000000256 -0.000000043 0.000000064 4 8 -0.000001084 0.000000022 -0.000000394 5 1 -0.000001180 0.000000325 -0.000000141 6 7 -0.000001946 -0.000000239 -0.000000945 7 7 -0.000000977 -0.000000366 -0.000000663 8 7 -0.000001116 -0.000000406 -0.000000774 9 7 0.000000594 -0.000000131 0.000000087 10 7 0.000003107 -0.000000317 0.000000851 11 6 -0.000001639 -0.000000250 -0.000000777 12 6 -0.000001702 -0.000000352 -0.000000915 13 6 -0.000000630 -0.000000516 -0.000000680 14 6 -0.000000600 -0.000000040 -0.000000283 15 6 -0.000000624 0.000000327 0.000000082 16 6 -0.000001100 0.000000740 0.000000243 17 6 -0.000001149 0.000001134 0.000000525 18 6 -0.000000707 0.000001085 0.000000697 19 6 -0.000000258 0.000000760 0.000000496 20 6 -0.000000176 0.000000318 0.000000255 21 6 -0.000000048 -0.000000087 -0.000000111 22 6 -0.000000014 -0.000000138 -0.000000086 23 6 -0.000000028 -0.000000178 -0.000000176 24 6 0.000000594 -0.000000189 0.000000060 25 6 0.000001094 -0.000000205 0.000000215 26 6 0.000001107 -0.000000269 0.000000185 27 6 0.000001614 -0.000000290 0.000000334 28 6 0.000002139 -0.000000265 0.000000562 29 6 0.000002143 -0.000000207 0.000000614 30 6 0.000001619 -0.000000170 0.000000437 31 6 0.000002678 -0.000000293 0.000000709 32 1 -0.000001662 -0.000000165 -0.000000743 33 1 -0.000001850 -0.000000399 -0.000001012 34 1 -0.000001493 0.000000740 0.000000092 35 1 -0.000000703 0.000001418 0.000000964 36 1 0.000000350 -0.000000125 0.000000022 37 1 -0.000000114 -0.000000184 -0.000000207 38 1 0.000000711 -0.000000296 0.000000010 39 1 0.000001631 -0.000000343 0.000000294 40 1 0.000002538 -0.000000173 0.000000769 41 1 0.000001616 -0.000000124 0.000000477 42 1 -0.000000226 -0.000000632 -0.000000624 43 1 -0.000000664 -0.000000794 -0.000000915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000015 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= 1.27D-11 DEPred=-4.62D-12 R=-2.76D+00 Trust test=-2.76D+00 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-4.14588903D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 -0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 -0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 0.00000 0.00000 -2.93628 D33 -2.99295 -0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 -0.00000 0.00000 0.00000 0.00000 -0.89023 D37 -2.98596 0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 -0.00000 0.00000 -0.00000 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-3.10149 0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10669 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07504 -0.00000 0.00000 -0.00003 -0.00003 -3.07507 D80 0.06710 -0.00000 0.00000 -0.00003 -0.00003 0.06707 D81 0.07815 -0.00000 0.00000 -0.00004 -0.00004 0.07811 D82 -3.06290 -0.00000 0.00000 -0.00003 -0.00003 -3.06293 D83 -3.13840 0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.185169D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233486 5.334818 7.763217 2 9 0 -0.209881 7.357443 1.458847 3 9 0 3.035380 10.100013 4.839441 4 8 0 2.786684 5.893094 5.091418 5 1 0 1.841225 5.708165 5.039603 6 7 0 4.846992 6.242496 1.499958 7 7 0 4.806158 8.242557 2.548194 8 7 0 4.711676 7.233167 3.441761 9 7 0 1.918374 7.707936 8.768187 10 7 0 -0.159769 9.190524 15.909505 11 6 0 4.889049 7.595873 1.403997 12 6 0 4.725136 6.052927 2.797279 13 6 0 4.466993 7.506997 4.832558 14 6 0 2.978497 7.285977 5.179772 15 6 0 2.077010 8.054423 4.163792 16 6 0 1.283489 7.344920 3.263292 17 6 0 0.549882 8.050009 2.326601 18 6 0 0.525037 9.443448 2.307307 19 6 0 1.348606 10.127430 3.174046 20 6 0 2.124182 9.440046 4.058439 21 6 0 2.626815 7.812877 6.505994 22 6 0 2.252299 7.097362 7.625953 23 6 0 1.777291 5.495467 9.377439 24 6 0 1.657976 6.836584 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068350 6.441361 12.147557 27 6 0 0.700265 6.918349 13.391482 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732296 9.179791 12.523079 30 6 0 1.099837 8.692675 11.283599 31 6 0 0.149369 8.788417 14.867562 32 1 0 4.989777 8.118165 0.467342 33 1 0 4.646984 5.111133 3.311737 34 1 0 1.269199 6.266395 3.229063 35 1 0 -0.182946 9.937117 1.649700 36 1 0 2.643798 8.886339 6.628800 37 1 0 1.608253 4.622605 9.985546 38 1 0 1.201672 5.377078 12.017774 39 1 0 0.545630 6.235927 14.214077 40 1 0 0.599968 10.240739 12.676287 41 1 0 1.258135 9.368512 10.456550 42 1 0 4.749545 8.536208 5.018569 43 1 0 5.061620 6.838381 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057347 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443981 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331054 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325028 14.566545 11.557788 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019197 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811459 19 C 6.694224 3.611595 2.370548 4.865592 4.822124 20 C 5.530844 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645538 4.170585 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054425 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803777 8.406158 7.283019 7.187345 27 C 6.044477 11.975348 9.418766 8.619476 8.515881 28 C 6.747294 12.183397 9.274122 9.108669 9.022126 29 C 6.300292 11.252817 8.073989 8.381676 8.323721 30 C 4.995343 10.001198 6.874162 7.001873 6.960204 31 C 8.169614 13.489639 10.517250 10.531444 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348769 34 H 4.728239 2.551809 4.517670 2.431148 1.979113 35 H 8.024674 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137262 7.649908 5.191853 5.069031 38 H 4.378090 10.835371 8.786186 7.124110 7.015235 39 H 6.728629 12.826710 10.440968 9.400148 9.280522 40 H 7.132650 11.610349 8.207752 9.011880 8.966822 41 H 4.947326 9.335852 5.936801 6.572643 6.563646 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033137 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434647 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594226 13.649164 18 C 5.438493 4.452883 4.868293 6.833474 13.621774 19 C 5.489443 3.987367 4.445072 6.121519 12.858651 20 C 4.917706 3.302698 3.456259 5.022379 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903988 22 C 6.707536 5.798044 4.855352 1.337537 8.877873 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299957 10.457690 9.470568 3.707681 4.818551 27 C 12.611918 11.669995 10.732543 4.845833 3.498982 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127144 10.815410 10.104214 4.203850 3.501967 30 C 10.759376 9.499828 8.756139 2.822590 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242829 5.345090 5.871980 7.749687 14.279355 36 H 6.176486 4.662789 4.143224 2.547911 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686682 38 H 11.165203 10.529778 9.450565 4.062804 5.616180 39 H 13.422018 12.580600 11.592809 5.805942 3.478751 40 H 12.606882 11.147333 10.546473 4.840096 3.483368 41 H 10.142604 8.740614 8.105178 2.458454 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651190 11.922920 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681713 3.823938 2.389019 18 C 4.824324 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981317 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461008 10.047420 8.136065 7.274068 8.207305 27 C 12.716318 11.365988 9.369628 8.529811 9.398742 28 C 12.955045 11.788191 9.628092 8.811058 9.549138 29 C 11.975867 10.968648 8.711505 7.909243 8.541217 30 C 10.638028 9.598369 7.372890 6.539486 7.214838 31 C 14.323208 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075988 2.843494 3.317130 3.999215 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662629 37 H 9.656445 7.964419 6.560899 5.662737 6.774210 38 H 11.453037 9.893891 8.174729 7.318420 8.343825 39 H 13.594590 12.159154 10.247224 9.414888 10.327646 40 H 12.347309 11.495633 9.162495 8.401533 8.912026 41 H 9.913350 9.037568 6.737306 5.927983 6.480446 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475790 5.647025 6.064285 5.460536 4.269865 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817182 8.813711 9.057129 8.390307 7.384471 26 C 8.932685 9.965327 10.302341 9.705130 8.691417 27 C 10.153933 11.123618 11.369511 10.729145 9.772011 28 C 10.391219 11.259809 11.335118 10.601962 9.725825 29 C 9.455910 10.260500 10.221276 9.417127 8.582262 30 C 8.134833 8.996849 9.025956 8.239251 7.335584 31 C 11.748574 12.569063 12.582933 11.830868 11.007345 32 H 4.706572 4.813954 5.007570 4.962008 4.780688 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457346 9.130676 8.761681 7.655359 38 H 8.973296 10.074136 10.549236 10.039868 8.983860 39 H 11.031500 12.025099 12.331253 11.733322 10.765463 40 H 9.872054 10.579122 10.399858 9.532360 8.788154 41 H 7.472519 8.266568 8.182494 7.322500 6.456855 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719849 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092270 4.153500 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753985 34 H 3.869497 4.581445 6.217316 6.556874 7.921771 35 H 5.999229 7.050548 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192242 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640085 3.394282 40 H 6.933624 6.173888 5.897974 4.612335 3.394989 41 H 4.460962 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434496 13.670146 13.854998 12.829420 11.508828 33 H 9.625375 10.974693 11.514453 10.804054 9.431876 34 H 8.922471 10.199191 10.576860 9.754736 8.413743 35 H 11.135126 12.155758 12.068022 10.938079 9.798274 36 H 6.238319 7.306448 7.293367 6.203425 4.908001 37 H 2.876397 4.206576 5.251153 5.289075 4.302197 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292289 9.440329 9.551289 8.536403 7.252273 43 H 7.806090 9.058921 9.422072 8.615461 7.289877 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961156 4.989875 3.570840 0.000000 35 H 13.271842 5.609245 7.027142 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506865 5.821173 37 H 6.581520 10.688773 7.349304 6.961830 10.046828 38 H 4.567918 12.460970 9.366748 8.833849 11.410875 39 H 2.664446 14.569351 11.702448 11.008861 13.118429 40 H 2.667201 13.146638 11.418669 10.270994 11.058515 41 H 4.585073 10.736517 8.980976 7.865101 8.942070 42 H 10.873265 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590575 2.205558 0.000000 39 H 8.304422 4.648919 2.447808 0.000000 40 H 6.525622 6.310321 4.944784 4.290253 0.000000 41 H 4.099296 4.782056 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459100 10.369261 8.874969 43 H 3.380085 6.114650 7.755301 9.875832 9.147321 41 42 43 41 H 0.000000 42 H 6.515698 0.000000 43 H 6.775996 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051952764 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 = 2822.8699776027 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000031 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2126 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2867 1844. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000550 -0.000000135 -0.000000336 2 9 -0.000001620 0.000001469 0.000000667 3 9 0.000000237 -0.000000036 0.000000045 4 8 -0.000001087 -0.000000003 -0.000000373 5 1 -0.000001149 0.000000342 -0.000000133 6 7 -0.000002036 -0.000000250 -0.000000916 7 7 -0.000001069 -0.000000346 -0.000000691 8 7 -0.000001100 -0.000000446 -0.000000760 9 7 0.000000558 -0.000000149 0.000000062 10 7 0.000003104 -0.000000313 0.000000860 11 6 -0.000001513 -0.000000229 -0.000000770 12 6 -0.000001677 -0.000000363 -0.000000930 13 6 -0.000000619 -0.000000522 -0.000000668 14 6 -0.000000573 -0.000000082 -0.000000240 15 6 -0.000000636 0.000000387 0.000000081 16 6 -0.000001153 0.000000734 0.000000194 17 6 -0.000001166 0.000001065 0.000000499 18 6 -0.000000681 0.000001108 0.000000698 19 6 -0.000000202 0.000000698 0.000000560 20 6 -0.000000201 0.000000399 0.000000227 21 6 -0.000000037 -0.000000125 -0.000000107 22 6 0.000000079 -0.000000088 -0.000000069 23 6 0.000000034 -0.000000160 -0.000000121 24 6 0.000000528 -0.000000171 0.000000049 25 6 0.000001108 -0.000000208 0.000000230 26 6 0.000001116 -0.000000266 0.000000169 27 6 0.000001639 -0.000000298 0.000000340 28 6 0.000002143 -0.000000263 0.000000541 29 6 0.000002125 -0.000000200 0.000000592 30 6 0.000001614 -0.000000174 0.000000442 31 6 0.000002669 -0.000000290 0.000000732 32 1 -0.000001664 -0.000000163 -0.000000744 33 1 -0.000001858 -0.000000392 -0.000001005 34 1 -0.000001493 0.000000746 0.000000097 35 1 -0.000000725 0.000001422 0.000000952 36 1 0.000000357 -0.000000124 0.000000019 37 1 -0.000000111 -0.000000197 -0.000000191 38 1 0.000000729 -0.000000303 0.000000004 39 1 0.000001638 -0.000000344 0.000000301 40 1 0.000002527 -0.000000180 0.000000767 41 1 0.000001599 -0.000000129 0.000000470 42 1 -0.000000220 -0.000000633 -0.000000623 43 1 -0.000000669 -0.000000789 -0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003104 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000013 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= -2.68D-11 DEPred=-3.19D-12 R= 8.42D+00 Trust test= 8.42D+00 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-3.53264549D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 -0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 -0.00000 0.00000 -0.00000 -0.00000 0.00376 D9 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 0.00000 0.00000 0.00000 0.00000 -0.01234 D11 3.13179 0.00000 0.00000 0.00000 0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 -0.00000 0.00000 -0.00000 -0.00000 -3.03366 D14 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 0.00000 0.00000 0.00000 0.00000 -0.12026 D20 1.74902 0.00000 0.00000 0.00000 0.00000 1.74902 D21 -0.35856 0.00000 0.00000 0.00000 0.00000 -0.35856 D22 -2.45076 -0.00000 0.00000 0.00000 0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97014 0.00000 0.00000 -0.00000 -0.00000 -1.97014 D48 1.19028 0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21914 0.00000 0.00000 -0.00000 -0.00000 2.21914 D50 -0.90362 0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D54 3.04243 0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 -0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D57 -3.00153 -0.00000 0.00000 0.00000 0.00000 -3.00153 D58 0.08644 -0.00000 0.00000 -0.00000 -0.00000 0.08644 D59 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 0.00000 0.00000 0.06371 D62 -3.13765 0.00000 0.00000 0.00000 0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10669 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07507 0.00000 0.00000 0.00003 0.00003 -3.07504 D80 0.06707 0.00000 0.00000 0.00003 0.00003 0.06710 D81 0.07811 0.00000 0.00000 0.00003 0.00003 0.07815 D82 -3.06293 0.00000 0.00000 0.00003 0.00003 -3.06290 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.905676D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233474 5.334818 7.763215 2 9 0 -0.209880 7.357459 1.458846 3 9 0 3.035392 10.100013 4.839443 4 8 0 2.786677 5.893094 5.091416 5 1 0 1.841217 5.708169 5.039600 6 7 0 4.846988 6.242489 1.499958 7 7 0 4.806163 8.242550 2.548195 8 7 0 4.711675 7.233160 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159767 9.190522 15.909507 11 6 0 4.889052 7.595865 1.403998 12 6 0 4.725130 6.052919 2.797279 13 6 0 4.466993 7.506989 4.832559 14 6 0 2.978496 7.285976 5.179772 15 6 0 2.077013 8.054426 4.163792 16 6 0 1.283489 7.344927 3.263291 17 6 0 0.549886 8.050021 2.326600 18 6 0 0.525046 9.443460 2.307307 19 6 0 1.348618 10.127437 3.174047 20 6 0 2.124191 9.440049 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252295 7.097362 7.625952 23 6 0 1.777281 5.495467 9.377437 24 6 0 1.657973 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068384 6.441364 12.147565 27 6 0 0.700299 6.918351 13.391491 28 6 0 0.530013 8.292024 13.583792 29 6 0 0.732261 9.179787 12.523071 30 6 0 1.099802 8.692673 11.283590 31 6 0 0.149370 8.788415 14.867563 32 1 0 4.989783 8.118157 0.467343 33 1 0 4.646973 5.111125 3.311737 34 1 0 1.269194 6.266403 3.229061 35 1 0 -0.182935 9.937132 1.649701 36 1 0 2.643804 8.886338 6.628801 37 1 0 1.608237 4.622606 9.985544 38 1 0 1.201735 5.377083 12.017788 39 1 0 0.545693 6.235931 14.214093 40 1 0 0.599907 10.240733 12.676273 41 1 0 1.258073 9.368508 10.456535 42 1 0 4.749550 8.536199 5.018570 43 1 0 5.061617 6.838371 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847094 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008272 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325027 14.566546 11.557791 11.686986 11.588166 11 C 7.252866 5.104797 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322085 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373764 6.586203 4.421194 4.343519 24 C 2.555758 8.514424 6.054426 4.884879 4.846670 25 C 3.984066 9.734892 7.056298 6.340605 6.278204 26 C 4.669519 10.803791 8.406157 7.283019 7.187350 27 C 6.044476 11.975361 9.418766 8.619476 8.515886 28 C 6.747293 12.183397 9.274124 9.108668 9.022126 29 C 6.300291 11.252804 8.073993 8.381675 8.323717 30 C 4.995342 10.001184 6.874165 7.001872 6.960199 31 C 8.169614 13.489640 10.517252 10.531444 10.437390 32 H 8.280940 5.347732 5.182920 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378089 10.835396 8.786182 7.124109 7.015245 39 H 6.728628 12.826732 10.440967 9.400147 9.280529 40 H 7.132649 11.610327 8.207758 9.011880 8.966814 41 H 4.947326 9.335824 5.936807 6.572642 6.563636 42 H 4.910454 6.217476 2.327217 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177075 2.852587 4.620137 12.010650 16 C 4.125922 3.704905 3.434648 5.553263 12.861415 17 C 4.734511 4.266388 4.385355 6.594226 13.649165 18 C 5.438493 4.452884 4.868293 6.833474 13.621776 19 C 5.489443 3.987369 4.445072 6.121519 12.858654 20 C 4.917707 3.302699 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487391 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378389 2.432346 5.372533 26 C 11.299952 10.457684 9.470561 3.707680 4.818551 27 C 12.611913 11.669990 10.732537 4.845833 3.498982 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127148 10.815417 10.104221 4.203852 3.501967 30 C 10.759380 9.499835 8.756146 2.822591 4.820111 31 C 14.395909 13.181446 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973786 4.108391 3.581973 5.760326 13.091452 35 H 6.242830 5.345091 5.871980 7.749686 14.279357 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225978 8.868194 7.698532 3.331277 7.686679 38 H 11.165193 10.529767 9.450552 4.062802 5.616180 39 H 13.422012 12.580592 11.592799 5.805941 3.478751 40 H 12.606889 11.147344 10.546484 4.840098 3.483368 41 H 10.142611 8.740627 8.105191 2.458457 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922920 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652162 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596282 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461004 10.047414 8.136057 7.274066 8.207309 27 C 12.716315 11.365982 9.369621 8.529810 9.398746 28 C 12.955046 11.788191 9.628093 8.811059 9.549139 29 C 11.975872 10.968652 8.711513 7.909244 8.541214 30 C 10.638033 9.598374 7.372899 6.539487 7.214834 31 C 14.323210 13.195160 10.999328 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964418 6.560899 5.662737 6.774210 38 H 11.453027 9.893879 8.174713 7.318416 8.343832 39 H 13.594584 12.159145 10.247213 9.414886 10.327652 40 H 12.347318 11.495641 9.162508 8.401536 8.912020 41 H 9.913359 9.037577 6.737323 5.927987 6.480438 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406803 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602630 7.966543 7.359498 6.275647 25 C 7.817183 8.813712 9.057130 8.390308 7.384472 26 C 8.932694 9.965338 10.302353 9.705137 8.691420 27 C 10.153941 11.123628 11.369521 10.729152 9.772015 28 C 10.391220 11.259810 11.335119 10.601964 9.725826 29 C 9.455903 10.260490 10.221267 9.417122 8.582260 30 C 8.134824 8.996837 9.025945 8.239245 7.335581 31 C 11.748575 12.569065 12.582934 11.830870 11.007347 32 H 4.706573 4.813956 5.007572 4.962010 4.780690 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892706 2.680177 37 H 7.259833 8.457346 9.130676 8.761681 7.655359 38 H 8.973311 10.074157 10.549255 10.039880 8.983866 39 H 11.031513 12.025116 12.331270 11.733334 10.765469 40 H 9.872042 10.579104 10.399841 9.532350 8.788150 41 H 7.472502 8.266545 8.182472 7.322486 6.456849 42 H 4.063707 5.012010 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500890 1.397179 27 C 7.205672 5.973455 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454688 5.534327 4.955936 3.747019 2.414340 30 C 5.092273 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491696 7.731853 9.827942 9.944956 11.274136 33 H 4.645834 5.319029 6.721278 7.304543 8.753983 34 H 3.869497 4.581444 6.217316 6.556874 7.921771 35 H 5.999229 7.050547 9.126266 8.866191 9.894423 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192238 4.832314 2.704944 2.735572 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933627 6.173889 5.897972 4.612335 3.394989 41 H 4.460966 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434492 13.670143 13.854999 12.829425 11.508833 33 H 9.625367 10.974686 11.514451 10.804058 9.431880 34 H 8.922480 10.199199 10.576860 9.754728 8.413734 35 H 11.135140 12.155771 12.068024 10.938068 9.798261 36 H 6.238317 7.306446 7.293368 6.203429 4.908005 37 H 2.876397 4.206575 5.251151 5.289072 4.302194 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292279 9.440321 9.551290 8.536414 7.252284 43 H 7.806076 9.058910 9.422072 8.615472 7.289889 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961157 4.989876 3.570839 0.000000 35 H 13.271844 5.609247 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821173 37 H 6.581517 10.688773 7.349303 6.961830 10.046828 38 H 4.567918 12.460962 9.366735 8.833864 11.410898 39 H 2.664446 14.569346 11.702438 11.008874 13.118450 40 H 2.667201 13.146647 11.418676 10.270981 11.058495 41 H 4.585073 10.736526 8.980985 7.865084 8.942044 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590570 2.205560 0.000000 39 H 8.304419 4.648919 2.447808 0.000000 40 H 6.525628 6.310317 4.944784 4.290253 0.000000 41 H 4.099303 4.782053 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459081 10.369247 8.874987 43 H 3.380085 6.114650 7.755277 9.875814 9.147339 41 42 43 41 H 0.000000 42 H 6.515720 0.000000 43 H 6.776020 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051820362 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 = 2822.8699643629 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000030 0.000017 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2126 1829. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2279 2165. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000468 -0.000000124 -0.000000261 2 9 -0.000001640 0.000001443 0.000000641 3 9 0.000000265 -0.000000039 0.000000070 4 8 -0.000001084 0.000000026 -0.000000392 5 1 -0.000001175 0.000000327 -0.000000140 6 7 -0.000001958 -0.000000233 -0.000000938 7 7 -0.000000985 -0.000000359 -0.000000669 8 7 -0.000001115 -0.000000415 -0.000000775 9 7 0.000000585 -0.000000142 0.000000088 10 7 0.000003107 -0.000000317 0.000000852 11 6 -0.000001625 -0.000000254 -0.000000779 12 6 -0.000001696 -0.000000359 -0.000000916 13 6 -0.000000630 -0.000000515 -0.000000671 14 6 -0.000000608 -0.000000045 -0.000000287 15 6 -0.000000621 0.000000330 0.000000085 16 6 -0.000001101 0.000000737 0.000000240 17 6 -0.000001148 0.000001131 0.000000528 18 6 -0.000000702 0.000001094 0.000000693 19 6 -0.000000247 0.000000744 0.000000508 20 6 -0.000000198 0.000000323 0.000000241 21 6 -0.000000046 -0.000000092 -0.000000107 22 6 -0.000000000 -0.000000130 -0.000000083 23 6 -0.000000022 -0.000000182 -0.000000162 24 6 0.000000592 -0.000000172 0.000000056 25 6 0.000001094 -0.000000205 0.000000218 26 6 0.000001109 -0.000000273 0.000000180 27 6 0.000001616 -0.000000296 0.000000335 28 6 0.000002139 -0.000000264 0.000000559 29 6 0.000002143 -0.000000203 0.000000609 30 6 0.000001621 -0.000000172 0.000000432 31 6 0.000002674 -0.000000290 0.000000719 32 1 -0.000001663 -0.000000164 -0.000000741 33 1 -0.000001851 -0.000000395 -0.000001012 34 1 -0.000001492 0.000000743 0.000000095 35 1 -0.000000709 0.000001418 0.000000961 36 1 0.000000350 -0.000000127 0.000000021 37 1 -0.000000114 -0.000000183 -0.000000206 38 1 0.000000712 -0.000000296 0.000000008 39 1 0.000001631 -0.000000345 0.000000296 40 1 0.000002537 -0.000000173 0.000000769 41 1 0.000001615 -0.000000127 0.000000477 42 1 -0.000000227 -0.000000633 -0.000000624 43 1 -0.000000664 -0.000000794 -0.000000916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000012 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= 8.19D-12 DEPred=-2.91D-12 R=-2.82D+00 Trust test=-2.82D+00 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-3.09056006D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 -0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19255 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 -0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 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-3.13765 D63 -3.10149 0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07504 -0.00000 0.00000 -0.00003 -0.00003 -3.07507 D80 0.06710 -0.00000 0.00000 -0.00003 -0.00003 0.06707 D81 0.07815 -0.00000 0.00000 -0.00003 -0.00003 0.07812 D82 -3.06290 -0.00000 0.00000 -0.00003 -0.00003 -3.06293 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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 0.000019 0.000004 NO Predicted change in Energy=-2.555753D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233485 5.334818 7.763217 2 9 0 -0.209881 7.357444 1.458847 3 9 0 3.035381 10.100013 4.839441 4 8 0 2.786684 5.893094 5.091417 5 1 0 1.841224 5.708165 5.039602 6 7 0 4.846991 6.242496 1.499958 7 7 0 4.806158 8.242557 2.548194 8 7 0 4.711676 7.233167 3.441761 9 7 0 1.918374 7.707936 8.768187 10 7 0 -0.159769 9.190524 15.909505 11 6 0 4.889049 7.595873 1.403997 12 6 0 4.725135 6.052926 2.797279 13 6 0 4.466993 7.506996 4.832558 14 6 0 2.978497 7.285977 5.179772 15 6 0 2.077011 8.054423 4.163792 16 6 0 1.283489 7.344920 3.263292 17 6 0 0.549883 8.050010 2.326601 18 6 0 0.525037 9.443449 2.307307 19 6 0 1.348607 10.127430 3.174046 20 6 0 2.124183 9.440046 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252299 7.097362 7.625953 23 6 0 1.777290 5.495467 9.377439 24 6 0 1.657976 6.836584 9.749518 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068352 6.441362 12.147557 27 6 0 0.700267 6.918350 13.391483 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732294 9.179791 12.523079 30 6 0 1.099835 8.692675 11.283598 31 6 0 0.149369 8.788417 14.867562 32 1 0 4.989777 8.118165 0.467342 33 1 0 4.646984 5.111132 3.311737 34 1 0 1.269199 6.266396 3.229063 35 1 0 -0.182946 9.937118 1.649701 36 1 0 2.643799 8.886339 6.628800 37 1 0 1.608252 4.622605 9.985546 38 1 0 1.201676 5.377078 12.017774 39 1 0 0.545634 6.235927 14.214078 40 1 0 0.599964 10.240739 12.676286 41 1 0 1.258131 9.368512 10.456549 42 1 0 4.749546 8.536207 5.018569 43 1 0 5.061620 6.838381 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331054 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325028 14.566544 11.557788 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822124 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645538 4.170585 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054425 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803778 8.406158 7.283019 7.187345 27 C 6.044477 11.975348 9.418766 8.619476 8.515881 28 C 6.747294 12.183396 9.274122 9.108669 9.022126 29 C 6.300292 11.252816 8.073990 8.381676 8.323721 30 C 4.995343 10.001197 6.874162 7.001873 6.960204 31 C 8.169614 13.489639 10.517250 10.531444 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348769 34 H 4.728239 2.551809 4.517670 2.431148 1.979113 35 H 8.024674 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835372 8.786186 7.124110 7.015235 39 H 6.728629 12.826711 10.440968 9.400148 9.280522 40 H 7.132650 11.610348 8.207752 9.011880 8.966821 41 H 4.947326 9.335850 5.936801 6.572643 6.563646 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033137 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434647 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594226 13.649164 18 C 5.438492 4.452883 4.868293 6.833473 13.621774 19 C 5.489442 3.987368 4.445072 6.121519 12.858651 20 C 4.917706 3.302698 3.456259 5.022379 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877873 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299957 10.457690 9.470568 3.707681 4.818551 27 C 12.611917 11.669995 10.732543 4.845833 3.498982 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127144 10.815411 10.104215 4.203850 3.501967 30 C 10.759376 9.499828 8.756139 2.822590 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242829 5.345090 5.871980 7.749686 14.279355 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686682 38 H 11.165202 10.529778 9.450565 4.062804 5.616180 39 H 13.422018 12.580599 11.592808 5.805942 3.478751 40 H 12.606883 11.147334 10.546474 4.840096 3.483368 41 H 10.142604 8.740615 8.105178 2.458455 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652162 4.681713 3.823938 2.389019 18 C 4.824324 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981317 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461008 10.047420 8.136065 7.274068 8.207305 27 C 12.716318 11.365988 9.369628 8.529811 9.398742 28 C 12.955046 11.788191 9.628092 8.811058 9.549138 29 C 11.975867 10.968648 8.711506 7.909243 8.541217 30 C 10.638028 9.598369 7.372890 6.539486 7.214837 31 C 14.323208 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075988 2.843494 3.317130 3.999215 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964419 6.560899 5.662737 6.774210 38 H 11.453036 9.893891 8.174728 7.318420 8.343825 39 H 13.594590 12.159154 10.247224 9.414888 10.327646 40 H 12.347310 11.495633 9.162496 8.401534 8.912025 41 H 9.913350 9.037568 6.737307 5.927984 6.480446 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475790 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516884 7.602629 7.966542 7.359498 6.275647 25 C 7.817182 8.813711 9.057129 8.390307 7.384471 26 C 8.932686 9.965327 10.302342 9.705130 8.691417 27 C 10.153933 11.123618 11.369511 10.729145 9.772011 28 C 10.391219 11.259809 11.335118 10.601962 9.725825 29 C 9.455909 10.260499 10.221275 9.417127 8.582262 30 C 8.134832 8.996848 9.025955 8.239250 7.335583 31 C 11.748574 12.569063 12.582932 11.830868 11.007345 32 H 4.706572 4.813954 5.007570 4.962008 4.780688 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761681 7.655359 38 H 8.973297 10.074137 10.549237 10.039869 8.983861 39 H 11.031501 12.025100 12.331254 11.733323 10.765463 40 H 9.872053 10.579120 10.399856 9.532359 8.788154 41 H 7.472517 8.266566 8.182493 7.322499 6.456855 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719848 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092270 4.153500 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753985 34 H 3.869497 4.581444 6.217316 6.556874 7.921771 35 H 5.999229 7.050548 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192242 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640085 3.394282 40 H 6.933624 6.173888 5.897974 4.612335 3.394989 41 H 4.460962 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434496 13.670146 13.854998 12.829420 11.508828 33 H 9.625374 10.974693 11.514453 10.804055 9.431876 34 H 8.922471 10.199191 10.576860 9.754736 8.413742 35 H 11.135127 12.155759 12.068022 10.938078 9.798273 36 H 6.238319 7.306448 7.293367 6.203426 4.908002 37 H 2.876397 4.206576 5.251153 5.289075 4.302197 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292288 9.440329 9.551289 8.536404 7.252273 43 H 7.806089 9.058921 9.422073 8.615462 7.289878 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961156 4.989875 3.570840 0.000000 35 H 13.271842 5.609245 7.027141 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506865 5.821173 37 H 6.581520 10.688773 7.349304 6.961829 10.046828 38 H 4.567918 12.460970 9.366747 8.833849 11.410876 39 H 2.664446 14.569351 11.702447 11.008861 13.118430 40 H 2.667201 13.146639 11.418669 10.270993 11.058514 41 H 4.585073 10.736518 8.980977 7.865100 8.942068 42 H 10.873265 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590575 2.205558 0.000000 39 H 8.304422 4.648919 2.447808 0.000000 40 H 6.525623 6.310321 4.944784 4.290253 0.000000 41 H 4.099296 4.782056 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459099 10.369260 8.874970 43 H 3.380085 6.114650 7.755300 9.875831 9.147322 41 42 43 41 H 0.000000 42 H 6.515699 0.000000 43 H 6.775998 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9052007807 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 = 2822.8699831069 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3221 1773. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3169 985. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000546 -0.000000132 -0.000000325 2 9 -0.000001628 0.000001462 0.000000657 3 9 0.000000231 -0.000000041 0.000000041 4 8 -0.000001088 -0.000000001 -0.000000374 5 1 -0.000001149 0.000000340 -0.000000132 6 7 -0.000002028 -0.000000249 -0.000000920 7 7 -0.000001067 -0.000000350 -0.000000683 8 7 -0.000001098 -0.000000445 -0.000000761 9 7 0.000000559 -0.000000148 0.000000079 10 7 0.000003103 -0.000000311 0.000000864 11 6 -0.000001519 -0.000000233 -0.000000774 12 6 -0.000001682 -0.000000356 -0.000000924 13 6 -0.000000615 -0.000000520 -0.000000667 14 6 -0.000000577 -0.000000080 -0.000000250 15 6 -0.000000637 0.000000398 0.000000079 16 6 -0.000001142 0.000000733 0.000000206 17 6 -0.000001164 0.000001058 0.000000503 18 6 -0.000000686 0.000001117 0.000000694 19 6 -0.000000189 0.000000703 0.000000574 20 6 -0.000000198 0.000000391 0.000000225 21 6 -0.000000036 -0.000000119 -0.000000108 22 6 0.000000075 -0.000000099 -0.000000080 23 6 0.000000032 -0.000000157 -0.000000125 24 6 0.000000528 -0.000000176 0.000000052 25 6 0.000001108 -0.000000209 0.000000228 26 6 0.000001116 -0.000000264 0.000000166 27 6 0.000001637 -0.000000295 0.000000339 28 6 0.000002142 -0.000000262 0.000000543 29 6 0.000002126 -0.000000202 0.000000595 30 6 0.000001615 -0.000000179 0.000000443 31 6 0.000002672 -0.000000294 0.000000721 32 1 -0.000001663 -0.000000162 -0.000000745 33 1 -0.000001858 -0.000000392 -0.000001006 34 1 -0.000001493 0.000000746 0.000000095 35 1 -0.000000728 0.000001423 0.000000948 36 1 0.000000357 -0.000000126 0.000000019 37 1 -0.000000110 -0.000000192 -0.000000196 38 1 0.000000728 -0.000000300 0.000000006 39 1 0.000001638 -0.000000344 0.000000300 40 1 0.000002528 -0.000000180 0.000000767 41 1 0.000001600 -0.000000128 0.000000471 42 1 -0.000000221 -0.000000636 -0.000000623 43 1 -0.000000669 -0.000000788 -0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000888 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 0.000000012 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= -5.91D-12 DEPred=-2.56D-12 R= 2.31D+00 Trust test= 2.31D+00 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.77080146D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 -0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 -0.00000 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-3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97014 0.00000 0.00000 -0.00000 -0.00000 -1.97014 D48 1.19028 0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21914 0.00000 0.00000 -0.00000 -0.00000 2.21914 D50 -0.90362 0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D54 3.04243 0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 -0.00000 0.00000 -0.00000 -0.00000 0.04918 D56 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D57 -3.00153 -0.00000 0.00000 0.00000 0.00000 -3.00153 D58 0.08644 -0.00000 0.00000 -0.00000 -0.00000 0.08644 D59 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 0.00000 0.00000 0.06371 D62 -3.13765 0.00000 0.00000 0.00000 0.00000 -3.13765 D63 -3.10149 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0.00003 0.07815 D82 -3.06293 0.00000 0.00000 0.00003 0.00003 -3.06290 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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 0.000018 0.000004 NO Predicted change in Energy=-2.289050D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233475 5.334818 7.763215 2 9 0 -0.209880 7.357458 1.458846 3 9 0 3.035391 10.100013 4.839443 4 8 0 2.786678 5.893094 5.091417 5 1 0 1.841217 5.708169 5.039600 6 7 0 4.846988 6.242489 1.499958 7 7 0 4.806163 8.242550 2.548195 8 7 0 4.711675 7.233160 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159767 9.190522 15.909507 11 6 0 4.889052 7.595866 1.403998 12 6 0 4.725130 6.052920 2.797279 13 6 0 4.466993 7.506990 4.832559 14 6 0 2.978496 7.285976 5.179772 15 6 0 2.077013 8.054426 4.163792 16 6 0 1.283489 7.344927 3.263291 17 6 0 0.549886 8.050020 2.326600 18 6 0 0.525046 9.443460 2.307307 19 6 0 1.348618 10.127437 3.174047 20 6 0 2.124191 9.440049 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252296 7.097362 7.625952 23 6 0 1.777282 5.495467 9.377437 24 6 0 1.657973 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068382 6.441364 12.147564 27 6 0 0.700298 6.918351 13.391490 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732263 9.179788 12.523072 30 6 0 1.099803 8.692673 11.283591 31 6 0 0.149370 8.788416 14.867563 32 1 0 4.989783 8.118158 0.467343 33 1 0 4.646974 5.111126 3.311737 34 1 0 1.269195 6.266403 3.229062 35 1 0 -0.182935 9.937131 1.649701 36 1 0 2.643804 8.886338 6.628801 37 1 0 1.608238 4.622606 9.985544 38 1 0 1.201732 5.377083 12.017787 39 1 0 0.545689 6.235931 14.214092 40 1 0 0.599910 10.240733 12.676274 41 1 0 1.258076 9.368508 10.456535 42 1 0 4.749550 8.536200 5.018570 43 1 0 5.061617 6.838372 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847094 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008272 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325027 14.566545 11.557791 11.686986 11.588166 11 C 7.252866 5.104797 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322085 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514424 6.054426 4.884879 4.846670 25 C 3.984066 9.734892 7.056298 6.340606 6.278204 26 C 4.669519 10.803790 8.406157 7.283019 7.187350 27 C 6.044476 11.975360 9.418766 8.619476 8.515885 28 C 6.747293 12.183397 9.274124 9.108668 9.022126 29 C 6.300291 11.252805 8.073993 8.381675 8.323717 30 C 4.995342 10.001184 6.874165 7.001872 6.960199 31 C 8.169614 13.489640 10.517252 10.531444 10.437390 32 H 8.280940 5.347732 5.182920 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378089 10.835395 8.786182 7.124109 7.015244 39 H 6.728628 12.826730 10.440967 9.400147 9.280529 40 H 7.132649 11.610328 8.207758 9.011880 8.966815 41 H 4.947326 9.335825 5.936807 6.572642 6.563636 42 H 4.910454 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177075 2.852587 4.620137 12.010650 16 C 4.125922 3.704905 3.434648 5.553263 12.861415 17 C 4.734511 4.266388 4.385355 6.594226 13.649165 18 C 5.438493 4.452884 4.868293 6.833473 13.621776 19 C 5.489443 3.987368 4.445072 6.121519 12.858653 20 C 4.917707 3.302698 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487391 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378389 2.432346 5.372533 26 C 11.299953 10.457685 9.470561 3.707680 4.818551 27 C 12.611914 11.669991 10.732537 4.845833 3.498982 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127148 10.815417 10.104221 4.203851 3.501967 30 C 10.759380 9.499834 8.756145 2.822591 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242830 5.345091 5.871980 7.749686 14.279357 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686679 38 H 11.165194 10.529767 9.450552 4.062802 5.616180 39 H 13.422012 12.580592 11.592800 5.805941 3.478751 40 H 12.606889 11.147344 10.546484 4.840098 3.483368 41 H 10.142611 8.740626 8.105190 2.458457 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652162 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020493 6.142932 7.002075 26 C 11.461004 10.047414 8.136057 7.274066 8.207309 27 C 12.716315 11.365983 9.369621 8.529810 9.398746 28 C 12.955046 11.788191 9.628093 8.811059 9.549138 29 C 11.975872 10.968652 8.711513 7.909244 8.541214 30 C 10.638033 9.598374 7.372898 6.539487 7.214834 31 C 14.323210 13.195161 10.999328 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656445 7.964418 6.560899 5.662737 6.774210 38 H 11.453028 9.893880 8.174714 7.318417 8.343831 39 H 13.594584 12.159146 10.247213 9.414886 10.327652 40 H 12.347318 11.495641 9.162508 8.401536 8.912020 41 H 9.913359 9.037577 6.737323 5.927986 6.480439 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817183 8.813712 9.057129 8.390308 7.384472 26 C 8.932693 9.965337 10.302352 9.705137 8.691420 27 C 10.153940 11.123628 11.369521 10.729152 9.772015 28 C 10.391220 11.259810 11.335119 10.601964 9.725826 29 C 9.455903 10.260490 10.221267 9.417122 8.582260 30 C 8.134824 8.996838 9.025946 8.239245 7.335581 31 C 11.748575 12.569064 12.582934 11.830870 11.007347 32 H 4.706573 4.813956 5.007572 4.962009 4.780690 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761681 7.655359 38 H 8.973310 10.074155 10.549253 10.039880 8.983866 39 H 11.031512 12.025115 12.331269 11.733333 10.765468 40 H 9.872042 10.579105 10.399842 9.532351 8.788150 41 H 7.472502 8.266546 8.182473 7.322486 6.456849 42 H 4.063707 5.012011 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454688 5.534327 4.955936 3.747019 2.414340 30 C 5.092272 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753983 34 H 3.869497 4.581444 6.217316 6.556874 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894423 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192239 4.832314 2.704944 2.735572 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933627 6.173889 5.897972 4.612335 3.394989 41 H 4.460966 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482144 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434492 13.670143 13.854999 12.829425 11.508833 33 H 9.625368 10.974687 11.514451 10.804058 9.431880 34 H 8.922479 10.199198 10.576860 9.754729 8.413734 35 H 11.135139 12.155770 12.068023 10.938069 9.798261 36 H 6.238317 7.306446 7.293368 6.203429 4.908005 37 H 2.876397 4.206575 5.251151 5.289072 4.302194 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292279 9.440322 9.551290 8.536413 7.252284 43 H 7.806077 9.058911 9.422072 8.615472 7.289889 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989876 3.570839 0.000000 35 H 13.271844 5.609247 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821173 37 H 6.581518 10.688773 7.349304 6.961829 10.046828 38 H 4.567918 12.460963 9.366736 8.833863 11.410896 39 H 2.664446 14.569346 11.702439 11.008873 13.118449 40 H 2.667201 13.146646 11.418676 10.270982 11.058496 41 H 4.585073 10.736526 8.980985 7.865085 8.942045 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590570 2.205560 0.000000 39 H 8.304419 4.648919 2.447808 0.000000 40 H 6.525628 6.310317 4.944784 4.290253 0.000000 41 H 4.099303 4.782053 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459082 10.369248 8.874986 43 H 3.380085 6.114650 7.755278 9.875815 9.147338 41 42 43 41 H 0.000000 42 H 6.515719 0.000000 43 H 6.776019 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051860780 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 = 2822.8699684046 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3375. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1691 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3375. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2962 851. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000473 -0.000000123 -0.000000264 2 9 -0.000001639 0.000001445 0.000000644 3 9 0.000000268 -0.000000036 0.000000072 4 8 -0.000001084 0.000000025 -0.000000391 5 1 -0.000001174 0.000000328 -0.000000139 6 7 -0.000001964 -0.000000234 -0.000000937 7 7 -0.000000988 -0.000000359 -0.000000670 8 7 -0.000001118 -0.000000417 -0.000000779 9 7 0.000000582 -0.000000139 0.000000085 10 7 0.000003107 -0.000000318 0.000000850 11 6 -0.000001618 -0.000000250 -0.000000779 12 6 -0.000001692 -0.000000360 -0.000000913 13 6 -0.000000630 -0.000000516 -0.000000670 14 6 -0.000000609 -0.000000046 -0.000000287 15 6 -0.000000623 0.000000326 0.000000083 16 6 -0.000001104 0.000000740 0.000000237 17 6 -0.000001145 0.000001131 0.000000530 18 6 -0.000000702 0.000001093 0.000000693 19 6 -0.000000250 0.000000742 0.000000505 20 6 -0.000000200 0.000000325 0.000000242 21 6 -0.000000045 -0.000000095 -0.000000105 22 6 0.000000007 -0.000000129 -0.000000085 23 6 -0.000000019 -0.000000183 -0.000000160 24 6 0.000000590 -0.000000175 0.000000055 25 6 0.000001095 -0.000000205 0.000000219 26 6 0.000001109 -0.000000274 0.000000180 27 6 0.000001618 -0.000000300 0.000000335 28 6 0.000002140 -0.000000265 0.000000558 29 6 0.000002143 -0.000000200 0.000000606 30 6 0.000001620 -0.000000171 0.000000431 31 6 0.000002672 -0.000000287 0.000000726 32 1 -0.000001663 -0.000000164 -0.000000742 33 1 -0.000001851 -0.000000395 -0.000001012 34 1 -0.000001492 0.000000744 0.000000095 35 1 -0.000000708 0.000001417 0.000000962 36 1 0.000000350 -0.000000126 0.000000021 37 1 -0.000000114 -0.000000184 -0.000000205 38 1 0.000000713 -0.000000296 0.000000008 39 1 0.000001631 -0.000000345 0.000000297 40 1 0.000002536 -0.000000173 0.000000769 41 1 0.000001614 -0.000000127 0.000000477 42 1 -0.000000226 -0.000000633 -0.000000624 43 1 -0.000000664 -0.000000794 -0.000000916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000000888 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 0.000000011 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= 1.00D-11 DEPred=-2.29D-12 R=-4.37D+00 Trust test=-4.37D+00 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-2.55643852D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19255 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 -0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 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D63 -3.10149 0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 -0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07504 -0.00000 0.00000 -0.00003 -0.00003 -3.07507 D80 0.06710 -0.00000 0.00000 -0.00003 -0.00003 0.06707 D81 0.07815 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-0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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=-2.116904D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233485 5.334818 7.763217 2 9 0 -0.209881 7.357445 1.458847 3 9 0 3.035382 10.100013 4.839441 4 8 0 2.786684 5.893094 5.091417 5 1 0 1.841224 5.708165 5.039602 6 7 0 4.846991 6.242496 1.499958 7 7 0 4.806158 8.242557 2.548194 8 7 0 4.711676 7.233167 3.441761 9 7 0 1.918374 7.707936 8.768187 10 7 0 -0.159769 9.190524 15.909505 11 6 0 4.889049 7.595872 1.403997 12 6 0 4.725135 6.052926 2.797279 13 6 0 4.466993 7.506996 4.832558 14 6 0 2.978497 7.285977 5.179772 15 6 0 2.077011 8.054423 4.163792 16 6 0 1.283489 7.344920 3.263292 17 6 0 0.549883 8.050011 2.326601 18 6 0 0.525037 9.443450 2.307307 19 6 0 1.348607 10.127431 3.174046 20 6 0 2.124183 9.440046 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252299 7.097362 7.625953 23 6 0 1.777290 5.495467 9.377439 24 6 0 1.657976 6.836584 9.749518 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068353 6.441362 12.147557 27 6 0 0.700268 6.918350 13.391483 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732292 9.179791 12.523078 30 6 0 1.099833 8.692675 11.283598 31 6 0 0.149369 8.788417 14.867562 32 1 0 4.989777 8.118164 0.467342 33 1 0 4.646983 5.111132 3.311737 34 1 0 1.269199 6.266396 3.229063 35 1 0 -0.182945 9.937118 1.649701 36 1 0 2.643799 8.886338 6.628800 37 1 0 1.608251 4.622605 9.985546 38 1 0 1.201678 5.377078 12.017775 39 1 0 0.545636 6.235928 14.214078 40 1 0 0.599962 10.240738 12.676286 41 1 0 1.258129 9.368512 10.456548 42 1 0 4.749546 8.536207 5.018569 43 1 0 5.061620 6.838380 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331054 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325028 14.566544 11.557789 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822124 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170585 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054425 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803778 8.406158 7.283019 7.187345 27 C 6.044477 11.975348 9.418766 8.619476 8.515881 28 C 6.747294 12.183396 9.274122 9.108669 9.022126 29 C 6.300292 11.252815 8.073990 8.381676 8.323721 30 C 4.995343 10.001196 6.874162 7.001872 6.960204 31 C 8.169614 13.489639 10.517250 10.531444 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348769 34 H 4.728239 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835373 8.786186 7.124110 7.015236 39 H 6.728629 12.826711 10.440968 9.400148 9.280522 40 H 7.132650 11.610347 8.207752 9.011880 8.966821 41 H 4.947326 9.335848 5.936802 6.572643 6.563645 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033138 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434647 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594225 13.649164 18 C 5.438493 4.452883 4.868293 6.833473 13.621774 19 C 5.489442 3.987368 4.445072 6.121519 12.858651 20 C 4.917706 3.302698 3.456259 5.022378 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877873 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299957 10.457690 9.470567 3.707681 4.818551 27 C 12.611917 11.669995 10.732542 4.845833 3.498982 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127145 10.815411 10.104215 4.203850 3.501967 30 C 10.759377 9.499828 8.756139 2.822590 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242829 5.345090 5.871980 7.749686 14.279354 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686682 38 H 11.165202 10.529777 9.450564 4.062804 5.616180 39 H 13.422018 12.580599 11.592808 5.805942 3.478751 40 H 12.606883 11.147334 10.546474 4.840097 3.483368 41 H 10.142604 8.740615 8.105179 2.458455 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652162 4.681713 3.823938 2.389019 18 C 4.824324 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461008 10.047420 8.136065 7.274068 8.207305 27 C 12.716318 11.365987 9.369628 8.529811 9.398742 28 C 12.955046 11.788191 9.628092 8.811058 9.549138 29 C 11.975867 10.968649 8.711506 7.909243 8.541217 30 C 10.638028 9.598369 7.372891 6.539486 7.214837 31 C 14.323209 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075988 2.843494 3.317130 3.999215 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964419 6.560899 5.662737 6.774210 38 H 11.453036 9.893890 8.174728 7.318420 8.343825 39 H 13.594590 12.159154 10.247223 9.414888 10.327647 40 H 12.347310 11.495634 9.162496 8.401534 8.912025 41 H 9.913350 9.037569 6.737308 5.927984 6.480445 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516884 7.602629 7.966542 7.359498 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384471 26 C 8.932686 9.965327 10.302342 9.705130 8.691417 27 C 10.153933 11.123618 11.369511 10.729145 9.772011 28 C 10.391219 11.259809 11.335117 10.601962 9.725825 29 C 9.455909 10.260498 10.221275 9.417126 8.582262 30 C 8.134832 8.996847 9.025954 8.239250 7.335583 31 C 11.748574 12.569063 12.582932 11.830868 11.007345 32 H 4.706572 4.813954 5.007570 4.962008 4.780688 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973298 10.074138 10.549237 10.039869 8.983861 39 H 11.031501 12.025100 12.331254 11.733323 10.765463 40 H 9.872053 10.579119 10.399856 9.532359 8.788153 41 H 7.472517 8.266565 8.182492 7.322498 6.456855 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719848 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092270 4.153501 3.783455 2.471842 1.397876 31 C 8.775263 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753985 34 H 3.869497 4.581444 6.217316 6.556873 7.921770 35 H 5.999229 7.050548 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192242 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640085 3.394282 40 H 6.933624 6.173888 5.897974 4.612335 3.394989 41 H 4.460962 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434496 13.670145 13.854998 12.829420 11.508828 33 H 9.625374 10.974692 11.514453 10.804055 9.431876 34 H 8.922471 10.199191 10.576860 9.754735 8.413742 35 H 11.135127 12.155759 12.068022 10.938078 9.798272 36 H 6.238319 7.306447 7.293367 6.203426 4.908002 37 H 2.876397 4.206576 5.251153 5.289075 4.302197 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292288 9.440329 9.551289 8.536404 7.252274 43 H 7.806089 9.058920 9.422073 8.615463 7.289879 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961156 4.989875 3.570840 0.000000 35 H 13.271842 5.609245 7.027141 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506865 5.821173 37 H 6.581520 10.688773 7.349305 6.961829 10.046828 38 H 4.567918 12.460970 9.366747 8.833850 11.410877 39 H 2.664446 14.569351 11.702447 11.008862 13.118431 40 H 2.667201 13.146639 11.418669 10.270993 11.058513 41 H 4.585073 10.736518 8.980977 7.865099 8.942067 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590575 2.205558 0.000000 39 H 8.304422 4.648919 2.447808 0.000000 40 H 6.525623 6.310321 4.944784 4.290253 0.000000 41 H 4.099296 4.782056 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459099 10.369260 8.874971 43 H 3.380085 6.114650 7.755299 9.875831 9.147323 41 42 43 41 H 0.000000 42 H 6.515700 0.000000 43 H 6.775999 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9052026866 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 = 2822.8699850127 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1533. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 762 613. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3023. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2798 1286. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000543 -0.000000131 -0.000000322 2 9 -0.000001629 0.000001460 0.000000655 3 9 0.000000230 -0.000000043 0.000000041 4 8 -0.000001088 -0.000000000 -0.000000376 5 1 -0.000001150 0.000000340 -0.000000133 6 7 -0.000002022 -0.000000249 -0.000000922 7 7 -0.000001065 -0.000000350 -0.000000682 8 7 -0.000001098 -0.000000443 -0.000000761 9 7 0.000000561 -0.000000148 0.000000082 10 7 0.000003103 -0.000000311 0.000000864 11 6 -0.000001524 -0.000000236 -0.000000774 12 6 -0.000001686 -0.000000355 -0.000000925 13 6 -0.000000614 -0.000000519 -0.000000667 14 6 -0.000000578 -0.000000080 -0.000000251 15 6 -0.000000635 0.000000398 0.000000080 16 6 -0.000001141 0.000000731 0.000000208 17 6 -0.000001165 0.000001058 0.000000503 18 6 -0.000000688 0.000001118 0.000000693 19 6 -0.000000189 0.000000705 0.000000575 20 6 -0.000000196 0.000000390 0.000000225 21 6 -0.000000037 -0.000000117 -0.000000107 22 6 0.000000071 -0.000000102 -0.000000082 23 6 0.000000030 -0.000000158 -0.000000127 24 6 0.000000530 -0.000000176 0.000000053 25 6 0.000001107 -0.000000208 0.000000227 26 6 0.000001116 -0.000000264 0.000000167 27 6 0.000001636 -0.000000292 0.000000339 28 6 0.000002142 -0.000000262 0.000000545 29 6 0.000002126 -0.000000204 0.000000597 30 6 0.000001615 -0.000000179 0.000000443 31 6 0.000002674 -0.000000296 0.000000715 32 1 -0.000001663 -0.000000163 -0.000000744 33 1 -0.000001858 -0.000000392 -0.000001006 34 1 -0.000001493 0.000000745 0.000000095 35 1 -0.000000728 0.000001424 0.000000947 36 1 0.000000357 -0.000000126 0.000000019 37 1 -0.000000110 -0.000000191 -0.000000196 38 1 0.000000727 -0.000000300 0.000000006 39 1 0.000001637 -0.000000344 0.000000300 40 1 0.000002529 -0.000000180 0.000000767 41 1 0.000001601 -0.000000128 0.000000471 42 1 -0.000000221 -0.000000636 -0.000000623 43 1 -0.000000669 -0.000000789 -0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000040 RMS 0.000000011 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= -9.09D-12 DEPred=-2.12D-12 R= 4.30D+00 Trust test= 4.30D+00 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-2.31882165D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 -0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 -0.00000 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-3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97014 0.00000 0.00000 -0.00000 -0.00000 -1.97014 D48 1.19028 0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21914 0.00000 0.00000 -0.00000 -0.00000 2.21914 D50 -0.90362 0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D54 3.04243 0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 -0.00000 0.00000 -0.00000 -0.00000 0.04918 D56 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 -0.00000 -0.00000 -3.00153 D58 0.08644 -0.00000 0.00000 -0.00000 -0.00000 0.08644 D59 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 0.00000 0.00000 0.06371 D62 -3.13765 0.00000 0.00000 0.00000 0.00000 -3.13765 D63 -3.10149 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0.00003 0.07814 D82 -3.06293 0.00000 0.00000 0.00003 0.00003 -3.06290 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.907128D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233475 5.334818 7.763215 2 9 0 -0.209880 7.357457 1.458846 3 9 0 3.035391 10.100013 4.839443 4 8 0 2.786678 5.893094 5.091417 5 1 0 1.841218 5.708169 5.039601 6 7 0 4.846988 6.242490 1.499958 7 7 0 4.806162 8.242550 2.548195 8 7 0 4.711675 7.233160 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159767 9.190522 15.909507 11 6 0 4.889051 7.595866 1.403998 12 6 0 4.725130 6.052920 2.797279 13 6 0 4.466993 7.506990 4.832558 14 6 0 2.978496 7.285976 5.179772 15 6 0 2.077013 8.054426 4.163792 16 6 0 1.283489 7.344927 3.263291 17 6 0 0.549885 8.050020 2.326600 18 6 0 0.525045 9.443459 2.307307 19 6 0 1.348617 10.127437 3.174047 20 6 0 2.124190 9.440049 4.058440 21 6 0 2.626816 7.812876 6.505994 22 6 0 2.252296 7.097362 7.625952 23 6 0 1.777282 5.495467 9.377437 24 6 0 1.657973 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068381 6.441364 12.147564 27 6 0 0.700296 6.918351 13.391490 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732264 9.179788 12.523072 30 6 0 1.099805 8.692673 11.283591 31 6 0 0.149370 8.788416 14.867563 32 1 0 4.989783 8.118158 0.467343 33 1 0 4.646974 5.111126 3.311737 34 1 0 1.269195 6.266403 3.229062 35 1 0 -0.182936 9.937130 1.649701 36 1 0 2.643804 8.886338 6.628801 37 1 0 1.608239 4.622606 9.985544 38 1 0 1.201729 5.377083 12.017787 39 1 0 0.545686 6.235931 14.214091 40 1 0 0.599913 10.240734 12.676274 41 1 0 1.258078 9.368508 10.456536 42 1 0 4.749550 8.536200 5.018570 43 1 0 5.061617 6.838372 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847094 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325027 14.566545 11.557791 11.686986 11.588166 11 C 7.252866 5.104797 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514424 6.054426 4.884879 4.846670 25 C 3.984066 9.734892 7.056298 6.340606 6.278204 26 C 4.669519 10.803790 8.406157 7.283019 7.187350 27 C 6.044476 11.975359 9.418766 8.619476 8.515885 28 C 6.747293 12.183397 9.274124 9.108668 9.022126 29 C 6.300291 11.252805 8.073993 8.381675 8.323717 30 C 4.995343 10.001185 6.874165 7.001872 6.960200 31 C 8.169614 13.489640 10.517252 10.531444 10.437390 32 H 8.280940 5.347732 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378089 10.835394 8.786183 7.124109 7.015244 39 H 6.728628 12.826729 10.440967 9.400147 9.280529 40 H 7.132649 11.610329 8.207757 9.011880 8.966815 41 H 4.947326 9.335826 5.936807 6.572642 6.563637 42 H 4.910454 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177074 2.852587 4.620137 12.010650 16 C 4.125922 3.704905 3.434648 5.553263 12.861414 17 C 4.734511 4.266388 4.385355 6.594225 13.649165 18 C 5.438493 4.452884 4.868293 6.833473 13.621776 19 C 5.489443 3.987368 4.445072 6.121519 12.858653 20 C 4.917707 3.302698 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378389 2.432346 5.372533 26 C 11.299953 10.457685 9.470561 3.707680 4.818551 27 C 12.611914 11.669991 10.732538 4.845833 3.498982 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127148 10.815416 10.104220 4.203851 3.501967 30 C 10.759380 9.499834 8.756145 2.822591 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242830 5.345091 5.871980 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686679 38 H 11.165194 10.529768 9.450553 4.062802 5.616180 39 H 13.422012 12.580593 11.592800 5.805941 3.478751 40 H 12.606889 11.147343 10.546483 4.840098 3.483368 41 H 10.142611 8.740626 8.105190 2.458457 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652162 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020493 6.142932 7.002075 26 C 11.461004 10.047414 8.136058 7.274066 8.207309 27 C 12.716315 11.365983 9.369622 8.529810 9.398746 28 C 12.955046 11.788191 9.628093 8.811059 9.549138 29 C 11.975871 10.968652 8.711512 7.909244 8.541214 30 C 10.638033 9.598373 7.372898 6.539487 7.214834 31 C 14.323209 13.195161 10.999329 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656445 7.964418 6.560900 5.662737 6.774210 38 H 11.453028 9.893880 8.174715 7.318417 8.343831 39 H 13.594585 12.159146 10.247214 9.414886 10.327652 40 H 12.347317 11.495640 9.162507 8.401536 8.912021 41 H 9.913358 9.037577 6.737322 5.927986 6.480439 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384472 26 C 8.932693 9.965337 10.302351 9.705136 8.691420 27 C 10.153940 11.123627 11.369520 10.729151 9.772014 28 C 10.391220 11.259809 11.335119 10.601963 9.725826 29 C 9.455903 10.260491 10.221268 9.417122 8.582261 30 C 8.134825 8.996838 9.025946 8.239245 7.335581 31 C 11.748575 12.569064 12.582934 11.830870 11.007347 32 H 4.706573 4.813956 5.007572 4.962009 4.780690 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761681 7.655359 38 H 8.973310 10.074154 10.549252 10.039879 8.983865 39 H 11.031511 12.025114 12.331268 11.733332 10.765468 40 H 9.872043 10.579106 10.399843 9.532351 8.788151 41 H 7.472503 8.266547 8.182474 7.322487 6.456850 42 H 4.063707 5.012011 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719848 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454688 5.534327 4.955936 3.747019 2.414340 30 C 5.092272 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753983 34 H 3.869497 4.581444 6.217316 6.556874 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894423 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192239 4.832314 2.704944 2.735572 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933627 6.173889 5.897972 4.612335 3.394989 41 H 4.460966 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434493 13.670143 13.854999 12.829424 11.508833 33 H 9.625368 10.974687 11.514451 10.804058 9.431880 34 H 8.922479 10.199198 10.576860 9.754729 8.413734 35 H 11.135138 12.155769 12.068023 10.938069 9.798262 36 H 6.238318 7.306446 7.293368 6.203429 4.908005 37 H 2.876397 4.206575 5.251151 5.289072 4.302194 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292280 9.440322 9.551290 8.536413 7.252283 43 H 7.806078 9.058911 9.422072 8.615471 7.289888 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989876 3.570839 0.000000 35 H 13.271844 5.609247 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821173 37 H 6.581518 10.688773 7.349304 6.961829 10.046828 38 H 4.567918 12.460963 9.366736 8.833863 11.410895 39 H 2.664446 14.569347 11.702439 11.008872 13.118447 40 H 2.667201 13.146646 11.418675 10.270982 11.058496 41 H 4.585073 10.736525 8.980984 7.865085 8.942046 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590571 2.205560 0.000000 39 H 8.304420 4.648919 2.447808 0.000000 40 H 6.525627 6.310318 4.944784 4.290253 0.000000 41 H 4.099302 4.782053 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459083 10.369249 8.874985 43 H 3.380085 6.114650 7.755280 9.875816 9.147338 41 42 43 41 H 0.000000 42 H 6.515718 0.000000 43 H 6.776018 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051889710 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 = 2822.8699712975 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000024 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2088 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2962 851. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 Conv=0.34D-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 -0.000000477 -0.000000123 -0.000000267 2 9 -0.000001638 0.000001446 0.000000645 3 9 0.000000267 -0.000000036 0.000000070 4 8 -0.000001084 0.000000024 -0.000000390 5 1 -0.000001173 0.000000328 -0.000000139 6 7 -0.000001969 -0.000000234 -0.000000936 7 7 -0.000000990 -0.000000359 -0.000000670 8 7 -0.000001119 -0.000000418 -0.000000779 9 7 0.000000580 -0.000000139 0.000000085 10 7 0.000003107 -0.000000318 0.000000850 11 6 -0.000001613 -0.000000249 -0.000000780 12 6 -0.000001688 -0.000000360 -0.000000912 13 6 -0.000000629 -0.000000516 -0.000000669 14 6 -0.000000609 -0.000000047 -0.000000286 15 6 -0.000000624 0.000000327 0.000000082 16 6 -0.000001106 0.000000741 0.000000235 17 6 -0.000001144 0.000001130 0.000000529 18 6 -0.000000701 0.000001092 0.000000693 19 6 -0.000000249 0.000000741 0.000000506 20 6 -0.000000201 0.000000326 0.000000243 21 6 -0.000000044 -0.000000096 -0.000000105 22 6 0.000000011 -0.000000128 -0.000000085 23 6 -0.000000017 -0.000000182 -0.000000159 24 6 0.000000588 -0.000000174 0.000000054 25 6 0.000001095 -0.000000206 0.000000219 26 6 0.000001109 -0.000000274 0.000000179 27 6 0.000001619 -0.000000302 0.000000334 28 6 0.000002140 -0.000000265 0.000000557 29 6 0.000002142 -0.000000198 0.000000604 30 6 0.000001620 -0.000000171 0.000000431 31 6 0.000002671 -0.000000286 0.000000730 32 1 -0.000001663 -0.000000164 -0.000000742 33 1 -0.000001852 -0.000000395 -0.000001012 34 1 -0.000001492 0.000000744 0.000000095 35 1 -0.000000708 0.000001417 0.000000962 36 1 0.000000350 -0.000000126 0.000000021 37 1 -0.000000114 -0.000000184 -0.000000205 38 1 0.000000713 -0.000000296 0.000000008 39 1 0.000001631 -0.000000345 0.000000297 40 1 0.000002536 -0.000000172 0.000000769 41 1 0.000001613 -0.000000127 0.000000477 42 1 -0.000000226 -0.000000633 -0.000000624 43 1 -0.000000664 -0.000000793 -0.000000916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000000888 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 0.000000010 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= 2.27D-11 DEPred=-1.91D-12 R=-1.19D+01 Trust test=-1.19D+01 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-2.15744683D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19255 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 -0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 0.00000 0.00000 -2.93628 D33 -2.99295 -0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 -0.00000 0.00000 0.00000 0.00000 -0.89023 D37 -2.98596 0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 -0.00000 0.00000 -0.00000 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-3.10149 0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07504 -0.00000 0.00000 -0.00003 -0.00003 -3.07507 D80 0.06710 -0.00000 0.00000 -0.00003 -0.00003 0.06707 D81 0.07814 -0.00000 0.00000 -0.00003 -0.00003 0.07812 D82 -3.06290 -0.00000 0.00000 -0.00003 -0.00003 -3.06293 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.782020D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233484 5.334818 7.763217 2 9 0 -0.209881 7.357445 1.458847 3 9 0 3.035382 10.100013 4.839441 4 8 0 2.786684 5.893094 5.091417 5 1 0 1.841224 5.708166 5.039602 6 7 0 4.846991 6.242496 1.499958 7 7 0 4.806159 8.242557 2.548194 8 7 0 4.711676 7.233167 3.441761 9 7 0 1.918374 7.707936 8.768187 10 7 0 -0.159769 9.190524 15.909505 11 6 0 4.889049 7.595872 1.403997 12 6 0 4.725135 6.052926 2.797279 13 6 0 4.466993 7.506996 4.832558 14 6 0 2.978497 7.285977 5.179772 15 6 0 2.077011 8.054423 4.163792 16 6 0 1.283489 7.344920 3.263292 17 6 0 0.549883 8.050011 2.326601 18 6 0 0.525038 9.443450 2.307307 19 6 0 1.348608 10.127431 3.174046 20 6 0 2.124183 9.440046 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252299 7.097362 7.625953 23 6 0 1.777289 5.495467 9.377439 24 6 0 1.657976 6.836584 9.749518 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068354 6.441362 12.147558 27 6 0 0.700269 6.918350 13.391483 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732291 9.179790 12.523078 30 6 0 1.099832 8.692675 11.283598 31 6 0 0.149369 8.788417 14.867562 32 1 0 4.989777 8.118164 0.467342 33 1 0 4.646983 5.111132 3.311737 34 1 0 1.269199 6.266396 3.229063 35 1 0 -0.182945 9.937118 1.649701 36 1 0 2.643800 8.886338 6.628800 37 1 0 1.608251 4.622605 9.985546 38 1 0 1.201680 5.377078 12.017775 39 1 0 0.545637 6.235928 14.214079 40 1 0 0.599961 10.240738 12.676285 41 1 0 1.258127 9.368512 10.456548 42 1 0 4.749546 8.536207 5.018569 43 1 0 5.061620 6.838380 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331054 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325028 14.566544 11.557789 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170585 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054425 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803778 8.406158 7.283019 7.187345 27 C 6.044477 11.975349 9.418766 8.619476 8.515881 28 C 6.747294 12.183396 9.274122 9.108669 9.022126 29 C 6.300292 11.252815 8.073990 8.381676 8.323721 30 C 4.995343 10.001195 6.874162 7.001872 6.960204 31 C 8.169614 13.489639 10.517250 10.531444 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348769 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835373 8.786186 7.124110 7.015236 39 H 6.728629 12.826712 10.440968 9.400148 9.280522 40 H 7.132650 11.610346 8.207753 9.011880 8.966821 41 H 4.947326 9.335848 5.936802 6.572643 6.563645 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033138 0.000000 10 N 15.536846 14.285788 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434647 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594225 13.649163 18 C 5.438493 4.452883 4.868293 6.833473 13.621774 19 C 5.489442 3.987368 4.445072 6.121519 12.858651 20 C 4.917706 3.302698 3.456259 5.022378 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877873 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299957 10.457690 9.470567 3.707681 4.818551 27 C 12.611917 11.669995 10.732542 4.845833 3.498982 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127145 10.815411 10.104215 4.203850 3.501967 30 C 10.759377 9.499828 8.756140 2.822590 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313437 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242829 5.345090 5.871980 7.749686 14.279354 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686682 38 H 11.165201 10.529777 9.450564 4.062804 5.616180 39 H 13.422018 12.580599 11.592808 5.805942 3.478751 40 H 12.606883 11.147334 10.546475 4.840097 3.483368 41 H 10.142604 8.740616 8.105179 2.458455 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652162 4.681713 3.823938 2.389019 18 C 4.824324 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461008 10.047420 8.136064 7.274068 8.207305 27 C 12.716318 11.365987 9.369627 8.529811 9.398742 28 C 12.955046 11.788191 9.628093 8.811058 9.549138 29 C 11.975867 10.968649 8.711506 7.909243 8.541217 30 C 10.638028 9.598370 7.372891 6.539486 7.214837 31 C 14.323209 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075988 2.843494 3.317129 3.999215 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964419 6.560900 5.662737 6.774210 38 H 11.453036 9.893890 8.174727 7.318420 8.343826 39 H 13.594590 12.159153 10.247223 9.414888 10.327647 40 H 12.347311 11.495634 9.162497 8.401534 8.912025 41 H 9.913351 9.037569 6.737308 5.927984 6.480445 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516884 7.602629 7.966542 7.359498 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384471 26 C 8.932686 9.965328 10.302342 9.705130 8.691417 27 C 10.153934 11.123618 11.369511 10.729145 9.772011 28 C 10.391219 11.259809 11.335117 10.601962 9.725825 29 C 9.455909 10.260498 10.221274 9.417126 8.582262 30 C 8.134831 8.996847 9.025954 8.239250 7.335583 31 C 11.748574 12.569063 12.582932 11.830868 11.007345 32 H 4.706572 4.813954 5.007570 4.962008 4.780688 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973298 10.074138 10.549237 10.039869 8.983861 39 H 11.031502 12.025101 12.331254 11.733323 10.765464 40 H 9.872052 10.579119 10.399855 9.532358 8.788153 41 H 7.472516 8.266565 8.182491 7.322498 6.456854 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719848 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092270 4.153501 3.783455 2.471842 1.397876 31 C 8.775263 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753985 34 H 3.869497 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126266 8.866190 9.894421 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192242 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640085 3.394282 40 H 6.933624 6.173888 5.897974 4.612335 3.394989 41 H 4.460962 3.762813 4.053946 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434495 13.670145 13.854998 12.829420 11.508829 33 H 9.625374 10.974692 11.514453 10.804055 9.431876 34 H 8.922472 10.199191 10.576860 9.754735 8.413741 35 H 11.135127 12.155759 12.068021 10.938077 9.798271 36 H 6.238319 7.306447 7.293367 6.203426 4.908002 37 H 2.876397 4.206576 5.251153 5.289075 4.302197 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292288 9.440329 9.551289 8.536404 7.252274 43 H 7.806088 9.058920 9.422073 8.615463 7.289879 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961156 4.989875 3.570840 0.000000 35 H 13.271842 5.609245 7.027141 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506865 5.821173 37 H 6.581520 10.688773 7.349305 6.961829 10.046827 38 H 4.567918 12.460969 9.366747 8.833850 11.410877 39 H 2.664446 14.569351 11.702447 11.008862 13.118431 40 H 2.667201 13.146639 11.418670 10.270992 11.058512 41 H 4.585073 10.736518 8.980977 7.865099 8.942067 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590574 2.205558 0.000000 39 H 8.304422 4.648919 2.447808 0.000000 40 H 6.525623 6.310321 4.944784 4.290253 0.000000 41 H 4.099297 4.782056 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459098 10.369259 8.874971 43 H 3.380085 6.114650 7.755299 9.875830 9.147323 41 42 43 41 H 0.000000 42 H 6.515701 0.000000 43 H 6.775999 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9052030831 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 = 2822.8699854093 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000023 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1691 219. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3230 1777. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 Conv=0.35D-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 -0.000000540 -0.000000131 -0.000000319 2 9 -0.000001629 0.000001460 0.000000654 3 9 0.000000230 -0.000000043 0.000000042 4 8 -0.000001087 0.000000001 -0.000000377 5 1 -0.000001151 0.000000340 -0.000000133 6 7 -0.000002018 -0.000000249 -0.000000923 7 7 -0.000001063 -0.000000350 -0.000000681 8 7 -0.000001098 -0.000000442 -0.000000762 9 7 0.000000562 -0.000000147 0.000000083 10 7 0.000003103 -0.000000311 0.000000864 11 6 -0.000001529 -0.000000237 -0.000000774 12 6 -0.000001688 -0.000000354 -0.000000925 13 6 -0.000000614 -0.000000519 -0.000000667 14 6 -0.000000580 -0.000000078 -0.000000252 15 6 -0.000000634 0.000000396 0.000000080 16 6 -0.000001139 0.000000731 0.000000209 17 6 -0.000001165 0.000001060 0.000000504 18 6 -0.000000689 0.000001118 0.000000693 19 6 -0.000000190 0.000000707 0.000000574 20 6 -0.000000194 0.000000389 0.000000226 21 6 -0.000000037 -0.000000116 -0.000000106 22 6 0.000000068 -0.000000104 -0.000000083 23 6 0.000000028 -0.000000158 -0.000000128 24 6 0.000000532 -0.000000176 0.000000053 25 6 0.000001107 -0.000000208 0.000000226 26 6 0.000001116 -0.000000264 0.000000168 27 6 0.000001635 -0.000000291 0.000000339 28 6 0.000002142 -0.000000261 0.000000545 29 6 0.000002127 -0.000000205 0.000000599 30 6 0.000001615 -0.000000178 0.000000444 31 6 0.000002675 -0.000000296 0.000000713 32 1 -0.000001663 -0.000000163 -0.000000744 33 1 -0.000001858 -0.000000392 -0.000001007 34 1 -0.000001493 0.000000745 0.000000095 35 1 -0.000000727 0.000001424 0.000000948 36 1 0.000000356 -0.000000126 0.000000019 37 1 -0.000000110 -0.000000191 -0.000000197 38 1 0.000000727 -0.000000300 0.000000006 39 1 0.000001637 -0.000000344 0.000000299 40 1 0.000002529 -0.000000180 0.000000767 41 1 0.000001601 -0.000000128 0.000000471 42 1 -0.000000222 -0.000000636 -0.000000623 43 1 -0.000000669 -0.000000789 -0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000888 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 0.000000010 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= -1.36D-11 DEPred=-1.78D-12 R= 7.66D+00 Trust test= 7.66D+00 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.97012052D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10601 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00376 D9 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 0.00000 0.00000 0.00000 0.00000 -0.01234 D11 3.13179 0.00000 0.00000 0.00000 0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 -0.00000 0.00000 -0.00000 -0.00000 -3.03366 D14 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02373 0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 0.00000 0.00000 0.00000 0.00000 -0.12026 D20 1.74902 0.00000 0.00000 0.00000 0.00000 1.74902 D21 -0.35856 -0.00000 0.00000 0.00000 0.00000 -0.35856 D22 -2.45076 -0.00000 0.00000 0.00000 0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97014 0.00000 0.00000 -0.00000 -0.00000 -1.97014 D48 1.19028 0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21914 0.00000 0.00000 -0.00000 -0.00000 2.21914 D50 -0.90362 0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D54 3.04243 0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 -0.00000 0.00000 -0.00000 -0.00000 0.04918 D56 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 -0.00000 -0.00000 -3.00153 D58 0.08644 -0.00000 0.00000 -0.00000 -0.00000 0.08644 D59 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 0.00000 0.00000 0.06371 D62 -3.13765 0.00000 0.00000 0.00000 0.00000 -3.13765 D63 -3.10149 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0.00003 0.07814 D82 -3.06293 0.00000 0.00000 0.00002 0.00002 -3.06290 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.617990D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233476 5.334818 7.763215 2 9 0 -0.209881 7.357457 1.458846 3 9 0 3.035390 10.100013 4.839443 4 8 0 2.786678 5.893094 5.091417 5 1 0 1.841218 5.708168 5.039601 6 7 0 4.846988 6.242490 1.499958 7 7 0 4.806162 8.242551 2.548195 8 7 0 4.711675 7.233161 3.441762 9 7 0 1.918374 7.707937 8.768186 10 7 0 -0.159767 9.190522 15.909507 11 6 0 4.889051 7.595867 1.403998 12 6 0 4.725130 6.052920 2.797279 13 6 0 4.466993 7.506990 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077013 8.054426 4.163792 16 6 0 1.283489 7.344926 3.263291 17 6 0 0.549885 8.050019 2.326601 18 6 0 0.525045 9.443459 2.307307 19 6 0 1.348617 10.127436 3.174047 20 6 0 2.124190 9.440049 4.058440 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252296 7.097362 7.625952 23 6 0 1.777283 5.495467 9.377437 24 6 0 1.657973 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068379 6.441364 12.147564 27 6 0 0.700295 6.918351 13.391490 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732266 9.179788 12.523072 30 6 0 1.099806 8.692673 11.283591 31 6 0 0.149370 8.788416 14.867563 32 1 0 4.989782 8.118158 0.467343 33 1 0 4.646975 5.111126 3.311737 34 1 0 1.269195 6.266402 3.229062 35 1 0 -0.182936 9.937130 1.649701 36 1 0 2.643803 8.886338 6.628801 37 1 0 1.608239 4.622606 9.985544 38 1 0 1.201727 5.377082 12.017786 39 1 0 0.545684 6.235931 14.214091 40 1 0 0.599915 10.240734 12.676275 41 1 0 1.258081 9.368508 10.456537 42 1 0 4.749549 8.536200 5.018570 43 1 0 5.061618 6.838372 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847094 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325027 14.566545 11.557791 11.686986 11.588166 11 C 7.252866 5.104797 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054426 4.884879 4.846670 25 C 3.984066 9.734892 7.056298 6.340606 6.278204 26 C 4.669519 10.803789 8.406157 7.283019 7.187350 27 C 6.044476 11.975359 9.418766 8.619476 8.515885 28 C 6.747293 12.183397 9.274124 9.108668 9.022126 29 C 6.300291 11.252805 8.073993 8.381675 8.323717 30 C 4.995343 10.001185 6.874165 7.001872 6.960200 31 C 8.169614 13.489640 10.517252 10.531444 10.437390 32 H 8.280940 5.347732 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378089 10.835393 8.786183 7.124109 7.015243 39 H 6.728628 12.826728 10.440967 9.400147 9.280528 40 H 7.132649 11.610330 8.207757 9.011880 8.966815 41 H 4.947326 9.335827 5.936807 6.572642 6.563637 42 H 4.910454 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177074 2.852587 4.620137 12.010650 16 C 4.125922 3.704905 3.434648 5.553263 12.861414 17 C 4.734511 4.266388 4.385355 6.594225 13.649165 18 C 5.438493 4.452884 4.868293 6.833473 13.621775 19 C 5.489443 3.987368 4.445072 6.121519 12.858653 20 C 4.917707 3.302698 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019270 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299953 10.457685 9.470562 3.707680 4.818551 27 C 12.611914 11.669991 10.732538 4.845833 3.498982 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127148 10.815416 10.104220 4.203851 3.501967 30 C 10.759380 9.499834 8.756145 2.822591 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242830 5.345091 5.871980 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686679 38 H 11.165194 10.529768 9.450554 4.062803 5.616180 39 H 13.422013 12.580593 11.592800 5.805941 3.478751 40 H 12.606888 11.147343 10.546483 4.840098 3.483368 41 H 10.142610 8.740625 8.105189 2.458457 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652162 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020493 6.142932 7.002075 26 C 11.461004 10.047415 8.136058 7.274067 8.207309 27 C 12.716315 11.365983 9.369622 8.529810 9.398745 28 C 12.955046 11.788191 9.628093 8.811059 9.549138 29 C 11.975871 10.968652 8.711512 7.909244 8.541215 30 C 10.638032 9.598373 7.372898 6.539487 7.214834 31 C 14.323209 13.195161 10.999329 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656445 7.964418 6.560900 5.662737 6.774210 38 H 11.453029 9.893881 8.174715 7.318417 8.343831 39 H 13.594585 12.159147 10.247214 9.414887 10.327651 40 H 12.347317 11.495640 9.162507 8.401536 8.912021 41 H 9.913358 9.037576 6.737321 5.927986 6.480439 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384471 26 C 8.932693 9.965336 10.302351 9.705136 8.691420 27 C 10.153939 11.123627 11.369520 10.729151 9.772014 28 C 10.391220 11.259809 11.335119 10.601963 9.725826 29 C 9.455904 10.260491 10.221268 9.417123 8.582261 30 C 8.134825 8.996839 9.025946 8.239245 7.335581 31 C 11.748574 12.569064 12.582934 11.830869 11.007347 32 H 4.706573 4.813956 5.007572 4.962009 4.780689 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761681 7.655359 38 H 8.973309 10.074154 10.549252 10.039878 8.983865 39 H 11.031511 12.025114 12.331267 11.733332 10.765468 40 H 9.872043 10.579106 10.399843 9.532351 8.788151 41 H 7.472504 8.266548 8.182475 7.322487 6.456850 42 H 4.063707 5.012011 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719848 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454688 5.534327 4.955936 3.747019 2.414340 30 C 5.092272 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753984 34 H 3.869497 4.581444 6.217316 6.556873 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192239 4.832314 2.704944 2.735572 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933627 6.173889 5.897972 4.612335 3.394989 41 H 4.460965 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434493 13.670143 13.854999 12.829424 11.508832 33 H 9.625368 10.974687 11.514452 10.804058 9.431880 34 H 8.922478 10.199197 10.576860 9.754729 8.413735 35 H 11.135138 12.155769 12.068023 10.938069 9.798262 36 H 6.238318 7.306446 7.293368 6.203429 4.908005 37 H 2.876397 4.206575 5.251151 5.289072 4.302194 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292280 9.440323 9.551290 8.536412 7.252283 43 H 7.806078 9.058912 9.422072 8.615471 7.289888 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989876 3.570839 0.000000 35 H 13.271843 5.609247 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821173 37 H 6.581518 10.688773 7.349304 6.961829 10.046828 38 H 4.567918 12.460963 9.366737 8.833862 11.410894 39 H 2.664446 14.569347 11.702439 11.008872 13.118447 40 H 2.667201 13.146645 11.418675 10.270982 11.058497 41 H 4.585073 10.736525 8.980984 7.865086 8.942047 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590571 2.205560 0.000000 39 H 8.304420 4.648919 2.447808 0.000000 40 H 6.525627 6.310318 4.944784 4.290253 0.000000 41 H 4.099302 4.782053 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459084 10.369249 8.874984 43 H 3.380085 6.114650 7.755281 9.875817 9.147337 41 42 43 41 H 0.000000 42 H 6.515718 0.000000 43 H 6.776017 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051908504 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 = 2822.8699731769 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000022 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1404. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2962 851. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1404. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2445 2420. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000480 -0.000000123 -0.000000269 2 9 -0.000001638 0.000001446 0.000000646 3 9 0.000000266 -0.000000036 0.000000069 4 8 -0.000001084 0.000000023 -0.000000389 5 1 -0.000001172 0.000000329 -0.000000138 6 7 -0.000001973 -0.000000234 -0.000000935 7 7 -0.000000992 -0.000000358 -0.000000671 8 7 -0.000001120 -0.000000420 -0.000000779 9 7 0.000000579 -0.000000140 0.000000085 10 7 0.000003107 -0.000000318 0.000000850 11 6 -0.000001609 -0.000000248 -0.000000780 12 6 -0.000001686 -0.000000361 -0.000000911 13 6 -0.000000628 -0.000000517 -0.000000669 14 6 -0.000000608 -0.000000048 -0.000000285 15 6 -0.000000625 0.000000330 0.000000082 16 6 -0.000001107 0.000000741 0.000000234 17 6 -0.000001145 0.000001127 0.000000529 18 6 -0.000000701 0.000001093 0.000000693 19 6 -0.000000247 0.000000740 0.000000508 20 6 -0.000000201 0.000000329 0.000000243 21 6 -0.000000043 -0.000000097 -0.000000105 22 6 0.000000013 -0.000000127 -0.000000085 23 6 -0.000000016 -0.000000181 -0.000000157 24 6 0.000000586 -0.000000175 0.000000054 25 6 0.000001096 -0.000000206 0.000000219 26 6 0.000001110 -0.000000273 0.000000178 27 6 0.000001620 -0.000000304 0.000000334 28 6 0.000002140 -0.000000265 0.000000557 29 6 0.000002142 -0.000000198 0.000000602 30 6 0.000001620 -0.000000172 0.000000431 31 6 0.000002670 -0.000000285 0.000000731 32 1 -0.000001663 -0.000000164 -0.000000742 33 1 -0.000001852 -0.000000395 -0.000001012 34 1 -0.000001492 0.000000744 0.000000095 35 1 -0.000000709 0.000001418 0.000000961 36 1 0.000000350 -0.000000126 0.000000021 37 1 -0.000000114 -0.000000184 -0.000000205 38 1 0.000000714 -0.000000296 0.000000008 39 1 0.000001631 -0.000000345 0.000000297 40 1 0.000002535 -0.000000173 0.000000769 41 1 0.000001613 -0.000000127 0.000000477 42 1 -0.000000226 -0.000000633 -0.000000624 43 1 -0.000000664 -0.000000793 -0.000000917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000035 RMS 0.000000010 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= 2.23D-11 DEPred=-1.62D-12 R=-1.38D+01 Trust test=-1.38D+01 RLast= 4.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.82852591D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19255 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10601 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 0.00000 0.00000 -2.93628 D33 -2.99295 -0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 -0.00000 0.00000 0.00000 0.00000 -0.89023 D37 -2.98596 0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 -0.00000 0.00000 -0.00000 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-3.10149 0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07504 -0.00000 0.00000 -0.00002 -0.00002 -3.07507 D80 0.06710 -0.00000 0.00000 -0.00002 -0.00002 0.06707 D81 0.07814 -0.00000 0.00000 -0.00002 -0.00002 0.07812 D82 -3.06290 -0.00000 0.00000 -0.00002 -0.00002 -3.06293 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.507321D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233484 5.334818 7.763217 2 9 0 -0.209881 7.357446 1.458847 3 9 0 3.035382 10.100013 4.839441 4 8 0 2.786683 5.893094 5.091417 5 1 0 1.841224 5.708166 5.039602 6 7 0 4.846991 6.242495 1.499958 7 7 0 4.806159 8.242556 2.548194 8 7 0 4.711676 7.233166 3.441761 9 7 0 1.918374 7.707936 8.768187 10 7 0 -0.159769 9.190524 15.909505 11 6 0 4.889049 7.595872 1.403997 12 6 0 4.725135 6.052926 2.797279 13 6 0 4.466993 7.506996 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077011 8.054423 4.163792 16 6 0 1.283489 7.344921 3.263292 17 6 0 0.549883 8.050011 2.326601 18 6 0 0.525038 9.443450 2.307307 19 6 0 1.348608 10.127431 3.174046 20 6 0 2.124184 9.440046 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252299 7.097362 7.625953 23 6 0 1.777289 5.495467 9.377439 24 6 0 1.657976 6.836584 9.749517 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068355 6.441362 12.147558 27 6 0 0.700270 6.918350 13.391483 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732290 9.179790 12.523078 30 6 0 1.099832 8.692675 11.283598 31 6 0 0.149369 8.788417 14.867562 32 1 0 4.989778 8.118164 0.467342 33 1 0 4.646983 5.111132 3.311737 34 1 0 1.269198 6.266397 3.229063 35 1 0 -0.182945 9.937119 1.649701 36 1 0 2.643800 8.886338 6.628800 37 1 0 1.608250 4.622605 9.985546 38 1 0 1.201681 5.377078 12.017776 39 1 0 0.545639 6.235928 14.214079 40 1 0 0.599959 10.240738 12.676285 41 1 0 1.258125 9.368511 10.456547 42 1 0 4.749546 8.536207 5.018569 43 1 0 5.061620 6.838380 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331054 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325028 14.566544 11.557789 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054425 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803778 8.406158 7.283019 7.187346 27 C 6.044477 11.975349 9.418766 8.619476 8.515882 28 C 6.747294 12.183396 9.274122 9.108669 9.022126 29 C 6.300292 11.252814 8.073990 8.381676 8.323720 30 C 4.995343 10.001195 6.874162 7.001872 6.960204 31 C 8.169614 13.489639 10.517250 10.531444 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348769 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835374 8.786185 7.124110 7.015236 39 H 6.728629 12.826712 10.440968 9.400148 9.280523 40 H 7.132650 11.610345 8.207753 9.011880 8.966821 41 H 4.947326 9.335847 5.936802 6.572643 6.563645 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033138 0.000000 10 N 15.536846 14.285788 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434648 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594225 13.649163 18 C 5.438493 4.452883 4.868293 6.833473 13.621774 19 C 5.489443 3.987368 4.445072 6.121519 12.858651 20 C 4.917706 3.302698 3.456259 5.022378 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877873 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299957 10.457689 9.470567 3.707680 4.818551 27 C 12.611917 11.669995 10.732542 4.845833 3.498982 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127145 10.815411 10.104216 4.203850 3.501967 30 C 10.759377 9.499829 8.756140 2.822590 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313437 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242829 5.345090 5.871980 7.749686 14.279354 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686682 38 H 11.165201 10.529777 9.450563 4.062804 5.616180 39 H 13.422018 12.580599 11.592808 5.805942 3.478751 40 H 12.606883 11.147335 10.546475 4.840097 3.483368 41 H 10.142605 8.740616 8.105180 2.458455 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652162 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461008 10.047419 8.136064 7.274068 8.207306 27 C 12.716318 11.365987 9.369627 8.529811 9.398742 28 C 12.955046 11.788191 9.628093 8.811058 9.549138 29 C 11.975867 10.968649 8.711507 7.909243 8.541217 30 C 10.638029 9.598370 7.372891 6.539486 7.214837 31 C 14.323209 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075988 2.843494 3.317129 3.999215 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964419 6.560900 5.662737 6.774210 38 H 11.453036 9.893890 8.174727 7.318419 8.343826 39 H 13.594590 12.159153 10.247223 9.414888 10.327647 40 H 12.347311 11.495634 9.162497 8.401534 8.912025 41 H 9.913351 9.037569 6.737309 5.927984 6.480445 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516883 7.602629 7.966542 7.359498 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384471 26 C 8.932686 9.965328 10.302342 9.705130 8.691417 27 C 10.153934 11.123619 11.369512 10.729145 9.772011 28 C 10.391219 11.259808 11.335117 10.601962 9.725825 29 C 9.455909 10.260498 10.221274 9.417126 8.582262 30 C 8.134831 8.996846 9.025954 8.239250 7.335583 31 C 11.748574 12.569063 12.582932 11.830868 11.007345 32 H 4.706572 4.813954 5.007570 4.962008 4.780688 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973298 10.074139 10.549238 10.039870 8.983861 39 H 11.031502 12.025101 12.331255 11.733323 10.765464 40 H 9.872052 10.579118 10.399855 9.532358 8.788153 41 H 7.472516 8.266564 8.182490 7.322497 6.456854 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719848 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092271 4.153501 3.783455 2.471842 1.397876 31 C 8.775263 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753985 34 H 3.869497 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126266 8.866190 9.894421 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192242 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640085 3.394282 40 H 6.933624 6.173888 5.897974 4.612335 3.394989 41 H 4.460962 3.762814 4.053946 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434495 13.670145 13.854998 12.829420 11.508829 33 H 9.625374 10.974692 11.514453 10.804055 9.431877 34 H 8.922472 10.199192 10.576860 9.754735 8.413741 35 H 11.135128 12.155759 12.068021 10.938077 9.798271 36 H 6.238319 7.306447 7.293367 6.203426 4.908002 37 H 2.876397 4.206576 5.251153 5.289075 4.302196 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292287 9.440329 9.551289 8.536405 7.252275 43 H 7.806088 9.058920 9.422073 8.615463 7.289879 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961156 4.989875 3.570840 0.000000 35 H 13.271842 5.609245 7.027141 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506865 5.821173 37 H 6.581520 10.688773 7.349305 6.961829 10.046827 38 H 4.567918 12.460969 9.366746 8.833851 11.410878 39 H 2.664446 14.569351 11.702447 11.008862 13.118432 40 H 2.667201 13.146639 11.418670 10.270992 11.058511 41 H 4.585073 10.736519 8.980977 7.865098 8.942066 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590574 2.205558 0.000000 39 H 8.304421 4.648919 2.447808 0.000000 40 H 6.525623 6.310320 4.944784 4.290253 0.000000 41 H 4.099297 4.782056 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459098 10.369259 8.874972 43 H 3.380085 6.114650 7.755298 9.875830 9.147324 41 42 43 41 H 0.000000 42 H 6.515701 0.000000 43 H 6.776000 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9052029653 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 = 2822.8699852915 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000021 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3178. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3199 1105. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3178. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1928 1813. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 Conv=0.34D-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 -0.000000537 -0.000000131 -0.000000317 2 9 -0.000001630 0.000001459 0.000000654 3 9 0.000000231 -0.000000043 0.000000043 4 8 -0.000001087 0.000000001 -0.000000378 5 1 -0.000001152 0.000000339 -0.000000133 6 7 -0.000002015 -0.000000248 -0.000000924 7 7 -0.000001061 -0.000000350 -0.000000680 8 7 -0.000001098 -0.000000441 -0.000000763 9 7 0.000000563 -0.000000147 0.000000083 10 7 0.000003103 -0.000000311 0.000000864 11 6 -0.000001532 -0.000000238 -0.000000774 12 6 -0.000001689 -0.000000354 -0.000000925 13 6 -0.000000614 -0.000000519 -0.000000667 14 6 -0.000000581 -0.000000077 -0.000000253 15 6 -0.000000633 0.000000393 0.000000080 16 6 -0.000001138 0.000000731 0.000000210 17 6 -0.000001165 0.000001062 0.000000505 18 6 -0.000000689 0.000001117 0.000000693 19 6 -0.000000192 0.000000708 0.000000571 20 6 -0.000000193 0.000000387 0.000000226 21 6 -0.000000038 -0.000000115 -0.000000106 22 6 0.000000066 -0.000000105 -0.000000084 23 6 0.000000026 -0.000000159 -0.000000129 24 6 0.000000534 -0.000000176 0.000000053 25 6 0.000001106 -0.000000208 0.000000226 26 6 0.000001115 -0.000000264 0.000000169 27 6 0.000001634 -0.000000290 0.000000339 28 6 0.000002142 -0.000000262 0.000000546 29 6 0.000002127 -0.000000206 0.000000600 30 6 0.000001615 -0.000000178 0.000000443 31 6 0.000002675 -0.000000297 0.000000712 32 1 -0.000001663 -0.000000163 -0.000000744 33 1 -0.000001858 -0.000000392 -0.000001007 34 1 -0.000001493 0.000000745 0.000000095 35 1 -0.000000727 0.000001423 0.000000948 36 1 0.000000356 -0.000000126 0.000000019 37 1 -0.000000111 -0.000000191 -0.000000197 38 1 0.000000726 -0.000000300 0.000000006 39 1 0.000001637 -0.000000344 0.000000299 40 1 0.000002529 -0.000000180 0.000000767 41 1 0.000001602 -0.000000128 0.000000472 42 1 -0.000000222 -0.000000636 -0.000000623 43 1 -0.000000669 -0.000000789 -0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000888 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 0.000000009 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= -9.09D-13 DEPred=-1.51D-12 R= 6.03D-01 Trust test= 6.03D-01 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.67500160D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10601 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 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-3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 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0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07507 0.00000 0.00000 0.00002 0.00002 -3.07504 D80 0.06707 0.00000 0.00000 0.00002 0.00002 0.06710 D81 0.07812 0.00000 0.00000 0.00002 0.00002 0.07814 D82 -3.06293 0.00000 0.00000 0.00002 0.00002 -3.06290 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.375832D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233476 5.334818 7.763215 2 9 0 -0.209881 7.357456 1.458846 3 9 0 3.035390 10.100013 4.839443 4 8 0 2.786678 5.893094 5.091417 5 1 0 1.841218 5.708168 5.039601 6 7 0 4.846988 6.242490 1.499958 7 7 0 4.806162 8.242551 2.548195 8 7 0 4.711675 7.233161 3.441762 9 7 0 1.918374 7.707937 8.768186 10 7 0 -0.159768 9.190522 15.909507 11 6 0 4.889051 7.595867 1.403998 12 6 0 4.725131 6.052921 2.797279 13 6 0 4.466993 7.506991 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077013 8.054426 4.163792 16 6 0 1.283489 7.344926 3.263291 17 6 0 0.549885 8.050019 2.326601 18 6 0 0.525044 9.443458 2.307307 19 6 0 1.348616 10.127436 3.174047 20 6 0 2.124190 9.440049 4.058440 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252296 7.097362 7.625952 23 6 0 1.777283 5.495467 9.377438 24 6 0 1.657973 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068378 6.441364 12.147563 27 6 0 0.700294 6.918351 13.391489 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732267 9.179788 12.523073 30 6 0 1.099807 8.692673 11.283592 31 6 0 0.149370 8.788416 14.867562 32 1 0 4.989782 8.118159 0.467343 33 1 0 4.646975 5.111126 3.311737 34 1 0 1.269195 6.266402 3.229062 35 1 0 -0.182937 9.937129 1.649701 36 1 0 2.643803 8.886338 6.628801 37 1 0 1.608240 4.622606 9.985544 38 1 0 1.201725 5.377082 12.017786 39 1 0 0.545682 6.235931 14.214090 40 1 0 0.599917 10.240734 12.676275 41 1 0 1.258083 9.368508 10.456537 42 1 0 4.749549 8.536201 5.018570 43 1 0 5.061618 6.838373 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847094 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325027 14.566545 11.557790 11.686986 11.588166 11 C 7.252866 5.104797 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669306 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054426 4.884879 4.846670 25 C 3.984066 9.734891 7.056298 6.340606 6.278204 26 C 4.669519 10.803789 8.406157 7.283019 7.187349 27 C 6.044477 11.975358 9.418766 8.619476 8.515885 28 C 6.747293 12.183397 9.274124 9.108668 9.022126 29 C 6.300291 11.252806 8.073993 8.381675 8.323717 30 C 4.995343 10.001185 6.874165 7.001872 6.960200 31 C 8.169614 13.489640 10.517252 10.531444 10.437390 32 H 8.280940 5.347732 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378089 10.835392 8.786183 7.124109 7.015243 39 H 6.728628 12.826728 10.440967 9.400147 9.280528 40 H 7.132649 11.610331 8.207757 9.011880 8.966815 41 H 4.947326 9.335828 5.936806 6.572643 6.563637 42 H 4.910454 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177074 2.852587 4.620137 12.010650 16 C 4.125922 3.704905 3.434648 5.553263 12.861414 17 C 4.734511 4.266388 4.385355 6.594225 13.649164 18 C 5.438493 4.452884 4.868293 6.833473 13.621775 19 C 5.489443 3.987368 4.445072 6.121519 12.858653 20 C 4.917707 3.302698 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019270 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299953 10.457685 9.470562 3.707680 4.818551 27 C 12.611914 11.669991 10.732538 4.845833 3.498982 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127147 10.815416 10.104220 4.203851 3.501967 30 C 10.759380 9.499833 8.756145 2.822591 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242830 5.345091 5.871980 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686680 38 H 11.165195 10.529769 9.450554 4.062803 5.616180 39 H 13.422013 12.580593 11.592801 5.805941 3.478751 40 H 12.606888 11.147343 10.546483 4.840098 3.483368 41 H 10.142610 8.740625 8.105189 2.458457 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652162 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777898 5.732281 25 C 10.334507 9.063664 7.020493 6.142932 7.002075 26 C 11.461005 10.047415 8.136058 7.274067 8.207309 27 C 12.716315 11.365983 9.369622 8.529810 9.398745 28 C 12.955046 11.788191 9.628093 8.811059 9.549138 29 C 11.975871 10.968652 8.711512 7.909244 8.541215 30 C 10.638032 9.598373 7.372897 6.539487 7.214834 31 C 14.323209 13.195161 10.999329 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656445 7.964418 6.560900 5.662737 6.774210 38 H 11.453029 9.893881 8.174716 7.318417 8.343830 39 H 13.594585 12.159147 10.247215 9.414887 10.327651 40 H 12.347317 11.495640 9.162506 8.401536 8.912021 41 H 9.913358 9.037576 6.737321 5.927986 6.480439 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384471 26 C 8.932692 9.965336 10.302350 9.705136 8.691420 27 C 10.153939 11.123626 11.369519 10.729151 9.772014 28 C 10.391220 11.259809 11.335119 10.601963 9.725826 29 C 9.455904 10.260491 10.221268 9.417123 8.582261 30 C 8.134825 8.996839 9.025946 8.239245 7.335581 31 C 11.748574 12.569064 12.582934 11.830869 11.007346 32 H 4.706573 4.813956 5.007572 4.962009 4.780689 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973309 10.074153 10.549251 10.039878 8.983865 39 H 11.031511 12.025113 12.331266 11.733331 10.765468 40 H 9.872043 10.579107 10.399844 9.532351 8.788151 41 H 7.472504 8.266549 8.182476 7.322488 6.456850 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011413 4.719848 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454688 5.534327 4.955936 3.747019 2.414340 30 C 5.092272 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753984 34 H 3.869497 4.581444 6.217316 6.556873 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192239 4.832314 2.704944 2.735572 2.158525 39 H 8.138343 6.859894 5.045625 4.640085 3.394282 40 H 6.933627 6.173889 5.897972 4.612335 3.394989 41 H 4.460965 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434493 13.670143 13.854999 12.829424 11.508832 33 H 9.625369 10.974688 11.514452 10.804058 9.431879 34 H 8.922478 10.199197 10.576860 9.754729 8.413735 35 H 11.135137 12.155768 12.068023 10.938070 9.798263 36 H 6.238318 7.306447 7.293368 6.203429 4.908005 37 H 2.876397 4.206575 5.251151 5.289072 4.302194 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292281 9.440323 9.551290 8.536412 7.252283 43 H 7.806079 9.058912 9.422072 8.615471 7.289888 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989876 3.570839 0.000000 35 H 13.271843 5.609247 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821173 37 H 6.581518 10.688773 7.349304 6.961829 10.046827 38 H 4.567918 12.460964 9.366737 8.833861 11.410894 39 H 2.664446 14.569347 11.702440 11.008871 13.118446 40 H 2.667201 13.146645 11.418675 10.270983 11.058497 41 H 4.585073 10.736525 8.980984 7.865086 8.942048 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590571 2.205560 0.000000 39 H 8.304420 4.648919 2.447808 0.000000 40 H 6.525627 6.310318 4.944784 4.290253 0.000000 41 H 4.099302 4.782053 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459085 10.369250 8.874984 43 H 3.380085 6.114650 7.755281 9.875818 9.147336 41 42 43 41 H 0.000000 42 H 6.515717 0.000000 43 H 6.776016 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051920233 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 = 2822.8699743498 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000020 0.000012 -0.000006 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2665. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1896 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2665. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2364 1506. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 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 -0.000000482 -0.000000123 -0.000000270 2 9 -0.000001638 0.000001447 0.000000646 3 9 0.000000264 -0.000000037 0.000000067 4 8 -0.000001084 0.000000023 -0.000000388 5 1 -0.000001172 0.000000329 -0.000000138 6 7 -0.000001975 -0.000000234 -0.000000935 7 7 -0.000000994 -0.000000358 -0.000000672 8 7 -0.000001120 -0.000000421 -0.000000778 9 7 0.000000578 -0.000000140 0.000000086 10 7 0.000003107 -0.000000317 0.000000851 11 6 -0.000001606 -0.000000248 -0.000000781 12 6 -0.000001685 -0.000000361 -0.000000911 13 6 -0.000000627 -0.000000517 -0.000000669 14 6 -0.000000608 -0.000000049 -0.000000284 15 6 -0.000000625 0.000000332 0.000000082 16 6 -0.000001108 0.000000740 0.000000233 17 6 -0.000001145 0.000001125 0.000000528 18 6 -0.000000700 0.000001093 0.000000693 19 6 -0.000000245 0.000000740 0.000000510 20 6 -0.000000200 0.000000331 0.000000243 21 6 -0.000000043 -0.000000098 -0.000000105 22 6 0.000000016 -0.000000127 -0.000000085 23 6 -0.000000014 -0.000000180 -0.000000156 24 6 0.000000584 -0.000000175 0.000000054 25 6 0.000001096 -0.000000206 0.000000219 26 6 0.000001110 -0.000000273 0.000000178 27 6 0.000001620 -0.000000304 0.000000334 28 6 0.000002140 -0.000000265 0.000000556 29 6 0.000002142 -0.000000197 0.000000601 30 6 0.000001620 -0.000000172 0.000000431 31 6 0.000002670 -0.000000285 0.000000732 32 1 -0.000001663 -0.000000164 -0.000000742 33 1 -0.000001852 -0.000000395 -0.000001012 34 1 -0.000001492 0.000000744 0.000000095 35 1 -0.000000710 0.000001418 0.000000961 36 1 0.000000350 -0.000000126 0.000000021 37 1 -0.000000114 -0.000000184 -0.000000204 38 1 0.000000714 -0.000000296 0.000000008 39 1 0.000001631 -0.000000345 0.000000298 40 1 0.000002535 -0.000000173 0.000000769 41 1 0.000001612 -0.000000127 0.000000477 42 1 -0.000000225 -0.000000633 -0.000000624 43 1 -0.000000665 -0.000000793 -0.000000917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000032 RMS 0.000000009 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= 0.00D+00 DEPred=-1.38D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.54810743D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19255 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10601 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 0.00000 0.00000 -2.93628 D33 -2.99295 -0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 -0.00000 0.00000 0.00000 0.00000 -0.89023 D37 -2.98596 0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 -0.00000 0.00000 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D63 -3.10149 0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07504 -0.00000 0.00000 -0.00002 -0.00002 -3.07507 D80 0.06710 -0.00000 0.00000 -0.00002 -0.00002 0.06708 D81 0.07814 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-0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.274653D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233484 5.334818 7.763217 2 9 0 -0.209881 7.357446 1.458847 3 9 0 3.035383 10.100013 4.839441 4 8 0 2.786683 5.893094 5.091417 5 1 0 1.841224 5.708166 5.039602 6 7 0 4.846991 6.242495 1.499958 7 7 0 4.806159 8.242556 2.548194 8 7 0 4.711676 7.233166 3.441761 9 7 0 1.918374 7.707936 8.768187 10 7 0 -0.159769 9.190524 15.909505 11 6 0 4.889049 7.595872 1.403997 12 6 0 4.725135 6.052926 2.797279 13 6 0 4.466993 7.506995 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077011 8.054423 4.163792 16 6 0 1.283489 7.344921 3.263292 17 6 0 0.549883 8.050011 2.326601 18 6 0 0.525038 9.443450 2.307307 19 6 0 1.348608 10.127431 3.174046 20 6 0 2.124184 9.440046 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252298 7.097362 7.625953 23 6 0 1.777289 5.495467 9.377439 24 6 0 1.657976 6.836584 9.749517 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068356 6.441362 12.147558 27 6 0 0.700270 6.918350 13.391484 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732290 9.179790 12.523078 30 6 0 1.099831 8.692675 11.283597 31 6 0 0.149369 8.788417 14.867562 32 1 0 4.989778 8.118164 0.467342 33 1 0 4.646982 5.111131 3.311737 34 1 0 1.269198 6.266397 3.229063 35 1 0 -0.182945 9.937119 1.649701 36 1 0 2.643800 8.886338 6.628800 37 1 0 1.608250 4.622605 9.985546 38 1 0 1.201683 5.377079 12.017776 39 1 0 0.545640 6.235928 14.214080 40 1 0 0.599958 10.240738 12.676285 41 1 0 1.258124 9.368511 10.456547 42 1 0 4.749546 8.536206 5.018569 43 1 0 5.061620 6.838380 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331054 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191211 4.231711 10 N 9.325028 14.566544 11.557789 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054426 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803779 8.406158 7.283019 7.187346 27 C 6.044477 11.975349 9.418766 8.619476 8.515882 28 C 6.747294 12.183396 9.274123 9.108668 9.022126 29 C 6.300292 11.252814 8.073990 8.381675 8.323720 30 C 4.995343 10.001195 6.874162 7.001872 6.960203 31 C 8.169614 13.489639 10.517250 10.531444 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348769 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835375 8.786185 7.124110 7.015236 39 H 6.728629 12.826713 10.440968 9.400148 9.280523 40 H 7.132650 11.610345 8.207753 9.011880 8.966820 41 H 4.947326 9.335846 5.936802 6.572643 6.563644 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033138 0.000000 10 N 15.536846 14.285788 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434648 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594225 13.649163 18 C 5.438493 4.452883 4.868293 6.833473 13.621774 19 C 5.489443 3.987368 4.445072 6.121519 12.858651 20 C 4.917706 3.302698 3.456259 5.022378 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877873 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299957 10.457689 9.470567 3.707680 4.818551 27 C 12.611917 11.669994 10.732542 4.845833 3.498982 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127145 10.815412 10.104216 4.203851 3.501967 30 C 10.759377 9.499829 8.756140 2.822590 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313437 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242829 5.345090 5.871980 7.749686 14.279354 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686681 38 H 11.165201 10.529776 9.450563 4.062804 5.616180 39 H 13.422017 12.580599 11.592807 5.805942 3.478751 40 H 12.606884 11.147335 10.546475 4.840097 3.483368 41 H 10.142605 8.740617 8.105180 2.458455 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652162 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461008 10.047419 8.136064 7.274068 8.207306 27 C 12.716318 11.365987 9.369627 8.529811 9.398742 28 C 12.955046 11.788191 9.628093 8.811058 9.549138 29 C 11.975868 10.968649 8.711507 7.909243 8.541216 30 C 10.638029 9.598370 7.372891 6.539486 7.214837 31 C 14.323209 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075988 2.843494 3.317129 3.999215 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964419 6.560900 5.662737 6.774210 38 H 11.453035 9.893889 8.174727 7.318419 8.343826 39 H 13.594589 12.159153 10.247223 9.414888 10.327647 40 H 12.347311 11.495634 9.162497 8.401534 8.912024 41 H 9.913351 9.037569 6.737309 5.927984 6.480445 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516883 7.602629 7.966542 7.359498 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384471 26 C 8.932687 9.965328 10.302343 9.705131 8.691417 27 C 10.153934 11.123619 11.369512 10.729146 9.772011 28 C 10.391219 11.259808 11.335117 10.601962 9.725825 29 C 9.455908 10.260498 10.221274 9.417126 8.582262 30 C 8.134831 8.996846 9.025953 8.239249 7.335583 31 C 11.748574 12.569063 12.582932 11.830868 11.007345 32 H 4.706572 4.813954 5.007570 4.962008 4.780689 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973299 10.074139 10.549238 10.039870 8.983861 39 H 11.031502 12.025101 12.331255 11.733324 10.765464 40 H 9.872052 10.579118 10.399854 9.532358 8.788153 41 H 7.472515 8.266563 8.182490 7.322497 6.456854 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719848 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092271 4.153501 3.783455 2.471842 1.397876 31 C 8.775263 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753985 34 H 3.869497 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126266 8.866190 9.894421 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192242 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640085 3.394282 40 H 6.933624 6.173888 5.897973 4.612335 3.394989 41 H 4.460962 3.762814 4.053946 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434495 13.670145 13.854998 12.829421 11.508829 33 H 9.625374 10.974692 11.514453 10.804055 9.431877 34 H 8.922472 10.199192 10.576859 9.754735 8.413741 35 H 11.135128 12.155760 12.068021 10.938077 9.798271 36 H 6.238319 7.306447 7.293367 6.203426 4.908002 37 H 2.876397 4.206576 5.251153 5.289075 4.302196 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292287 9.440328 9.551289 8.536405 7.252275 43 H 7.806088 9.058920 9.422073 8.615464 7.289880 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961156 4.989875 3.570840 0.000000 35 H 13.271842 5.609245 7.027141 4.251742 0.000000 36 H 8.608657 6.637565 5.409976 4.506865 5.821173 37 H 6.581520 10.688773 7.349305 6.961829 10.046827 38 H 4.567918 12.460969 9.366746 8.833851 11.410878 39 H 2.664446 14.569351 11.702446 11.008863 13.118432 40 H 2.667201 13.146640 11.418670 10.270992 11.058511 41 H 4.585073 10.736519 8.980978 7.865098 8.942065 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590574 2.205558 0.000000 39 H 8.304421 4.648919 2.447808 0.000000 40 H 6.525623 6.310320 4.944784 4.290253 0.000000 41 H 4.099297 4.782055 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459097 10.369259 8.874972 43 H 3.380085 6.114650 7.755298 9.875830 9.147324 41 42 43 41 H 0.000000 42 H 6.515702 0.000000 43 H 6.776001 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9052026811 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 = 2822.8699850073 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000020 -0.000011 0.000006 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3200 1100. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2962 851. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000535 -0.000000130 -0.000000315 2 9 -0.000001630 0.000001459 0.000000654 3 9 0.000000232 -0.000000043 0.000000044 4 8 -0.000001087 0.000000002 -0.000000379 5 1 -0.000001153 0.000000339 -0.000000134 6 7 -0.000002013 -0.000000248 -0.000000924 7 7 -0.000001059 -0.000000350 -0.000000679 8 7 -0.000001098 -0.000000440 -0.000000763 9 7 0.000000564 -0.000000147 0.000000083 10 7 0.000003103 -0.000000312 0.000000864 11 6 -0.000001536 -0.000000239 -0.000000774 12 6 -0.000001690 -0.000000354 -0.000000924 13 6 -0.000000614 -0.000000518 -0.000000667 14 6 -0.000000582 -0.000000076 -0.000000255 15 6 -0.000000633 0.000000390 0.000000080 16 6 -0.000001137 0.000000731 0.000000211 17 6 -0.000001164 0.000001065 0.000000506 18 6 -0.000000690 0.000001116 0.000000693 19 6 -0.000000194 0.000000709 0.000000569 20 6 -0.000000193 0.000000385 0.000000227 21 6 -0.000000038 -0.000000114 -0.000000106 22 6 0.000000064 -0.000000106 -0.000000084 23 6 0.000000024 -0.000000160 -0.000000131 24 6 0.000000536 -0.000000176 0.000000053 25 6 0.000001106 -0.000000208 0.000000226 26 6 0.000001115 -0.000000264 0.000000169 27 6 0.000001634 -0.000000290 0.000000339 28 6 0.000002141 -0.000000262 0.000000547 29 6 0.000002127 -0.000000206 0.000000601 30 6 0.000001615 -0.000000178 0.000000443 31 6 0.000002675 -0.000000297 0.000000712 32 1 -0.000001663 -0.000000163 -0.000000744 33 1 -0.000001857 -0.000000392 -0.000001007 34 1 -0.000001493 0.000000745 0.000000096 35 1 -0.000000726 0.000001423 0.000000948 36 1 0.000000356 -0.000000126 0.000000019 37 1 -0.000000111 -0.000000190 -0.000000197 38 1 0.000000726 -0.000000300 0.000000006 39 1 0.000001637 -0.000000344 0.000000299 40 1 0.000002530 -0.000000180 0.000000767 41 1 0.000001602 -0.000000128 0.000000472 42 1 -0.000000222 -0.000000636 -0.000000623 43 1 -0.000000669 -0.000000789 -0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000032 RMS 0.000000009 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= 4.55D-13 DEPred=-1.27D-12 R=-3.57D-01 Trust test=-3.57D-01 RLast= 4.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.42011454D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10601 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 -0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 -0.00000 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-3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 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0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07507 0.00000 0.00000 0.00002 0.00002 -3.07504 D80 0.06708 0.00000 0.00000 0.00002 0.00002 0.06710 D81 0.07812 0.00000 0.00000 0.00002 0.00002 0.07814 D82 -3.06292 0.00000 0.00000 0.00002 0.00002 -3.06290 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.167162D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233477 5.334818 7.763215 2 9 0 -0.209881 7.357456 1.458846 3 9 0 3.035390 10.100013 4.839443 4 8 0 2.786679 5.893094 5.091417 5 1 0 1.841219 5.708168 5.039601 6 7 0 4.846988 6.242490 1.499958 7 7 0 4.806162 8.242551 2.548195 8 7 0 4.711675 7.233161 3.441762 9 7 0 1.918374 7.707937 8.768186 10 7 0 -0.159768 9.190522 15.909506 11 6 0 4.889051 7.595867 1.403998 12 6 0 4.725131 6.052921 2.797279 13 6 0 4.466993 7.506991 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077013 8.054426 4.163792 16 6 0 1.283489 7.344926 3.263291 17 6 0 0.549885 8.050019 2.326601 18 6 0 0.525044 9.443458 2.307307 19 6 0 1.348616 10.127436 3.174047 20 6 0 2.124189 9.440049 4.058440 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252296 7.097362 7.625953 23 6 0 1.777283 5.495467 9.377438 24 6 0 1.657974 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068377 6.441364 12.147563 27 6 0 0.700293 6.918351 13.391489 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732268 9.179788 12.523073 30 6 0 1.099808 8.692673 11.283592 31 6 0 0.149370 8.788416 14.867562 32 1 0 4.989782 8.118159 0.467342 33 1 0 4.646975 5.111127 3.311737 34 1 0 1.269195 6.266402 3.229062 35 1 0 -0.182937 9.937129 1.649701 36 1 0 2.643803 8.886338 6.628801 37 1 0 1.608240 4.622606 9.985544 38 1 0 1.201723 5.377082 12.017785 39 1 0 0.545680 6.235930 14.214090 40 1 0 0.599919 10.240734 12.676276 41 1 0 1.258084 9.368508 10.456538 42 1 0 4.749549 8.536201 5.018570 43 1 0 5.061618 6.838373 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325027 14.566545 11.557790 11.686986 11.588166 11 C 7.252866 5.104797 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054426 4.884879 4.846670 25 C 3.984066 9.734891 7.056298 6.340606 6.278204 26 C 4.669519 10.803788 8.406157 7.283019 7.187349 27 C 6.044477 11.975358 9.418766 8.619476 8.515885 28 C 6.747293 12.183397 9.274124 9.108668 9.022126 29 C 6.300291 11.252806 8.073993 8.381675 8.323717 30 C 4.995343 10.001186 6.874165 7.001872 6.960200 31 C 8.169614 13.489640 10.517252 10.531444 10.437390 32 H 8.280940 5.347732 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348767 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378089 10.835391 8.786183 7.124109 7.015243 39 H 6.728628 12.826727 10.440967 9.400147 9.280528 40 H 7.132649 11.610331 8.207757 9.011880 8.966816 41 H 4.947326 9.335829 5.936806 6.572643 6.563638 42 H 4.910454 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704905 3.434648 5.553263 12.861414 17 C 4.734511 4.266388 4.385355 6.594225 13.649164 18 C 5.438493 4.452884 4.868293 6.833473 13.621775 19 C 5.489443 3.987368 4.445072 6.121519 12.858653 20 C 4.917707 3.302698 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019270 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299953 10.457686 9.470562 3.707680 4.818551 27 C 12.611914 11.669991 10.732538 4.845833 3.498982 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127147 10.815416 10.104220 4.203851 3.501967 30 C 10.759379 9.499833 8.756144 2.822591 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242830 5.345091 5.871980 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686680 38 H 11.165195 10.529769 9.450554 4.062803 5.616180 39 H 13.422013 12.580593 11.592801 5.805941 3.478751 40 H 12.606888 11.147342 10.546482 4.840098 3.483368 41 H 10.142610 8.740625 8.105189 2.458457 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652162 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777898 5.732281 25 C 10.334507 9.063664 7.020493 6.142932 7.002075 26 C 11.461005 10.047415 8.136058 7.274067 8.207308 27 C 12.716315 11.365983 9.369622 8.529810 9.398745 28 C 12.955046 11.788191 9.628093 8.811059 9.549138 29 C 11.975871 10.968652 8.711512 7.909244 8.541215 30 C 10.638032 9.598373 7.372897 6.539487 7.214834 31 C 14.323209 13.195161 10.999329 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656445 7.964418 6.560900 5.662737 6.774210 38 H 11.453029 9.893882 8.174716 7.318417 8.343830 39 H 13.594585 12.159147 10.247215 9.414887 10.327651 40 H 12.347317 11.495640 9.162506 8.401536 8.912021 41 H 9.913357 9.037576 6.737320 5.927986 6.480440 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384471 26 C 8.932692 9.965336 10.302350 9.705135 8.691420 27 C 10.153939 11.123626 11.369519 10.729150 9.772014 28 C 10.391220 11.259809 11.335119 10.601963 9.725826 29 C 9.455904 10.260492 10.221268 9.417123 8.582261 30 C 8.134825 8.996839 9.025947 8.239246 7.335581 31 C 11.748574 12.569064 12.582933 11.830869 11.007346 32 H 4.706573 4.813956 5.007571 4.962009 4.780689 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973308 10.074152 10.549250 10.039878 8.983865 39 H 11.031510 12.025112 12.331266 11.733331 10.765468 40 H 9.872044 10.579107 10.399844 9.532352 8.788151 41 H 7.472505 8.266549 8.182476 7.322488 6.456850 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011413 4.719848 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454688 5.534327 4.955936 3.747019 2.414340 30 C 5.092272 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753984 34 H 3.869497 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192239 4.832314 2.704944 2.735572 2.158525 39 H 8.138343 6.859894 5.045625 4.640085 3.394282 40 H 6.933627 6.173889 5.897972 4.612335 3.394989 41 H 4.460965 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434493 13.670144 13.854999 12.829424 11.508832 33 H 9.625369 10.974688 11.514452 10.804057 9.431879 34 H 8.922478 10.199197 10.576860 9.754730 8.413735 35 H 11.135137 12.155768 12.068023 10.938070 9.798263 36 H 6.238318 7.306447 7.293368 6.203429 4.908005 37 H 2.876397 4.206575 5.251151 5.289073 4.302194 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292281 9.440323 9.551290 8.536412 7.252282 43 H 7.806079 9.058912 9.422072 8.615470 7.289887 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989876 3.570839 0.000000 35 H 13.271843 5.609246 7.027141 4.251742 0.000000 36 H 8.608657 6.637566 5.409975 4.506865 5.821173 37 H 6.581518 10.688773 7.349304 6.961829 10.046827 38 H 4.567918 12.460964 9.366738 8.833861 11.410893 39 H 2.664446 14.569347 11.702440 11.008871 13.118445 40 H 2.667201 13.146645 11.418675 10.270983 11.058498 41 H 4.585073 10.736524 8.980983 7.865087 8.942049 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590571 2.205560 0.000000 39 H 8.304420 4.648919 2.447808 0.000000 40 H 6.525627 6.310318 4.944784 4.290253 0.000000 41 H 4.099302 4.782053 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459085 10.369250 8.874983 43 H 3.380085 6.114650 7.755282 9.875818 9.147336 41 42 43 41 H 0.000000 42 H 6.515716 0.000000 43 H 6.776015 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051927551 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 = 2822.8699750816 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000019 0.000011 -0.000006 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2667. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 889 529. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2667. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2962 851. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 Conv=0.25D-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 -0.000000484 -0.000000124 -0.000000272 2 9 -0.000001638 0.000001447 0.000000646 3 9 0.000000263 -0.000000037 0.000000066 4 8 -0.000001084 0.000000022 -0.000000388 5 1 -0.000001171 0.000000330 -0.000000138 6 7 -0.000001978 -0.000000234 -0.000000934 7 7 -0.000000997 -0.000000358 -0.000000672 8 7 -0.000001120 -0.000000422 -0.000000778 9 7 0.000000577 -0.000000140 0.000000086 10 7 0.000003107 -0.000000317 0.000000851 11 6 -0.000001603 -0.000000247 -0.000000781 12 6 -0.000001684 -0.000000361 -0.000000911 13 6 -0.000000627 -0.000000517 -0.000000669 14 6 -0.000000607 -0.000000050 -0.000000283 15 6 -0.000000625 0.000000334 0.000000082 16 6 -0.000001109 0.000000740 0.000000232 17 6 -0.000001146 0.000001122 0.000000527 18 6 -0.000000700 0.000001094 0.000000692 19 6 -0.000000243 0.000000739 0.000000513 20 6 -0.000000200 0.000000333 0.000000243 21 6 -0.000000043 -0.000000098 -0.000000105 22 6 0.000000018 -0.000000126 -0.000000085 23 6 -0.000000012 -0.000000179 -0.000000155 24 6 0.000000583 -0.000000175 0.000000054 25 6 0.000001097 -0.000000206 0.000000219 26 6 0.000001110 -0.000000273 0.000000177 27 6 0.000001621 -0.000000304 0.000000334 28 6 0.000002140 -0.000000265 0.000000556 29 6 0.000002141 -0.000000197 0.000000601 30 6 0.000001620 -0.000000172 0.000000432 31 6 0.000002670 -0.000000285 0.000000731 32 1 -0.000001663 -0.000000164 -0.000000742 33 1 -0.000001852 -0.000000395 -0.000001011 34 1 -0.000001492 0.000000744 0.000000095 35 1 -0.000000710 0.000001418 0.000000960 36 1 0.000000351 -0.000000126 0.000000021 37 1 -0.000000113 -0.000000184 -0.000000204 38 1 0.000000715 -0.000000296 0.000000008 39 1 0.000001632 -0.000000345 0.000000298 40 1 0.000002535 -0.000000173 0.000000769 41 1 0.000001612 -0.000000127 0.000000477 42 1 -0.000000225 -0.000000633 -0.000000624 43 1 -0.000000665 -0.000000793 -0.000000917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000030 RMS 0.000000008 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= -3.23D-11 DEPred=-1.17D-12 R= 2.77D+01 Trust test= 2.77D+01 RLast= 4.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.30824990D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19255 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10601 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 -0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 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0.00000 -0.00000 -0.00000 1.03035 D45 0.09162 -0.00000 0.00000 0.00000 0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 0.00000 0.00000 -3.03115 D47 -1.97014 -0.00000 0.00000 0.00000 0.00000 -1.97014 D48 1.19028 -0.00000 0.00000 0.00000 0.00000 1.19028 D49 2.21914 -0.00000 0.00000 0.00000 0.00000 2.21914 D50 -0.90362 -0.00000 0.00000 0.00000 0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D53 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 0.00000 0.00000 3.04243 D55 0.04918 0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00153 0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 0.00000 0.00000 0.00000 0.00000 -0.06331 D61 0.06371 -0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07504 -0.00000 0.00000 -0.00002 -0.00002 -3.07506 D80 0.06710 -0.00000 0.00000 -0.00002 -0.00002 0.06708 D81 0.07814 -0.00000 0.00000 -0.00002 -0.00002 0.07812 D82 -3.06290 -0.00000 0.00000 -0.00002 -0.00002 -3.06292 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.076372D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233484 5.334818 7.763217 2 9 0 -0.209881 7.357446 1.458847 3 9 0 3.035383 10.100013 4.839441 4 8 0 2.786683 5.893094 5.091417 5 1 0 1.841223 5.708166 5.039602 6 7 0 4.846990 6.242495 1.499958 7 7 0 4.806159 8.242556 2.548194 8 7 0 4.711676 7.233166 3.441761 9 7 0 1.918374 7.707936 8.768187 10 7 0 -0.159769 9.190524 15.909505 11 6 0 4.889049 7.595872 1.403997 12 6 0 4.725134 6.052925 2.797279 13 6 0 4.466993 7.506995 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077011 8.054423 4.163792 16 6 0 1.283489 7.344921 3.263292 17 6 0 0.549883 8.050012 2.326601 18 6 0 0.525038 9.443451 2.307307 19 6 0 1.348609 10.127431 3.174047 20 6 0 2.124184 9.440047 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252298 7.097362 7.625953 23 6 0 1.777289 5.495467 9.377439 24 6 0 1.657976 6.836584 9.749517 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068357 6.441362 12.147558 27 6 0 0.700271 6.918350 13.391484 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732289 9.179790 12.523078 30 6 0 1.099830 8.692675 11.283597 31 6 0 0.149369 8.788417 14.867562 32 1 0 4.989778 8.118164 0.467342 33 1 0 4.646982 5.111131 3.311737 34 1 0 1.269198 6.266397 3.229063 35 1 0 -0.182944 9.937120 1.649701 36 1 0 2.643800 8.886338 6.628800 37 1 0 1.608249 4.622605 9.985546 38 1 0 1.201685 5.377079 12.017776 39 1 0 0.545642 6.235928 14.214080 40 1 0 0.599956 10.240738 12.676284 41 1 0 1.258122 9.368511 10.456547 42 1 0 4.749547 8.536206 5.018569 43 1 0 5.061620 6.838379 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331054 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191211 4.231711 10 N 9.325028 14.566544 11.557789 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054426 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803779 8.406158 7.283019 7.187346 27 C 6.044477 11.975349 9.418766 8.619476 8.515882 28 C 6.747294 12.183396 9.274123 9.108668 9.022126 29 C 6.300291 11.252814 8.073990 8.381675 8.323720 30 C 4.995343 10.001194 6.874162 7.001872 6.960203 31 C 8.169614 13.489639 10.517250 10.531444 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348768 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835375 8.786185 7.124110 7.015237 39 H 6.728629 12.826713 10.440968 9.400148 9.280523 40 H 7.132650 11.610344 8.207753 9.011880 8.966820 41 H 4.947326 9.335845 5.936802 6.572643 6.563644 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033138 0.000000 10 N 15.536846 14.285788 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434648 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594225 13.649163 18 C 5.438493 4.452883 4.868293 6.833473 13.621774 19 C 5.489443 3.987368 4.445072 6.121519 12.858651 20 C 4.917706 3.302698 3.456259 5.022378 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299957 10.457689 9.470567 3.707680 4.818551 27 C 12.611917 11.669994 10.732542 4.845833 3.498982 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127145 10.815412 10.104216 4.203851 3.501967 30 C 10.759377 9.499829 8.756140 2.822590 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313437 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242829 5.345090 5.871980 7.749686 14.279354 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686681 38 H 11.165201 10.529776 9.450563 4.062804 5.616180 39 H 13.422017 12.580598 11.592807 5.805942 3.478751 40 H 12.606884 11.147335 10.546476 4.840097 3.483368 41 H 10.142605 8.740617 8.105180 2.458455 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461007 10.047419 8.136064 7.274068 8.207306 27 C 12.716318 11.365987 9.369627 8.529811 9.398743 28 C 12.955046 11.788191 9.628093 8.811058 9.549138 29 C 11.975868 10.968649 8.711507 7.909243 8.541216 30 C 10.638029 9.598370 7.372892 6.539486 7.214837 31 C 14.323209 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075988 2.843494 3.317129 3.999215 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964419 6.560900 5.662737 6.774210 38 H 11.453035 9.893889 8.174726 7.318419 8.343826 39 H 13.594589 12.159153 10.247222 9.414888 10.327647 40 H 12.347311 11.495635 9.162498 8.401534 8.912024 41 H 9.913351 9.037570 6.737310 5.927984 6.480445 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516883 7.602629 7.966542 7.359498 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384471 26 C 8.932687 9.965328 10.302343 9.705131 8.691417 27 C 10.153934 11.123619 11.369512 10.729146 9.772011 28 C 10.391219 11.259808 11.335117 10.601962 9.725825 29 C 9.455908 10.260497 10.221273 9.417126 8.582262 30 C 8.134831 8.996846 9.025953 8.239249 7.335583 31 C 11.748574 12.569063 12.582932 11.830868 11.007345 32 H 4.706572 4.813955 5.007570 4.962008 4.780689 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259832 8.457345 9.130676 8.761680 7.655359 38 H 8.973299 10.074140 10.549239 10.039870 8.983861 39 H 11.031502 12.025102 12.331255 11.733324 10.765464 40 H 9.872051 10.579118 10.399854 9.532358 8.788153 41 H 7.472515 8.266563 8.182489 7.322497 6.456854 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011414 4.719848 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454687 5.534326 4.955937 3.747019 2.414340 30 C 5.092271 4.153501 3.783455 2.471842 1.397876 31 C 8.775263 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753985 34 H 3.869497 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126266 8.866190 9.894421 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192242 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640085 3.394282 40 H 6.933624 6.173888 5.897973 4.612335 3.394989 41 H 4.460962 3.762814 4.053946 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434495 13.670145 13.854998 12.829421 11.508829 33 H 9.625373 10.974692 11.514453 10.804055 9.431877 34 H 8.922472 10.199192 10.576859 9.754734 8.413741 35 H 11.135128 12.155760 12.068021 10.938076 9.798270 36 H 6.238319 7.306447 7.293367 6.203426 4.908002 37 H 2.876397 4.206576 5.251153 5.289075 4.302196 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292287 9.440328 9.551289 8.536405 7.252275 43 H 7.806087 9.058919 9.422073 8.615464 7.289880 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961156 4.989876 3.570840 0.000000 35 H 13.271842 5.609245 7.027141 4.251742 0.000000 36 H 8.608657 6.637565 5.409976 4.506865 5.821173 37 H 6.581520 10.688773 7.349305 6.961829 10.046827 38 H 4.567918 12.460969 9.366746 8.833851 11.410879 39 H 2.664446 14.569350 11.702446 11.008863 13.118433 40 H 2.667201 13.146640 11.418670 10.270991 11.058510 41 H 4.585073 10.736519 8.980978 7.865097 8.942064 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590574 2.205558 0.000000 39 H 8.304421 4.648919 2.447808 0.000000 40 H 6.525623 6.310320 4.944784 4.290253 0.000000 41 H 4.099297 4.782055 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459097 10.369258 8.874972 43 H 3.380085 6.114650 7.755297 9.875829 9.147325 41 42 43 41 H 0.000000 42 H 6.515703 0.000000 43 H 6.776001 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9052023246 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 = 2822.8699846508 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000018 -0.000010 0.000006 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2638. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1218 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2638. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1759 1274. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000532 -0.000000130 -0.000000313 2 9 -0.000001630 0.000001458 0.000000653 3 9 0.000000233 -0.000000043 0.000000045 4 8 -0.000001087 0.000000003 -0.000000379 5 1 -0.000001154 0.000000338 -0.000000134 6 7 -0.000002011 -0.000000248 -0.000000925 7 7 -0.000001057 -0.000000351 -0.000000679 8 7 -0.000001098 -0.000000439 -0.000000764 9 7 0.000000564 -0.000000146 0.000000083 10 7 0.000003103 -0.000000312 0.000000863 11 6 -0.000001538 -0.000000239 -0.000000774 12 6 -0.000001691 -0.000000354 -0.000000924 13 6 -0.000000615 -0.000000518 -0.000000667 14 6 -0.000000583 -0.000000075 -0.000000256 15 6 -0.000000632 0.000000388 0.000000080 16 6 -0.000001136 0.000000731 0.000000212 17 6 -0.000001163 0.000001067 0.000000507 18 6 -0.000000690 0.000001115 0.000000693 19 6 -0.000000196 0.000000710 0.000000567 20 6 -0.000000193 0.000000383 0.000000227 21 6 -0.000000038 -0.000000113 -0.000000105 22 6 0.000000062 -0.000000107 -0.000000084 23 6 0.000000023 -0.000000161 -0.000000132 24 6 0.000000538 -0.000000176 0.000000053 25 6 0.000001106 -0.000000208 0.000000225 26 6 0.000001115 -0.000000265 0.000000170 27 6 0.000001633 -0.000000290 0.000000339 28 6 0.000002141 -0.000000262 0.000000547 29 6 0.000002128 -0.000000206 0.000000601 30 6 0.000001616 -0.000000177 0.000000443 31 6 0.000002675 -0.000000296 0.000000712 32 1 -0.000001663 -0.000000163 -0.000000744 33 1 -0.000001857 -0.000000392 -0.000001007 34 1 -0.000001493 0.000000745 0.000000096 35 1 -0.000000725 0.000001423 0.000000949 36 1 0.000000355 -0.000000126 0.000000019 37 1 -0.000000111 -0.000000190 -0.000000197 38 1 0.000000725 -0.000000299 0.000000006 39 1 0.000001637 -0.000000344 0.000000299 40 1 0.000002530 -0.000000179 0.000000767 41 1 0.000001603 -0.000000128 0.000000472 42 1 -0.000000222 -0.000000636 -0.000000624 43 1 -0.000000669 -0.000000789 -0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000029 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= 3.77D-11 DEPred=-1.08D-12 R=-3.51D+01 Trust test=-3.51D+01 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.20077952D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23219 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10601 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 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-3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 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0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07506 0.00000 0.00000 0.00002 0.00002 -3.07505 D80 0.06708 0.00000 0.00000 0.00002 0.00002 0.06709 D81 0.07812 0.00000 0.00000 0.00002 0.00002 0.07814 D82 -3.06292 0.00000 0.00000 0.00002 0.00002 -3.06290 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.874525D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233477 5.334818 7.763215 2 9 0 -0.209881 7.357455 1.458846 3 9 0 3.035390 10.100013 4.839443 4 8 0 2.786679 5.893094 5.091417 5 1 0 1.841219 5.708168 5.039601 6 7 0 4.846988 6.242491 1.499958 7 7 0 4.806162 8.242551 2.548195 8 7 0 4.711675 7.233161 3.441761 9 7 0 1.918374 7.707937 8.768186 10 7 0 -0.159768 9.190523 15.909506 11 6 0 4.889051 7.595867 1.403998 12 6 0 4.725131 6.052921 2.797279 13 6 0 4.466993 7.506991 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077013 8.054425 4.163792 16 6 0 1.283489 7.344926 3.263291 17 6 0 0.549885 8.050018 2.326601 18 6 0 0.525044 9.443458 2.307308 19 6 0 1.348616 10.127436 3.174047 20 6 0 2.124189 9.440049 4.058440 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252296 7.097362 7.625953 23 6 0 1.777283 5.495467 9.377438 24 6 0 1.657974 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068376 6.441363 12.147563 27 6 0 0.700292 6.918351 13.391489 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732269 9.179788 12.523073 30 6 0 1.099809 8.692673 11.283592 31 6 0 0.149370 8.788416 14.867562 32 1 0 4.989782 8.118159 0.467342 33 1 0 4.646976 5.111127 3.311737 34 1 0 1.269195 6.266402 3.229062 35 1 0 -0.182937 9.937128 1.649701 36 1 0 2.643803 8.886338 6.628801 37 1 0 1.608241 4.622606 9.985544 38 1 0 1.201721 5.377082 12.017785 39 1 0 0.545679 6.235930 14.214089 40 1 0 0.599920 10.240734 12.676276 41 1 0 1.258086 9.368509 10.456538 42 1 0 4.749549 8.536201 5.018570 43 1 0 5.061618 6.838373 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057345 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325027 14.566545 11.557790 11.686986 11.588166 11 C 7.252866 5.104797 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054426 4.884879 4.846670 25 C 3.984066 9.734891 7.056298 6.340606 6.278204 26 C 4.669519 10.803788 8.406157 7.283019 7.187349 27 C 6.044477 11.975357 9.418766 8.619476 8.515885 28 C 6.747293 12.183396 9.274124 9.108668 9.022126 29 C 6.300291 11.252806 8.073993 8.381675 8.323718 30 C 4.995343 10.001186 6.874165 7.001872 6.960200 31 C 8.169614 13.489639 10.517252 10.531444 10.437390 32 H 8.280940 5.347732 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348768 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378089 10.835390 8.786183 7.124109 7.015243 39 H 6.728628 12.826726 10.440967 9.400147 9.280528 40 H 7.132649 11.610332 8.207757 9.011880 8.966816 41 H 4.947326 9.335830 5.936806 6.572643 6.563638 42 H 4.910454 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033138 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343739 2.455072 3.765452 11.340336 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704905 3.434648 5.553263 12.861414 17 C 4.734511 4.266388 4.385355 6.594225 13.649164 18 C 5.438493 4.452884 4.868293 6.833473 13.621775 19 C 5.489443 3.987368 4.445072 6.121519 12.858653 20 C 4.917707 3.302698 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019270 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299954 10.457686 9.470562 3.707680 4.818551 27 C 12.611914 11.669992 10.732538 4.845833 3.498982 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127147 10.815416 10.104220 4.203851 3.501967 30 C 10.759379 9.499833 8.756144 2.822591 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242830 5.345090 5.871980 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686680 38 H 11.165195 10.529769 9.450555 4.062803 5.616180 39 H 13.422013 12.580594 11.592801 5.805941 3.478751 40 H 12.606888 11.147342 10.546482 4.840098 3.483368 41 H 10.142610 8.740624 8.105188 2.458457 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652162 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461005 10.047415 8.136059 7.274067 8.207308 27 C 12.716315 11.365984 9.369623 8.529810 9.398745 28 C 12.955046 11.788191 9.628093 8.811059 9.549138 29 C 11.975871 10.968652 8.711512 7.909244 8.541215 30 C 10.638032 9.598373 7.372897 6.539487 7.214834 31 C 14.323209 13.195161 10.999329 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656445 7.964418 6.560900 5.662737 6.774210 38 H 11.453030 9.893882 8.174717 7.318417 8.343830 39 H 13.594586 12.159148 10.247215 9.414887 10.327651 40 H 12.347316 11.495639 9.162506 8.401536 8.912021 41 H 9.913357 9.037575 6.737320 5.927986 6.480440 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966542 7.359498 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384471 26 C 8.932692 9.965335 10.302350 9.705135 8.691419 27 C 10.153939 11.123625 11.369519 10.729150 9.772014 28 C 10.391219 11.259809 11.335118 10.601963 9.725826 29 C 9.455904 10.260492 10.221268 9.417123 8.582261 30 C 8.134826 8.996839 9.025947 8.239246 7.335581 31 C 11.748574 12.569064 12.582933 11.830869 11.007346 32 H 4.706573 4.813956 5.007571 4.962009 4.780689 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973308 10.074152 10.549250 10.039877 8.983865 39 H 11.031510 12.025112 12.331265 11.733331 10.765467 40 H 9.872044 10.579108 10.399844 9.532352 8.788151 41 H 7.472505 8.266550 8.182477 7.322489 6.456850 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011413 4.719848 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454688 5.534327 4.955936 3.747019 2.414340 30 C 5.092272 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753984 34 H 3.869497 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192239 4.832314 2.704944 2.735572 2.158525 39 H 8.138343 6.859894 5.045625 4.640085 3.394282 40 H 6.933627 6.173889 5.897972 4.612335 3.394989 41 H 4.460965 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434493 13.670144 13.854999 12.829424 11.508832 33 H 9.625369 10.974688 11.514452 10.804057 9.431879 34 H 8.922477 10.199197 10.576860 9.754730 8.413735 35 H 11.135136 12.155768 12.068023 10.938070 9.798263 36 H 6.238318 7.306447 7.293368 6.203428 4.908004 37 H 2.876397 4.206575 5.251151 5.289073 4.302194 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292281 9.440323 9.551290 8.536411 7.252282 43 H 7.806080 9.058913 9.422073 8.615470 7.289887 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989876 3.570839 0.000000 35 H 13.271843 5.609246 7.027141 4.251742 0.000000 36 H 8.608657 6.637566 5.409975 4.506865 5.821173 37 H 6.581518 10.688773 7.349304 6.961829 10.046827 38 H 4.567918 12.460964 9.366738 8.833861 11.410892 39 H 2.664446 14.569347 11.702440 11.008870 13.118445 40 H 2.667201 13.146645 11.418674 10.270983 11.058499 41 H 4.585073 10.736524 8.980983 7.865087 8.942049 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590571 2.205560 0.000000 39 H 8.304420 4.648919 2.447808 0.000000 40 H 6.525627 6.310318 4.944784 4.290253 0.000000 41 H 4.099302 4.782053 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459086 10.369250 8.874983 43 H 3.380085 6.114650 7.755283 9.875819 9.147335 41 42 43 41 H 0.000000 42 H 6.515716 0.000000 43 H 6.776015 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051932443 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 = 2822.8699755707 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000017 0.000010 -0.000005 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2304. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2143 439. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 13. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2161 1823. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 Conv=0.22D-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 -0.000000486 -0.000000124 -0.000000274 2 9 -0.000001637 0.000001448 0.000000646 3 9 0.000000262 -0.000000038 0.000000065 4 8 -0.000001084 0.000000021 -0.000000387 5 1 -0.000001170 0.000000330 -0.000000138 6 7 -0.000001979 -0.000000234 -0.000000934 7 7 -0.000000999 -0.000000357 -0.000000672 8 7 -0.000001119 -0.000000423 -0.000000777 9 7 0.000000576 -0.000000141 0.000000086 10 7 0.000003107 -0.000000317 0.000000852 11 6 -0.000001600 -0.000000247 -0.000000781 12 6 -0.000001684 -0.000000360 -0.000000912 13 6 -0.000000626 -0.000000517 -0.000000669 14 6 -0.000000606 -0.000000051 -0.000000282 15 6 -0.000000625 0.000000336 0.000000082 16 6 -0.000001110 0.000000739 0.000000231 17 6 -0.000001147 0.000001120 0.000000526 18 6 -0.000000699 0.000001095 0.000000692 19 6 -0.000000241 0.000000738 0.000000515 20 6 -0.000000199 0.000000335 0.000000243 21 6 -0.000000043 -0.000000099 -0.000000105 22 6 0.000000020 -0.000000125 -0.000000085 23 6 -0.000000011 -0.000000178 -0.000000154 24 6 0.000000581 -0.000000175 0.000000053 25 6 0.000001097 -0.000000206 0.000000220 26 6 0.000001111 -0.000000272 0.000000177 27 6 0.000001622 -0.000000304 0.000000334 28 6 0.000002140 -0.000000264 0.000000555 29 6 0.000002141 -0.000000198 0.000000601 30 6 0.000001620 -0.000000173 0.000000432 31 6 0.000002670 -0.000000286 0.000000731 32 1 -0.000001663 -0.000000164 -0.000000742 33 1 -0.000001853 -0.000000394 -0.000001011 34 1 -0.000001492 0.000000744 0.000000095 35 1 -0.000000711 0.000001418 0.000000960 36 1 0.000000351 -0.000000126 0.000000021 37 1 -0.000000113 -0.000000184 -0.000000204 38 1 0.000000715 -0.000000296 0.000000008 39 1 0.000001632 -0.000000345 0.000000298 40 1 0.000002535 -0.000000173 0.000000769 41 1 0.000001612 -0.000000127 0.000000476 42 1 -0.000000225 -0.000000633 -0.000000624 43 1 -0.000000665 -0.000000793 -0.000000917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000028 RMS 0.000000007 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 Trust test= 0.00D+00 RLast= 3.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.10386069D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19255 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23219 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10601 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 -0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 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0.00000 -0.00000 -0.00000 1.03035 D45 0.09162 -0.00000 0.00000 0.00000 0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 0.00000 0.00000 -3.03115 D47 -1.97014 -0.00000 0.00000 0.00000 0.00000 -1.97014 D48 1.19028 -0.00000 0.00000 0.00000 0.00000 1.19028 D49 2.21914 -0.00000 0.00000 0.00000 0.00000 2.21914 D50 -0.90362 -0.00000 0.00000 0.00000 0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D53 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 0.00000 0.00000 3.04243 D55 0.04918 0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00153 0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 0.00000 0.00000 0.00000 0.00000 -0.06331 D61 0.06371 -0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07505 -0.00000 0.00000 -0.00002 -0.00002 -3.07506 D80 0.06709 -0.00000 0.00000 -0.00002 -0.00002 0.06708 D81 0.07814 -0.00000 0.00000 -0.00002 -0.00002 0.07812 D82 -3.06290 -0.00000 0.00000 -0.00002 -0.00002 -3.06292 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.078197D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233483 5.334818 7.763217 2 9 0 -0.209881 7.357447 1.458847 3 9 0 3.035383 10.100013 4.839442 4 8 0 2.786683 5.893094 5.091417 5 1 0 1.841223 5.708166 5.039602 6 7 0 4.846990 6.242495 1.499958 7 7 0 4.806159 8.242556 2.548194 8 7 0 4.711676 7.233166 3.441761 9 7 0 1.918374 7.707936 8.768187 10 7 0 -0.159769 9.190524 15.909505 11 6 0 4.889049 7.595872 1.403997 12 6 0 4.725134 6.052925 2.797279 13 6 0 4.466993 7.506995 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077011 8.054423 4.163792 16 6 0 1.283489 7.344921 3.263292 17 6 0 0.549883 8.050012 2.326601 18 6 0 0.525038 9.443451 2.307307 19 6 0 1.348609 10.127431 3.174047 20 6 0 2.124184 9.440047 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252298 7.097362 7.625953 23 6 0 1.777288 5.495467 9.377439 24 6 0 1.657976 6.836584 9.749517 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068357 6.441362 12.147558 27 6 0 0.700272 6.918350 13.391484 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732288 9.179790 12.523077 30 6 0 1.099829 8.692675 11.283597 31 6 0 0.149369 8.788417 14.867562 32 1 0 4.989778 8.118163 0.467342 33 1 0 4.646982 5.111131 3.311737 34 1 0 1.269198 6.266397 3.229063 35 1 0 -0.182944 9.937120 1.649701 36 1 0 2.643800 8.886338 6.628800 37 1 0 1.608249 4.622605 9.985546 38 1 0 1.201686 5.377079 12.017777 39 1 0 0.545643 6.235928 14.214080 40 1 0 0.599955 10.240738 12.676284 41 1 0 1.258121 9.368511 10.456546 42 1 0 4.749547 8.536206 5.018569 43 1 0 5.061620 6.838379 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331054 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191211 4.231711 10 N 9.325028 14.566544 11.557789 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054426 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803779 8.406158 7.283019 7.187346 27 C 6.044477 11.975350 9.418766 8.619476 8.515882 28 C 6.747294 12.183396 9.274123 9.108668 9.022126 29 C 6.300291 11.252813 8.073990 8.381675 8.323720 30 C 4.995343 10.001194 6.874163 7.001872 6.960203 31 C 8.169614 13.489639 10.517250 10.531444 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348768 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835376 8.786185 7.124110 7.015237 39 H 6.728629 12.826714 10.440968 9.400148 9.280523 40 H 7.132650 11.610344 8.207753 9.011880 8.966820 41 H 4.947326 9.335845 5.936802 6.572643 6.563644 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033138 0.000000 10 N 15.536846 14.285788 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434648 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594225 13.649163 18 C 5.438493 4.452883 4.868293 6.833473 13.621774 19 C 5.489443 3.987368 4.445072 6.121519 12.858651 20 C 4.917706 3.302698 3.456259 5.022378 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299956 10.457689 9.470567 3.707680 4.818551 27 C 12.611917 11.669994 10.732542 4.845833 3.498982 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127145 10.815412 10.104216 4.203851 3.501967 30 C 10.759377 9.499829 8.756140 2.822590 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313437 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242829 5.345090 5.871980 7.749686 14.279354 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686681 38 H 11.165201 10.529776 9.450562 4.062804 5.616180 39 H 13.422017 12.580598 11.592807 5.805942 3.478751 40 H 12.606884 11.147336 10.546476 4.840097 3.483368 41 H 10.142605 8.740617 8.105181 2.458455 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461007 10.047419 8.136064 7.274068 8.207306 27 C 12.716318 11.365987 9.369627 8.529811 9.398743 28 C 12.955046 11.788191 9.628093 8.811058 9.549138 29 C 11.975868 10.968649 8.711507 7.909243 8.541216 30 C 10.638029 9.598370 7.372892 6.539486 7.214836 31 C 14.323209 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190837 4.706593 33 H 3.141974 1.075988 2.843494 3.317129 3.999215 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964419 6.560900 5.662737 6.774210 38 H 11.453035 9.893889 8.174726 7.318419 8.343826 39 H 13.594589 12.159153 10.247222 9.414888 10.327647 40 H 12.347311 11.495635 9.162498 8.401534 8.912024 41 H 9.913352 9.037570 6.737310 5.927984 6.480444 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516883 7.602629 7.966542 7.359498 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384471 26 C 8.932687 9.965329 10.302343 9.705131 8.691417 27 C 10.153934 11.123619 11.369512 10.729146 9.772011 28 C 10.391219 11.259809 11.335117 10.601962 9.725825 29 C 9.455908 10.260497 10.221273 9.417126 8.582261 30 C 8.134830 8.996845 9.025953 8.239249 7.335583 31 C 11.748574 12.569063 12.582932 11.830868 11.007345 32 H 4.706572 4.813955 5.007570 4.962008 4.780689 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259832 8.457345 9.130676 8.761680 7.655359 38 H 8.973299 10.074140 10.549239 10.039871 8.983861 39 H 11.031503 12.025102 12.331256 11.733324 10.765464 40 H 9.872051 10.579117 10.399853 9.532357 8.788153 41 H 7.472514 8.266562 8.182489 7.322496 6.456854 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011414 4.719848 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454687 5.534326 4.955937 3.747019 2.414340 30 C 5.092271 4.153501 3.783455 2.471842 1.397876 31 C 8.775263 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753985 34 H 3.869497 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126266 8.866190 9.894421 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192241 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640085 3.394282 40 H 6.933625 6.173888 5.897973 4.612335 3.394989 41 H 4.460963 3.762814 4.053946 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434495 13.670145 13.854998 12.829421 11.508829 33 H 9.625373 10.974692 11.514453 10.804055 9.431877 34 H 8.922472 10.199192 10.576859 9.754734 8.413740 35 H 11.135128 12.155760 12.068021 10.938076 9.798270 36 H 6.238319 7.306447 7.293367 6.203426 4.908002 37 H 2.876397 4.206576 5.251153 5.289075 4.302196 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292287 9.440328 9.551289 8.536406 7.252276 43 H 7.806087 9.058919 9.422073 8.615464 7.289880 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961156 4.989876 3.570840 0.000000 35 H 13.271842 5.609245 7.027141 4.251742 0.000000 36 H 8.608657 6.637565 5.409976 4.506865 5.821173 37 H 6.581520 10.688773 7.349305 6.961829 10.046827 38 H 4.567918 12.460969 9.366745 8.833852 11.410879 39 H 2.664446 14.569350 11.702446 11.008863 13.118433 40 H 2.667201 13.146640 11.418670 10.270991 11.058510 41 H 4.585073 10.736519 8.980978 7.865097 8.942064 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590574 2.205558 0.000000 39 H 8.304421 4.648919 2.447808 0.000000 40 H 6.525623 6.310320 4.944784 4.290253 0.000000 41 H 4.099297 4.782055 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459096 10.369258 8.874973 43 H 3.380085 6.114650 7.755296 9.875829 9.147325 41 42 43 41 H 0.000000 42 H 6.515703 0.000000 43 H 6.776002 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9052019344 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 = 2822.8699842606 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000017 -0.000009 0.000005 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1691 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2464 1715. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000530 -0.000000130 -0.000000311 2 9 -0.000001630 0.000001458 0.000000653 3 9 0.000000234 -0.000000043 0.000000046 4 8 -0.000001087 0.000000004 -0.000000380 5 1 -0.000001154 0.000000338 -0.000000134 6 7 -0.000002009 -0.000000247 -0.000000925 7 7 -0.000001055 -0.000000351 -0.000000679 8 7 -0.000001099 -0.000000439 -0.000000764 9 7 0.000000565 -0.000000146 0.000000083 10 7 0.000003103 -0.000000312 0.000000863 11 6 -0.000001541 -0.000000240 -0.000000774 12 6 -0.000001691 -0.000000354 -0.000000923 13 6 -0.000000615 -0.000000518 -0.000000667 14 6 -0.000000584 -0.000000074 -0.000000257 15 6 -0.000000632 0.000000386 0.000000080 16 6 -0.000001135 0.000000732 0.000000213 17 6 -0.000001163 0.000001069 0.000000507 18 6 -0.000000691 0.000001114 0.000000693 19 6 -0.000000198 0.000000711 0.000000564 20 6 -0.000000193 0.000000381 0.000000228 21 6 -0.000000038 -0.000000113 -0.000000105 22 6 0.000000060 -0.000000107 -0.000000084 23 6 0.000000021 -0.000000162 -0.000000133 24 6 0.000000540 -0.000000176 0.000000053 25 6 0.000001105 -0.000000208 0.000000225 26 6 0.000001115 -0.000000265 0.000000170 27 6 0.000001633 -0.000000291 0.000000339 28 6 0.000002141 -0.000000262 0.000000547 29 6 0.000002128 -0.000000205 0.000000601 30 6 0.000001616 -0.000000177 0.000000442 31 6 0.000002675 -0.000000296 0.000000713 32 1 -0.000001663 -0.000000163 -0.000000744 33 1 -0.000001857 -0.000000393 -0.000001007 34 1 -0.000001493 0.000000745 0.000000096 35 1 -0.000000725 0.000001423 0.000000949 36 1 0.000000355 -0.000000126 0.000000019 37 1 -0.000000111 -0.000000190 -0.000000198 38 1 0.000000725 -0.000000299 0.000000006 39 1 0.000001636 -0.000000344 0.000000299 40 1 0.000002530 -0.000000179 0.000000767 41 1 0.000001603 -0.000000128 0.000000472 42 1 -0.000000222 -0.000000636 -0.000000624 43 1 -0.000000669 -0.000000790 -0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000027 RMS 0.000000007 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 Trust test= 0.00D+00 RLast= 3.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.01341552D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23219 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10601 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 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-3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 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0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07506 0.00000 0.00000 0.00002 0.00002 -3.07505 D80 0.06708 0.00000 0.00000 0.00002 0.00002 0.06709 D81 0.07812 0.00000 0.00000 0.00002 0.00002 0.07814 D82 -3.06292 0.00000 0.00000 0.00002 0.00002 -3.06291 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.336945D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233477 5.334818 7.763215 2 9 0 -0.209881 7.357455 1.458846 3 9 0 3.035389 10.100013 4.839443 4 8 0 2.786679 5.893094 5.091417 5 1 0 1.841219 5.708168 5.039601 6 7 0 4.846988 6.242491 1.499958 7 7 0 4.806162 8.242552 2.548195 8 7 0 4.711675 7.233162 3.441761 9 7 0 1.918374 7.707937 8.768186 10 7 0 -0.159768 9.190523 15.909506 11 6 0 4.889051 7.595867 1.403998 12 6 0 4.725131 6.052921 2.797279 13 6 0 4.466993 7.506991 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077013 8.054425 4.163792 16 6 0 1.283489 7.344925 3.263291 17 6 0 0.549885 8.050018 2.326601 18 6 0 0.525044 9.443457 2.307308 19 6 0 1.348615 10.127435 3.174047 20 6 0 2.124189 9.440049 4.058440 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252296 7.097362 7.625953 23 6 0 1.777284 5.495467 9.377438 24 6 0 1.657974 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068376 6.441363 12.147563 27 6 0 0.700291 6.918351 13.391489 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732269 9.179788 12.523073 30 6 0 1.099810 8.692673 11.283592 31 6 0 0.149370 8.788416 14.867562 32 1 0 4.989782 8.118159 0.467342 33 1 0 4.646976 5.111127 3.311737 34 1 0 1.269196 6.266401 3.229062 35 1 0 -0.182938 9.937128 1.649701 36 1 0 2.643803 8.886338 6.628801 37 1 0 1.608241 4.622606 9.985544 38 1 0 1.201720 5.377082 12.017785 39 1 0 0.545677 6.235930 14.214089 40 1 0 0.599922 10.240735 12.676276 41 1 0 1.258088 9.368509 10.456538 42 1 0 4.749549 8.536201 5.018570 43 1 0 5.061618 6.838374 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325027 14.566545 11.557790 11.686986 11.588166 11 C 7.252866 5.104797 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054426 4.884879 4.846670 25 C 3.984066 9.734891 7.056298 6.340606 6.278204 26 C 4.669519 10.803787 8.406157 7.283019 7.187349 27 C 6.044477 11.975357 9.418766 8.619476 8.515885 28 C 6.747293 12.183396 9.274124 9.108668 9.022126 29 C 6.300291 11.252807 8.073992 8.381675 8.323718 30 C 4.995343 10.001186 6.874165 7.001872 6.960200 31 C 8.169614 13.489639 10.517252 10.531444 10.437390 32 H 8.280940 5.347732 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348768 34 H 4.728238 2.551809 4.517670 2.431148 1.979112 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835390 8.786183 7.124109 7.015242 39 H 6.728628 12.826726 10.440967 9.400147 9.280528 40 H 7.132649 11.610332 8.207757 9.011880 8.966816 41 H 4.947326 9.335830 5.936806 6.572643 6.563638 42 H 4.910454 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033138 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343739 2.455072 3.765452 11.340336 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704905 3.434648 5.553263 12.861414 17 C 4.734511 4.266388 4.385355 6.594225 13.649164 18 C 5.438493 4.452884 4.868293 6.833473 13.621775 19 C 5.489443 3.987368 4.445072 6.121519 12.858653 20 C 4.917707 3.302698 3.456259 5.022379 12.071723 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019270 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299954 10.457686 9.470563 3.707680 4.818551 27 C 12.611915 11.669992 10.732539 4.845833 3.498982 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127147 10.815415 10.104219 4.203851 3.501967 30 C 10.759379 9.499833 8.756144 2.822591 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630350 14.087230 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242830 5.345090 5.871980 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686680 38 H 11.165195 10.529770 9.450555 4.062803 5.616180 39 H 13.422013 12.580594 11.592802 5.805941 3.478751 40 H 12.606888 11.147342 10.546482 4.840098 3.483368 41 H 10.142609 8.740624 8.105188 2.458457 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652162 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461005 10.047415 8.136059 7.274067 8.207308 27 C 12.716316 11.365984 9.369623 8.529810 9.398745 28 C 12.955046 11.788191 9.628093 8.811059 9.549138 29 C 11.975871 10.968652 8.711511 7.909244 8.541215 30 C 10.638032 9.598373 7.372897 6.539487 7.214834 31 C 14.323209 13.195161 10.999329 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656445 7.964418 6.560900 5.662737 6.774210 38 H 11.453030 9.893882 8.174717 7.318417 8.343830 39 H 13.594586 12.159148 10.247216 9.414887 10.327651 40 H 12.347316 11.495639 9.162505 8.401535 8.912021 41 H 9.913357 9.037575 6.737319 5.927986 6.480440 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599114 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966542 7.359498 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384471 26 C 8.932692 9.965335 10.302349 9.705135 8.691419 27 C 10.153938 11.123625 11.369518 10.729150 9.772014 28 C 10.391219 11.259809 11.335118 10.601963 9.725826 29 C 9.455904 10.260492 10.221269 9.417123 8.582261 30 C 8.134826 8.996840 9.025947 8.239246 7.335581 31 C 11.748574 12.569064 12.582933 11.830869 11.007346 32 H 4.706573 4.813956 5.007571 4.962009 4.780689 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973307 10.074151 10.549249 10.039877 8.983864 39 H 11.031509 12.025111 12.331265 11.733330 10.765467 40 H 9.872044 10.579108 10.399845 9.532352 8.788151 41 H 7.472505 8.266550 8.182477 7.322489 6.456850 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011413 4.719848 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454688 5.534327 4.955936 3.747019 2.414340 30 C 5.092272 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753984 34 H 3.869497 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192239 4.832314 2.704944 2.735572 2.158525 39 H 8.138343 6.859895 5.045625 4.640085 3.394282 40 H 6.933626 6.173889 5.897973 4.612335 3.394989 41 H 4.460965 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434493 13.670144 13.854999 12.829424 11.508832 33 H 9.625369 10.974688 11.514452 10.804057 9.431879 34 H 8.922477 10.199196 10.576860 9.754730 8.413736 35 H 11.135136 12.155767 12.068023 10.938070 9.798263 36 H 6.238318 7.306447 7.293368 6.203428 4.908004 37 H 2.876397 4.206575 5.251151 5.289073 4.302195 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292281 9.440323 9.551290 8.536411 7.252282 43 H 7.806080 9.058913 9.422073 8.615470 7.289887 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989876 3.570839 0.000000 35 H 13.271843 5.609246 7.027141 4.251742 0.000000 36 H 8.608657 6.637566 5.409975 4.506865 5.821173 37 H 6.581518 10.688773 7.349304 6.961829 10.046827 38 H 4.567918 12.460964 9.366738 8.833860 11.410892 39 H 2.664446 14.569348 11.702441 11.008870 13.118444 40 H 2.667201 13.146644 11.418674 10.270984 11.058499 41 H 4.585073 10.736524 8.980983 7.865088 8.942050 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590571 2.205560 0.000000 39 H 8.304420 4.648919 2.447808 0.000000 40 H 6.525627 6.310318 4.944784 4.290253 0.000000 41 H 4.099301 4.782053 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459086 10.369251 8.874982 43 H 3.380085 6.114650 7.755283 9.875819 9.147335 41 42 43 41 H 0.000000 42 H 6.515715 0.000000 43 H 6.776014 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051935852 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 = 2822.8699759117 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000016 0.000009 -0.000005 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2800 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3143 3022. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 Conv=0.20D-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 -0.000000488 -0.000000124 -0.000000275 2 9 -0.000001637 0.000001448 0.000000647 3 9 0.000000260 -0.000000038 0.000000064 4 8 -0.000001084 0.000000020 -0.000000387 5 1 -0.000001169 0.000000331 -0.000000137 6 7 -0.000001981 -0.000000235 -0.000000934 7 7 -0.000001001 -0.000000357 -0.000000673 8 7 -0.000001119 -0.000000423 -0.000000777 9 7 0.000000576 -0.000000141 0.000000086 10 7 0.000003107 -0.000000317 0.000000852 11 6 -0.000001597 -0.000000247 -0.000000780 12 6 -0.000001684 -0.000000360 -0.000000912 13 6 -0.000000626 -0.000000517 -0.000000668 14 6 -0.000000606 -0.000000052 -0.000000281 15 6 -0.000000626 0.000000338 0.000000082 16 6 -0.000001111 0.000000739 0.000000230 17 6 -0.000001147 0.000001118 0.000000525 18 6 -0.000000699 0.000001095 0.000000692 19 6 -0.000000239 0.000000738 0.000000517 20 6 -0.000000199 0.000000337 0.000000243 21 6 -0.000000042 -0.000000099 -0.000000105 22 6 0.000000022 -0.000000125 -0.000000085 23 6 -0.000000009 -0.000000178 -0.000000153 24 6 0.000000579 -0.000000175 0.000000053 25 6 0.000001098 -0.000000207 0.000000220 26 6 0.000001111 -0.000000272 0.000000177 27 6 0.000001622 -0.000000303 0.000000334 28 6 0.000002140 -0.000000264 0.000000555 29 6 0.000002140 -0.000000198 0.000000601 30 6 0.000001620 -0.000000173 0.000000433 31 6 0.000002671 -0.000000286 0.000000730 32 1 -0.000001663 -0.000000164 -0.000000742 33 1 -0.000001853 -0.000000394 -0.000001011 34 1 -0.000001492 0.000000744 0.000000095 35 1 -0.000000712 0.000001419 0.000000959 36 1 0.000000351 -0.000000126 0.000000021 37 1 -0.000000113 -0.000000184 -0.000000204 38 1 0.000000715 -0.000000296 0.000000008 39 1 0.000001632 -0.000000345 0.000000298 40 1 0.000002535 -0.000000173 0.000000769 41 1 0.000001611 -0.000000127 0.000000476 42 1 -0.000000225 -0.000000633 -0.000000624 43 1 -0.000000665 -0.000000793 -0.000000917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000026 RMS 0.000000007 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 Trust test= 0.00D+00 RLast= 3.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-9.30575725D-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= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19255 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23219 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10601 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 -0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 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0.00000 -0.00000 -0.00000 1.03035 D45 0.09162 -0.00000 0.00000 0.00000 0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 0.00000 0.00000 -3.03115 D47 -1.97014 -0.00000 0.00000 0.00000 0.00000 -1.97014 D48 1.19028 -0.00000 0.00000 0.00000 0.00000 1.19028 D49 2.21914 -0.00000 0.00000 0.00000 0.00000 2.21914 D50 -0.90362 -0.00000 0.00000 0.00000 0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D53 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 0.00000 0.00000 3.04243 D55 0.04918 0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00153 0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 0.00000 0.00000 0.00000 0.00000 -0.06331 D61 0.06371 -0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10668 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07505 -0.00000 0.00000 -0.00002 -0.00002 -3.07506 D80 0.06709 -0.00000 0.00000 -0.00002 -0.00002 0.06708 D81 0.07814 -0.00000 0.00000 -0.00002 -0.00002 0.07812 D82 -3.06291 -0.00000 0.00000 -0.00002 -0.00002 -3.06292 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.650307D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233483 5.334818 7.763217 2 9 0 -0.209881 7.357447 1.458847 3 9 0 3.035383 10.100013 4.839442 4 8 0 2.786683 5.893094 5.091417 5 1 0 1.841223 5.708166 5.039602 6 7 0 4.846990 6.242495 1.499958 7 7 0 4.806159 8.242556 2.548194 8 7 0 4.711676 7.233166 3.441761 9 7 0 1.918374 7.707936 8.768187 10 7 0 -0.159769 9.190524 15.909505 11 6 0 4.889049 7.595871 1.403997 12 6 0 4.725134 6.052925 2.797279 13 6 0 4.466993 7.506995 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077011 8.054424 4.163793 16 6 0 1.283489 7.344921 3.263292 17 6 0 0.549883 8.050012 2.326601 18 6 0 0.525039 9.443451 2.307307 19 6 0 1.348609 10.127432 3.174047 20 6 0 2.124185 9.440047 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252298 7.097362 7.625953 23 6 0 1.777288 5.495467 9.377439 24 6 0 1.657976 6.836584 9.749517 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068358 6.441362 12.147559 27 6 0 0.700273 6.918350 13.391484 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732287 9.179790 12.523077 30 6 0 1.099828 8.692675 11.283597 31 6 0 0.149369 8.788417 14.867562 32 1 0 4.989778 8.118163 0.467342 33 1 0 4.646982 5.111131 3.311737 34 1 0 1.269198 6.266397 3.229063 35 1 0 -0.182944 9.937120 1.649701 36 1 0 2.643800 8.886338 6.628800 37 1 0 1.608249 4.622605 9.985545 38 1 0 1.201688 5.377079 12.017777 39 1 0 0.545645 6.235928 14.214081 40 1 0 0.599953 10.240738 12.676284 41 1 0 1.258119 9.368511 10.456546 42 1 0 4.749547 8.536206 5.018569 43 1 0 5.061620 6.838379 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331054 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191211 4.231711 10 N 9.325028 14.566544 11.557789 11.686987 11.588166 11 C 7.252866 5.104796 4.637788 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054426 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803780 8.406158 7.283019 7.187346 27 C 6.044477 11.975350 9.418766 8.619476 8.515882 28 C 6.747293 12.183396 9.274123 9.108668 9.022126 29 C 6.300291 11.252813 8.073990 8.381675 8.323720 30 C 4.995343 10.001194 6.874163 7.001872 6.960203 31 C 8.169614 13.489639 10.517251 10.531444 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348768 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835376 8.786185 7.124110 7.015237 39 H 6.728629 12.826714 10.440968 9.400148 9.280523 40 H 7.132650 11.610343 8.207753 9.011880 8.966820 41 H 4.947326 9.335844 5.936803 6.572643 6.563644 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033138 0.000000 10 N 15.536846 14.285788 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434648 5.553263 12.861414 17 C 4.734510 4.266388 4.385355 6.594225 13.649163 18 C 5.438493 4.452883 4.868293 6.833473 13.621774 19 C 5.489443 3.987368 4.445072 6.121519 12.858651 20 C 4.917706 3.302698 3.456259 5.022378 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299956 10.457689 9.470566 3.707680 4.818551 27 C 12.611917 11.669994 10.732542 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127145 10.815412 10.104216 4.203851 3.501967 30 C 10.759377 9.499829 8.756140 2.822590 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313437 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242829 5.345090 5.871980 7.749686 14.279354 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686681 38 H 11.165200 10.529776 9.450562 4.062804 5.616180 39 H 13.422017 12.580598 11.592807 5.805942 3.478751 40 H 12.606884 11.147336 10.546476 4.840097 3.483368 41 H 10.142605 8.740617 8.105181 2.458455 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981318 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461007 10.047419 8.136063 7.274068 8.207306 27 C 12.716317 11.365987 9.369627 8.529811 9.398743 28 C 12.955046 11.788191 9.628093 8.811058 9.549138 29 C 11.975868 10.968649 8.711507 7.909243 8.541216 30 C 10.638029 9.598370 7.372892 6.539486 7.214836 31 C 14.323209 13.195161 10.999328 10.203655 10.900698 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999215 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964419 6.560900 5.662737 6.774210 38 H 11.453035 9.893889 8.174725 7.318419 8.343826 39 H 13.594589 12.159152 10.247222 9.414888 10.327647 40 H 12.347312 11.495635 9.162498 8.401534 8.912024 41 H 9.913352 9.037570 6.737311 5.927984 6.480444 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516883 7.602629 7.966542 7.359498 6.275647 25 C 7.817182 8.813711 9.057128 8.390307 7.384471 26 C 8.932687 9.965329 10.302343 9.705131 8.691417 27 C 10.153934 11.123620 11.369513 10.729146 9.772012 28 C 10.391219 11.259809 11.335117 10.601962 9.725825 29 C 9.455908 10.260497 10.221273 9.417125 8.582261 30 C 8.134830 8.996845 9.025952 8.239249 7.335583 31 C 11.748574 12.569063 12.582932 11.830868 11.007345 32 H 4.706572 4.813955 5.007570 4.962008 4.780689 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259832 8.457345 9.130676 8.761680 7.655359 38 H 8.973300 10.074141 10.549240 10.039871 8.983862 39 H 11.031503 12.025103 12.331256 11.733325 10.765464 40 H 9.872051 10.579117 10.399853 9.532357 8.788153 41 H 7.472514 8.266562 8.182488 7.322496 6.456854 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011414 4.719848 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454687 5.534326 4.955937 3.747019 2.414340 30 C 5.092271 4.153501 3.783455 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753985 34 H 3.869497 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126266 8.866190 9.894421 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192241 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640085 3.394282 40 H 6.933625 6.173888 5.897973 4.612335 3.394989 41 H 4.460963 3.762814 4.053946 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803191 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434495 13.670145 13.854998 12.829421 11.508829 33 H 9.625373 10.974692 11.514453 10.804055 9.431877 34 H 8.922473 10.199192 10.576859 9.754734 8.413740 35 H 11.135129 12.155760 12.068022 10.938076 9.798270 36 H 6.238319 7.306447 7.293367 6.203426 4.908002 37 H 2.876397 4.206576 5.251153 5.289074 4.302196 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292287 9.440328 9.551289 8.536406 7.252276 43 H 7.806087 9.058919 9.422073 8.615464 7.289880 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961156 4.989876 3.570840 0.000000 35 H 13.271842 5.609245 7.027141 4.251742 0.000000 36 H 8.608657 6.637566 5.409976 4.506865 5.821173 37 H 6.581520 10.688773 7.349305 6.961829 10.046827 38 H 4.567918 12.460968 9.366745 8.833852 11.410880 39 H 2.664446 14.569350 11.702446 11.008863 13.118433 40 H 2.667201 13.146640 11.418671 10.270991 11.058509 41 H 4.585073 10.736520 8.980978 7.865097 8.942063 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590574 2.205558 0.000000 39 H 8.304421 4.648919 2.447808 0.000000 40 H 6.525624 6.310320 4.944784 4.290253 0.000000 41 H 4.099298 4.782055 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459096 10.369258 8.874973 43 H 3.380085 6.114650 7.755296 9.875828 9.147326 41 42 43 41 H 0.000000 42 H 6.515704 0.000000 43 H 6.776002 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9052015354 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 = 2822.8699838616 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000015 -0.000009 0.000005 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1139. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1878 1835. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1139. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1928 1813. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 2 cycles NFock= 2 Conv=0.95D-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 -0.000000553 -0.000000104 -0.000000241 2 9 -0.000001641 0.000001438 0.000000634 3 9 0.000000315 0.000000034 0.000000122 4 8 -0.000001108 0.000000016 -0.000000372 5 1 -0.000001141 0.000000327 -0.000000142 6 7 -0.000002008 -0.000000246 -0.000000936 7 7 -0.000001045 -0.000000370 -0.000000671 8 7 -0.000001100 -0.000000421 -0.000000768 9 7 0.000000594 -0.000000222 0.000000016 10 7 0.000003107 -0.000000317 0.000000852 11 6 -0.000001542 -0.000000241 -0.000000770 12 6 -0.000001692 -0.000000353 -0.000000918 13 6 -0.000000626 -0.000000513 -0.000000654 14 6 -0.000000623 -0.000000001 -0.000000202 15 6 -0.000000606 0.000000214 0.000000107 16 6 -0.000001097 0.000000779 0.000000243 17 6 -0.000001157 0.000001078 0.000000532 18 6 -0.000000785 0.000000910 0.000000603 19 6 -0.000000253 0.000001182 0.000000485 20 6 -0.000000167 0.000000104 0.000000284 21 6 -0.000000064 -0.000000161 -0.000000051 22 6 0.000000066 -0.000000035 -0.000000083 23 6 0.000000039 -0.000000189 -0.000000198 24 6 0.000000559 -0.000000124 -0.000000023 25 6 0.000001102 -0.000000211 0.000000240 26 6 0.000001118 -0.000000283 0.000000197 27 6 0.000001636 -0.000000239 0.000000355 28 6 0.000002131 -0.000000262 0.000000586 29 6 0.000002109 -0.000000232 0.000000638 30 6 0.000001606 -0.000000151 0.000000434 31 6 0.000002694 -0.000000319 0.000000647 32 1 -0.000001662 -0.000000162 -0.000000747 33 1 -0.000001858 -0.000000394 -0.000001008 34 1 -0.000001496 0.000000759 0.000000096 35 1 -0.000000715 0.000001440 0.000000951 36 1 0.000000359 -0.000000175 0.000000014 37 1 -0.000000109 -0.000000167 -0.000000209 38 1 0.000000744 -0.000000290 0.000000009 39 1 0.000001660 -0.000000337 0.000000288 40 1 0.000002513 -0.000000187 0.000000754 41 1 0.000001583 -0.000000137 0.000000469 42 1 -0.000000219 -0.000000653 -0.000000630 43 1 -0.000000667 -0.000000784 -0.000000931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000000889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000044 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 Trust test= 0.00D+00 RLast= 3.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-3.05020579D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 -0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57459 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 -0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 -0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 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0.00000 0.00000 0.00000 2.09310 A64 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 -0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 -0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08383 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00001 -0.00001 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85363 D6 -0.77750 0.00000 0.00000 0.00000 0.00000 -0.77749 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 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0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00001 0.00001 -3.08261 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 -0.00000 -0.00000 -0.06820 D40 -3.11765 0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 0.00000 0.00000 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-3.13765 D63 -3.10149 0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 -0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10668 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13564 D77 -3.12824 -0.00000 0.00000 0.00001 0.00001 -3.12823 D78 0.00234 0.00000 0.00000 0.00001 0.00001 0.00235 D79 -3.07506 0.00000 0.00000 0.00009 0.00009 -3.07497 D80 0.06708 0.00000 0.00000 0.00009 0.00009 0.06717 D81 0.07812 0.00000 0.00000 0.00010 0.00010 0.07822 D82 -3.06292 0.00000 0.00000 0.00009 0.00009 -3.06283 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00001 0.00001 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13319 0.00000 0.00000 0.00001 0.00001 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00001 -0.00001 3.13501 D94 -0.00474 -0.00000 0.00000 -0.00001 -0.00001 -0.00475 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000341 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.357954D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233451 5.334818 7.763210 2 9 0 -0.209876 7.357492 1.458839 3 9 0 3.035412 10.100010 4.839449 4 8 0 2.786660 5.893093 5.091414 5 1 0 1.841199 5.708177 5.039593 6 7 0 4.846981 6.242473 1.499960 7 7 0 4.806174 8.242533 2.548199 8 7 0 4.711673 7.233143 3.441764 9 7 0 1.918370 7.707938 8.768186 10 7 0 -0.159760 9.190517 15.909511 11 6 0 4.889060 7.595849 1.404001 12 6 0 4.725118 6.052903 2.797281 13 6 0 4.466991 7.506974 4.832561 14 6 0 2.978492 7.285973 5.179771 15 6 0 2.077018 8.054434 4.163792 16 6 0 1.283489 7.344944 3.263287 17 6 0 0.549894 8.050046 2.326597 18 6 0 0.525067 9.443485 2.307307 19 6 0 1.348643 10.127455 3.174050 20 6 0 2.124207 9.440057 4.058442 21 6 0 2.626814 7.812875 6.505994 22 6 0 2.252287 7.097362 7.625950 23 6 0 1.777263 5.495468 9.377433 24 6 0 1.657966 6.836586 9.749515 25 6 0 1.270646 7.320233 11.080423 26 6 0 1.068455 6.441370 12.147582 27 6 0 0.700373 6.918356 13.391510 28 6 0 0.530015 8.292022 13.583793 29 6 0 0.732189 9.179780 12.523055 30 6 0 1.099728 8.692667 11.283573 31 6 0 0.149375 8.788412 14.867566 32 1 0 4.989800 8.118141 0.467347 33 1 0 4.646950 5.111109 3.311737 34 1 0 1.269185 6.266420 3.229055 35 1 0 -0.182908 9.937164 1.649699 36 1 0 2.643812 8.886336 6.628802 37 1 0 1.608207 4.622609 9.985538 38 1 0 1.201868 5.377095 12.017819 39 1 0 0.545825 6.235940 14.214126 40 1 0 0.599779 10.240721 12.676243 41 1 0 1.257943 9.368498 10.456503 42 1 0 4.749557 8.536181 5.018573 43 1 0 5.061609 6.838350 5.451949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057347 0.000000 3 F 5.647883 5.429717 0.000000 4 O 2.784997 4.931460 4.221791 0.000000 5 H 2.776931 4.443979 4.555700 0.964768 0.000000 6 N 6.847092 5.178490 5.414293 4.155181 4.674313 7 N 6.501542 5.208719 3.440298 4.008272 4.628292 8 N 5.331052 5.307457 3.603096 2.867534 3.621906 9 N 2.596334 7.620944 4.733367 4.191210 4.231714 10 N 9.325025 14.566551 11.557792 11.686985 11.588168 11 C 7.252865 5.104798 4.637794 4.573453 5.105907 12 C 5.602187 5.277077 4.837833 3.007691 3.669304 13 C 4.277344 5.768659 2.961976 2.344169 3.189564 14 C 3.322085 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515464 16 C 5.019197 2.342292 3.625453 2.776588 2.478973 17 C 6.305838 1.345320 4.085901 4.159301 3.809484 18 C 7.040356 2.368840 3.625549 5.046914 4.811457 19 C 6.694225 3.611595 2.370549 4.865593 4.822124 20 C 5.530843 4.067303 1.369601 3.753242 3.869067 21 C 2.806438 5.807578 2.859250 2.390010 2.682774 22 C 1.767981 6.645538 4.170584 2.856518 2.964468 23 C 1.685121 8.373768 6.586201 4.421193 4.343523 24 C 2.555758 8.514428 6.054423 4.884878 4.846673 25 C 3.984065 9.734897 7.056296 6.340604 6.278207 26 C 4.669518 10.803826 8.406151 7.283018 7.187365 27 C 6.044475 11.975393 9.418762 8.619475 8.515898 28 C 6.747291 12.183403 9.274125 9.108667 9.022129 29 C 6.300290 11.252782 8.073998 8.381674 8.323709 30 C 4.995341 10.001158 6.874170 7.001870 6.960190 31 C 8.169612 13.489646 10.517253 10.531443 10.437392 32 H 8.280940 5.347735 5.182925 5.584501 6.052028 33 H 5.068593 5.662881 5.460777 2.690618 3.348763 34 H 4.728240 2.551809 4.517670 2.431149 1.979112 35 H 8.024674 2.586863 4.534160 6.084262 5.785562 36 H 3.750808 6.099953 2.197303 3.368007 3.642865 37 H 2.415971 9.137265 7.649907 5.191853 5.069035 38 H 4.378088 10.835454 8.786172 7.124108 7.015269 39 H 6.728627 12.826781 10.440960 9.400147 9.280548 40 H 7.132648 11.610285 8.207767 9.011878 8.966800 41 H 4.947325 9.335770 5.936817 6.572640 6.563615 42 H 4.910453 6.217475 2.327217 3.293051 4.056673 43 H 3.949812 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971916 6.878476 6.033136 0.000000 10 N 15.536846 14.285791 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941585 15.441611 12 C 1.316749 2.205241 1.344807 6.802108 14.340057 13 C 3.584632 2.423716 1.438460 4.693079 12.121880 14 C 4.256895 3.343741 2.455072 3.765452 11.340336 15 C 4.248753 3.177077 2.852587 4.620137 12.010652 16 C 4.125923 3.704905 3.434647 5.553264 12.861418 17 C 4.734512 4.266389 4.385355 6.594227 13.649170 18 C 5.438496 4.452886 4.868294 6.833475 13.621782 19 C 5.489447 3.987373 4.445074 6.121520 12.858659 20 C 4.917710 3.302702 3.456261 5.022379 12.071728 21 C 5.696989 4.538541 3.751297 2.372850 9.903990 22 C 6.707535 5.798044 4.855351 1.337537 8.877874 23 C 8.487389 7.959844 6.845615 2.299156 7.750708 24 C 8.864420 7.984163 7.019267 1.337936 6.840371 25 C 10.282851 9.281673 8.378387 2.432346 5.372533 26 C 11.299942 10.457672 9.470545 3.707678 4.818551 27 C 12.611904 11.669980 10.732523 4.845832 3.498982 28 C 12.994455 11.835215 11.021263 5.045668 2.586899 29 C 12.127156 10.815430 10.104233 4.203854 3.501967 30 C 10.759388 9.499848 8.756159 2.822594 4.820111 31 C 14.395909 13.181447 12.400902 6.441988 1.158837 32 H 2.145884 2.092639 3.115724 8.860353 16.313442 33 H 2.145351 3.227097 2.126999 6.630347 14.087226 34 H 3.973785 4.108391 3.581972 5.760328 13.091455 35 H 6.242832 5.345093 5.871981 7.749688 14.279364 36 H 6.176487 4.662791 4.143225 2.547910 9.699695 37 H 9.225977 8.868194 7.698531 3.331277 7.686673 38 H 11.165173 10.529742 9.450522 4.062798 5.616181 39 H 13.421997 12.580574 11.592777 5.805939 3.478751 40 H 12.606903 11.147367 10.546506 4.840102 3.483367 41 H 10.142627 8.740653 8.105218 2.458463 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964199 43 H 4.002418 3.235544 2.078259 4.651188 11.922918 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242963 3.201160 1.544353 0.000000 15 C 3.966652 3.589695 2.541444 1.560577 0.000000 16 C 4.064485 3.705582 3.552964 2.559184 1.394264 17 C 4.459354 4.652162 4.681712 3.823938 2.389019 18 C 4.824330 5.420014 5.066138 4.350311 2.790081 19 C 4.698580 5.305140 4.397917 3.841008 2.409883 20 C 4.253418 4.452872 3.134438 2.574346 1.390423 21 C 5.585265 4.610307 2.506033 1.469751 2.417962 22 C 6.775966 5.524657 3.588276 2.558660 3.596282 23 C 8.813087 7.231804 5.651253 4.719028 5.815515 24 C 8.981316 7.639054 5.702322 4.777896 5.732282 25 C 10.334507 9.063661 7.020490 6.142932 7.002077 26 C 11.460994 10.047399 8.136037 7.274063 8.207319 27 C 12.716306 11.365970 9.369604 8.529807 9.398755 28 C 12.955047 11.788189 9.628092 8.811059 9.549141 29 C 11.975882 10.968661 8.711528 7.909247 8.541208 30 C 10.638044 9.598383 7.372915 6.539490 7.214826 31 C 14.323211 13.195159 10.999328 10.203655 10.900702 32 H 1.077153 3.124716 4.438687 5.190838 4.706598 33 H 3.141974 1.075988 2.843494 3.317128 3.999214 34 H 4.266344 3.489339 3.786313 2.786846 2.173320 35 H 5.591689 6.363422 6.136611 5.429979 3.869444 36 H 5.831384 5.200071 2.907422 2.184688 2.662629 37 H 9.656445 7.964416 6.560898 5.662737 6.774211 38 H 11.453008 9.893854 8.174678 7.318409 8.343847 39 H 13.594570 12.159126 10.247187 9.414882 10.327666 40 H 12.347336 11.495657 9.162535 8.401541 8.912009 41 H 9.913379 9.037597 6.737357 5.927993 6.480421 42 H 3.737488 3.331878 1.083380 2.173862 2.846963 43 H 4.121827 2.788803 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784704 2.381555 1.377438 0.000000 20 C 2.393445 2.722110 2.371442 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253570 2.981752 22 C 4.475790 5.647026 6.064285 5.460536 4.269864 23 C 6.406805 7.599118 8.193993 7.753772 6.631125 24 C 6.516886 7.602633 7.966546 7.359500 6.275647 25 C 7.817186 8.813716 9.057133 8.390311 7.384473 26 C 8.932714 9.965365 10.302378 9.705154 8.691428 27 C 10.153959 11.123653 11.369546 10.729169 9.772023 28 C 10.391223 11.259814 11.335124 10.601968 9.725829 29 C 9.455890 10.260472 10.221250 9.417112 8.582256 30 C 8.134808 8.996816 9.025925 8.239232 7.335575 31 C 11.748578 12.569069 12.582940 11.830875 11.007350 32 H 4.706575 4.813960 5.007577 4.962016 4.780695 33 H 4.037974 5.137482 6.063686 6.005124 5.065727 34 H 1.079162 2.124414 3.390734 3.862244 3.389825 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892706 2.680177 37 H 7.259835 8.457348 9.130678 8.761683 7.655360 38 H 8.973345 10.074201 10.549296 10.039907 8.983877 39 H 11.031541 12.025155 12.331307 11.733358 10.765480 40 H 9.872017 10.579070 10.399808 9.532330 8.788142 41 H 7.472468 8.266500 8.182428 7.322456 6.456835 42 H 4.063705 5.012009 5.101028 4.183376 2.937908 43 H 4.395573 5.620641 6.103746 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380772 0.000000 23 C 3.786459 2.420620 0.000000 24 C 3.523100 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546881 1.468077 0.000000 26 C 6.011408 4.719845 3.011788 2.500889 1.397179 27 C 7.205669 5.973454 4.392848 3.766669 2.414091 28 C 7.397391 6.315799 5.202865 4.253499 2.785636 29 C 6.454692 5.534329 4.955933 3.747018 2.414340 30 C 5.092277 4.153503 3.783451 2.471842 1.397876 31 C 8.775264 7.728058 6.605683 5.681542 4.213697 32 H 6.491698 7.731854 9.827942 9.944955 11.274136 33 H 4.645833 5.319027 6.721273 7.304538 8.753979 34 H 3.869497 4.581445 6.217320 6.556877 7.921774 35 H 5.999229 7.050548 9.126270 8.866195 9.894428 36 H 1.080597 2.085192 4.450153 3.861634 4.914793 37 H 4.829346 3.479497 1.077151 2.227078 2.930853 38 H 6.192230 4.832309 2.704945 2.735570 2.158525 39 H 8.138338 6.859892 5.045625 4.640085 3.394282 40 H 6.933634 6.173892 5.897969 4.612335 3.394989 41 H 4.460974 3.762819 4.053942 2.659028 2.141221 42 H 2.691027 3.886512 6.089346 5.901557 7.094179 43 H 2.826470 3.561693 5.291473 5.482140 6.803185 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784412 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445291 1.428062 2.447360 3.709089 32 H 12.434484 13.670137 13.855002 12.829435 11.508843 33 H 9.625351 10.974672 11.514447 10.804065 9.431888 34 H 8.922501 10.199218 10.576863 9.754715 8.413718 35 H 11.135171 12.155801 12.068030 10.938048 9.798237 36 H 6.238312 7.306443 7.293370 6.203436 4.908013 37 H 2.876397 4.206573 5.251145 5.289065 4.302188 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140717 1.079733 42 H 8.292257 9.440303 9.551290 8.536434 7.252307 43 H 7.806047 9.058885 9.422069 8.615492 7.289912 31 32 33 34 35 31 C 0.000000 32 H 15.206751 0.000000 33 H 12.933983 4.153353 0.000000 34 H 11.961160 4.989877 3.570836 0.000000 35 H 13.271851 5.609252 7.027141 4.251741 0.000000 36 H 8.608660 6.637568 5.409974 4.506866 5.821173 37 H 6.581512 10.688773 7.349300 6.961833 10.046831 38 H 4.567919 12.460946 9.366707 8.833901 11.410949 39 H 2.664446 14.569335 11.702417 11.008904 13.118496 40 H 2.667201 13.146664 11.418690 10.270956 11.058455 41 H 4.585073 10.736544 8.981003 7.865050 8.941992 42 H 10.873267 4.576695 3.828177 4.524067 6.135249 43 H 10.797528 5.146774 2.781333 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590560 2.205567 0.000000 39 H 8.304413 4.648919 2.447809 0.000000 40 H 6.525639 6.310309 4.944784 4.290253 0.000000 41 H 4.099318 4.782045 4.286275 4.943659 2.474106 42 H 2.673875 7.060798 8.459041 10.369217 8.875022 43 H 3.380084 6.114648 7.755225 9.875775 9.147375 41 42 43 41 H 0.000000 42 H 6.515765 0.000000 43 H 6.776066 1.779837 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): 0.3357452 0.0584791 0.0557241 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 2822.9051166295 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 = 2822.8698989588 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000085 0.000048 -0.000026 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1763. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1691 219. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1763. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3169 985. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000362 -0.000000116 -0.000000325 2 9 -0.000001650 0.000001434 0.000000640 3 9 0.000000113 -0.000000188 -0.000000067 4 8 -0.000001050 -0.000000002 -0.000000430 5 1 -0.000001211 0.000000343 -0.000000126 6 7 -0.000001929 -0.000000215 -0.000000930 7 7 -0.000000898 -0.000000327 -0.000000649 8 7 -0.000001171 -0.000000414 -0.000000819 9 7 0.000000569 -0.000000065 0.000000174 10 7 0.000003100 -0.000000312 0.000000866 11 6 -0.000001715 -0.000000267 -0.000000799 12 6 -0.000001669 -0.000000381 -0.000000868 13 6 -0.000000587 -0.000000526 -0.000000690 14 6 -0.000000643 -0.000000079 -0.000000336 15 6 -0.000000615 0.000000478 0.000000052 16 6 -0.000001146 0.000000667 0.000000205 17 6 -0.000001137 0.000001120 0.000000541 18 6 -0.000000629 0.000001274 0.000000748 19 6 -0.000000199 0.000000326 0.000000612 20 6 -0.000000117 0.000000641 0.000000258 21 6 -0.000000016 0.000000016 -0.000000172 22 6 -0.000000049 -0.000000266 -0.000000107 23 6 -0.000000109 -0.000000157 -0.000000103 24 6 0.000000626 -0.000000219 0.000000171 25 6 0.000001100 -0.000000201 0.000000180 26 6 0.000001105 -0.000000254 0.000000186 27 6 0.000001613 -0.000000365 0.000000295 28 6 0.000002146 -0.000000247 0.000000528 29 6 0.000002172 -0.000000192 0.000000569 30 6 0.000001617 -0.000000179 0.000000452 31 6 0.000002662 -0.000000264 0.000000773 32 1 -0.000001665 -0.000000163 -0.000000739 33 1 -0.000001841 -0.000000391 -0.000001030 34 1 -0.000001484 0.000000715 0.000000090 35 1 -0.000000716 0.000001419 0.000000961 36 1 0.000000329 -0.000000089 0.000000030 37 1 -0.000000119 -0.000000205 -0.000000191 38 1 0.000000687 -0.000000303 0.000000005 39 1 0.000001612 -0.000000357 0.000000305 40 1 0.000002552 -0.000000164 0.000000775 41 1 0.000001637 -0.000000119 0.000000486 42 1 -0.000000246 -0.000000608 -0.000000616 43 1 -0.000000669 -0.000000799 -0.000000904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003100 RMS 0.000000891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000051 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= 5.46D-12 DEPred=-2.36D-11 R=-2.31D-01 Trust test=-2.31D-01 RLast= 1.89D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07559 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-4.56310371D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44468 0.55532 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 -0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 0.00000 0.00000 -0.00000 0.00000 3.18442 R3 2.54229 0.00000 -0.00000 0.00000 0.00000 2.54229 R4 2.58817 -0.00000 -0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 0.00000 -0.00000 0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 -0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 -0.00000 -0.00000 0.00000 -0.00000 2.54132 R12 2.71830 0.00000 -0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 -0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 -0.00000 0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 -0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 -0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 0.00000 0.00000 -0.00000 0.00000 2.63478 R24 2.62752 -0.00000 -0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 -0.00000 -0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 -0.00000 -0.00000 0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 -0.00000 0.00000 -0.00000 2.05050 R30 2.57459 -0.00000 -0.00000 0.00000 -0.00000 2.57459 R31 2.60928 0.00000 0.00000 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0.00000 2.10600 A60 2.07250 -0.00000 -0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 -0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 0.00000 -0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 0.00000 -0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 -0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 -0.00000 0.00000 2.09432 A67 2.08902 -0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 -0.00000 0.00000 -0.00000 2.09261 A69 2.10156 0.00000 -0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 -0.00000 0.00000 2.10491 A71 2.07750 0.00000 -0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 -0.00000 0.00000 -0.00000 2.10078 A73 3.14096 0.00000 -0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 -0.00000 -0.00000 -0.00000 3.14132 D1 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08383 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D4 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0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 -0.00000 0.00000 3.13805 D60 -0.06331 0.00000 -0.00000 0.00000 0.00000 -0.06331 D61 0.06371 0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 0.00000 -0.00000 0.00000 -0.00000 -3.13765 D63 -3.10149 -0.00000 -0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 0.00000 0.00000 -0.00000 0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 -0.00000 -0.00000 0.00000 -0.00000 3.03552 D69 3.03706 -0.00000 -0.00000 0.00000 0.00000 3.03706 D70 -0.04932 -0.00000 -0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 -0.00000 0.00000 -3.10669 D73 -3.06735 -0.00000 -0.00000 0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 -0.00000 0.00000 0.01637 D75 0.00507 0.00000 -0.00000 0.00000 0.00000 0.00507 D76 3.13564 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12823 0.00000 -0.00001 0.00000 -0.00001 -3.12824 D78 0.00235 -0.00000 -0.00000 -0.00000 -0.00000 0.00234 D79 -3.07497 -0.00000 -0.00005 -0.00000 -0.00005 -3.07502 D80 0.06717 -0.00000 -0.00005 -0.00000 -0.00005 0.06712 D81 0.07822 -0.00000 -0.00005 0.00000 -0.00005 0.07817 D82 -3.06283 -0.00000 -0.00005 0.00000 -0.00005 -3.06288 D83 -3.13840 0.00000 0.00000 -0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 -0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 -0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 -0.00001 -0.00000 -0.00001 -3.13319 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 -0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 -0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 -0.00000 0.00000 -0.00000 -3.14069 D93 3.13501 0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00475 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14128 D97 3.13874 0.00000 0.00000 -0.00000 0.00000 3.13874 D98 -0.00214 0.00000 0.00000 -0.00000 0.00000 -0.00214 D99 0.00123 0.00000 -0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 -0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 -0.00000 0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 -0.00000 0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00004 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 0.000031 0.000004 NO Predicted change in Energy=-2.518145D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233470 5.334818 7.763214 2 9 0 -0.209878 7.357467 1.458843 3 9 0 3.035396 10.100012 4.839445 4 8 0 2.786672 5.893093 5.091416 5 1 0 1.841212 5.708171 5.039598 6 7 0 4.846986 6.242485 1.499959 7 7 0 4.806166 8.242545 2.548197 8 7 0 4.711674 7.233155 3.441763 9 7 0 1.918372 7.707937 8.768186 10 7 0 -0.159765 9.190521 15.909508 11 6 0 4.889054 7.595862 1.403999 12 6 0 4.725126 6.052915 2.797280 13 6 0 4.466992 7.506985 4.832559 14 6 0 2.978494 7.285975 5.179772 15 6 0 2.077014 8.054428 4.163792 16 6 0 1.283489 7.344931 3.263289 17 6 0 0.549888 8.050027 2.326598 18 6 0 0.525052 9.443467 2.307306 19 6 0 1.348625 10.127442 3.174047 20 6 0 2.124195 9.440051 4.058440 21 6 0 2.626815 7.812876 6.505994 22 6 0 2.252293 7.097362 7.625952 23 6 0 1.777278 5.495467 9.377437 24 6 0 1.657972 6.836585 9.749516 25 6 0 1.270648 7.320232 11.080424 26 6 0 1.068402 6.441365 12.147569 27 6 0 0.700318 6.918353 13.391496 28 6 0 0.530014 8.292023 13.583792 29 6 0 0.732243 9.179786 12.523067 30 6 0 1.099783 8.692671 11.283586 31 6 0 0.149372 8.788415 14.867564 32 1 0 4.989788 8.118154 0.467344 33 1 0 4.646967 5.111121 3.311737 34 1 0 1.269192 6.266407 3.229059 35 1 0 -0.182927 9.937140 1.649699 36 1 0 2.643804 8.886337 6.628801 37 1 0 1.608231 4.622607 9.985543 38 1 0 1.201769 5.377086 12.017796 39 1 0 0.545726 6.235933 14.214101 40 1 0 0.599875 10.240730 12.676265 41 1 0 1.258040 9.368505 10.456527 42 1 0 4.749551 8.536195 5.018571 43 1 0 5.061614 6.838366 5.451948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057348 0.000000 3 F 5.647883 5.429717 0.000000 4 O 2.784998 4.931460 4.221790 0.000000 5 H 2.776931 4.443980 4.555700 0.964768 0.000000 6 N 6.847094 5.178489 5.414290 4.155181 4.674314 7 N 6.501542 5.208719 3.440294 4.008272 4.628292 8 N 5.331053 5.307458 3.603094 2.867535 3.621907 9 N 2.596334 7.620944 4.733368 4.191210 4.231712 10 N 9.325027 14.566548 11.557790 11.686986 11.588167 11 C 7.252866 5.104796 4.637791 4.573452 5.105908 12 C 5.602189 5.277077 4.837832 3.007691 3.669306 13 C 4.277344 5.768660 2.961975 2.344169 3.189564 14 C 3.322085 4.900627 2.835112 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515464 16 C 5.019197 2.342292 3.625453 2.776588 2.478974 17 C 6.305838 1.345320 4.085901 4.159300 3.809485 18 C 7.040356 2.368841 3.625549 5.046914 4.811458 19 C 6.694225 3.611595 2.370549 4.865593 4.822124 20 C 5.530844 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645538 4.170585 2.856518 2.964467 23 C 1.685121 8.373766 6.586202 4.421194 4.343521 24 C 2.555758 8.514426 6.054424 4.884879 4.846672 25 C 3.984066 9.734895 7.056297 6.340605 6.278205 26 C 4.669519 10.803801 8.406155 7.283019 7.187355 27 C 6.044476 11.975370 9.418764 8.619476 8.515889 28 C 6.747293 12.183400 9.274123 9.108668 9.022127 29 C 6.300291 11.252800 8.073994 8.381675 8.323715 30 C 4.995342 10.001178 6.874166 7.001871 6.960197 31 C 8.169613 13.489643 10.517252 10.531444 10.437391 32 H 8.280940 5.347732 5.182921 5.584500 6.052029 33 H 5.068595 5.662882 5.460777 2.690620 3.348767 34 H 4.728240 2.551809 4.517670 2.431148 1.979112 35 H 8.024675 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197304 3.368007 3.642864 37 H 2.415970 9.137264 7.649907 5.191853 5.069033 38 H 4.378089 10.835412 8.786179 7.124109 7.015252 39 H 6.728628 12.826746 10.440964 9.400147 9.280535 40 H 7.132649 11.610318 8.207759 9.011879 8.966811 41 H 4.947326 9.335812 5.936809 6.572642 6.563631 42 H 4.910453 6.217476 2.327216 3.293051 4.056673 43 H 3.949811 6.633475 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971916 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528003 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802109 14.340058 13 C 3.584631 2.423716 1.438460 4.693080 12.121879 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177075 2.852587 4.620137 12.010651 16 C 4.125922 3.704905 3.434647 5.553264 12.861416 17 C 4.734511 4.266388 4.385355 6.594227 13.649167 18 C 5.438493 4.452884 4.868293 6.833475 13.621778 19 C 5.489444 3.987370 4.445073 6.121520 12.858655 20 C 4.917707 3.302699 3.456260 5.022379 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855351 1.337537 8.877874 23 C 8.487391 7.959844 6.845617 2.299155 7.750710 24 C 8.864421 7.984163 7.019268 1.337936 6.840371 25 C 10.282852 9.281673 8.378388 2.432346 5.372533 26 C 11.299950 10.457681 9.470556 3.707679 4.818551 27 C 12.611911 11.669988 10.732533 4.845832 3.498982 28 C 12.994456 11.835214 11.021263 5.045667 2.586899 29 C 12.127150 10.815420 10.104223 4.203852 3.501967 30 C 10.759382 9.499837 8.756148 2.822592 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313439 33 H 2.145351 3.227097 2.126999 6.630348 14.087229 34 H 3.973785 4.108391 3.581973 5.760328 13.091453 35 H 6.242830 5.345091 5.871980 7.749688 14.279360 36 H 6.176486 4.662790 4.143224 2.547910 9.699693 37 H 9.225978 8.868194 7.698531 3.331277 7.686678 38 H 11.165188 10.529760 9.450544 4.062801 5.616180 39 H 13.422008 12.580587 11.592793 5.805940 3.478751 40 H 12.606892 11.147349 10.546489 4.840099 3.483368 41 H 10.142615 8.740633 8.105197 2.458459 5.637096 42 H 4.201337 2.488410 2.045891 4.770869 11.964198 43 H 4.002419 3.235544 2.078259 4.651189 11.922919 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242962 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705582 3.552965 2.559184 1.394264 17 C 4.459351 4.652162 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698575 5.305138 4.397916 3.841008 2.409882 20 C 4.253415 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524658 3.588276 2.558660 3.596283 23 C 8.813087 7.231807 5.651254 4.719029 5.815515 24 C 8.981317 7.639056 5.702324 4.777897 5.732282 25 C 10.334506 9.063663 7.020491 6.142932 7.002076 26 C 11.461001 10.047410 8.136051 7.274065 8.207312 27 C 12.716312 11.365979 9.369616 8.529809 9.398749 28 C 12.955046 11.788190 9.628092 8.811058 9.549139 29 C 11.975874 10.968654 8.711516 7.909245 8.541213 30 C 10.638035 9.598376 7.372902 6.539488 7.214832 31 C 14.323209 13.195160 10.999328 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489340 3.786313 2.786846 2.173320 35 H 5.591685 6.363421 6.136611 5.429979 3.869444 36 H 5.831383 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964417 6.560898 5.662737 6.774211 38 H 11.453022 9.893873 8.174704 7.318415 8.343836 39 H 13.594580 12.159140 10.247206 9.414885 10.327656 40 H 12.347322 11.495645 9.162514 8.401537 8.912018 41 H 9.913364 9.037582 6.737331 5.927988 6.480434 42 H 3.737488 3.331878 1.083380 2.173862 2.846963 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253570 2.981752 22 C 4.475790 5.647026 6.064286 5.460536 4.269864 23 C 6.406804 7.599117 8.193992 7.753771 6.631125 24 C 6.516886 7.602631 7.966545 7.359499 6.275647 25 C 7.817184 8.813714 9.057132 8.390310 7.384472 26 C 8.932700 9.965346 10.302360 9.705142 8.691423 27 C 10.153946 11.123636 11.369528 10.729157 9.772017 28 C 10.391222 11.259812 11.335121 10.601965 9.725827 29 C 9.455900 10.260486 10.221263 9.417120 8.582259 30 C 8.134821 8.996833 9.025941 8.239242 7.335580 31 C 11.748576 12.569067 12.582936 11.830871 11.007348 32 H 4.706573 4.813956 5.007572 4.962011 4.780691 33 H 4.037975 5.137482 6.063686 6.005123 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389825 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259835 8.457348 9.130678 8.761682 7.655360 38 H 8.973321 10.074169 10.549266 10.039888 8.983869 39 H 11.031521 12.025127 12.331280 11.733340 10.765472 40 H 9.872036 10.579096 10.399834 9.532345 8.788148 41 H 7.472494 8.266535 8.182462 7.322479 6.456846 42 H 4.063706 5.012010 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103746 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380772 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011411 4.719847 3.011788 2.500890 1.397179 27 C 7.205671 5.973455 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202866 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153502 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213697 32 H 6.491697 7.731853 9.827942 9.944955 11.274136 33 H 4.645834 5.319029 6.721276 7.304541 8.753982 34 H 3.869497 4.581445 6.217318 6.556876 7.921773 35 H 5.999229 7.050548 9.126269 8.866194 9.894426 36 H 1.080597 2.085192 4.450153 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930855 38 H 6.192236 4.832313 2.704944 2.735571 2.158525 39 H 8.138341 6.859894 5.045625 4.640085 3.394282 40 H 6.933629 6.173890 5.897971 4.612335 3.394989 41 H 4.460968 3.762816 4.053944 2.659028 2.141221 42 H 2.691027 3.886512 6.089346 5.901557 7.094180 43 H 2.826470 3.561693 5.291475 5.482142 6.803188 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447360 3.709089 32 H 12.434490 13.670141 13.854999 12.829427 11.508835 33 H 9.625363 10.974683 11.514450 10.804059 9.431882 34 H 8.922486 10.199205 10.576862 9.754726 8.413731 35 H 11.135149 12.155780 12.068026 10.938064 9.798256 36 H 6.238316 7.306445 7.293368 6.203431 4.908007 37 H 2.876397 4.206575 5.251149 5.289070 4.302192 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292273 9.440316 9.551289 8.536418 7.252289 43 H 7.806068 9.058903 9.422071 8.615476 7.289894 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933986 4.153353 0.000000 34 H 11.961158 4.989876 3.570838 0.000000 35 H 13.271847 5.609247 7.027141 4.251741 0.000000 36 H 8.608658 6.637567 5.409975 4.506865 5.821173 37 H 6.581516 10.688773 7.349302 6.961832 10.046830 38 H 4.567918 12.460958 9.366728 8.833875 11.410912 39 H 2.664446 14.569343 11.702433 11.008882 13.118463 40 H 2.667201 13.146650 11.418679 10.270975 11.058486 41 H 4.585073 10.736530 8.980989 7.865076 8.942032 42 H 10.873266 4.576695 3.828176 4.524067 6.135249 43 H 10.797529 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590568 2.205562 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525630 6.310315 4.944784 4.290253 0.000000 41 H 4.099306 4.782051 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459071 10.369239 8.874995 43 H 3.380085 6.114648 7.755263 9.875804 9.147347 41 42 43 41 H 0.000000 42 H 6.515731 0.000000 43 H 6.776031 1.779837 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): 0.3357451 0.0584791 0.0557241 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 2822.9051756547 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 = 2822.8699579815 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000047 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2129. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 2814 2567. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2129. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1987 721. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000489 -0.000000141 -0.000000352 2 9 -0.000001627 0.000001467 0.000000665 3 9 0.000000180 -0.000000099 -0.000000009 4 8 -0.000001068 -0.000000001 -0.000000393 5 1 -0.000001171 0.000000342 -0.000000125 6 7 -0.000001993 -0.000000232 -0.000000923 7 7 -0.000001032 -0.000000339 -0.000000684 8 7 -0.000001104 -0.000000445 -0.000000770 9 7 0.000000561 -0.000000089 0.000000117 10 7 0.000003103 -0.000000312 0.000000865 11 6 -0.000001571 -0.000000248 -0.000000785 12 6 -0.000001693 -0.000000359 -0.000000912 13 6 -0.000000597 -0.000000530 -0.000000666 14 6 -0.000000596 -0.000000084 -0.000000325 15 6 -0.000000659 0.000000447 0.000000043 16 6 -0.000001149 0.000000729 0.000000200 17 6 -0.000001139 0.000001087 0.000000526 18 6 -0.000000642 0.000001207 0.000000738 19 6 -0.000000191 0.000000435 0.000000588 20 6 -0.000000195 0.000000532 0.000000226 21 6 -0.000000019 -0.000000069 -0.000000140 22 6 0.000000039 -0.000000162 -0.000000084 23 6 -0.000000016 -0.000000164 -0.000000088 24 6 0.000000549 -0.000000207 0.000000106 25 6 0.000001106 -0.000000202 0.000000214 26 6 0.000001116 -0.000000258 0.000000178 27 6 0.000001636 -0.000000312 0.000000329 28 6 0.000002145 -0.000000260 0.000000534 29 6 0.000002132 -0.000000201 0.000000590 30 6 0.000001611 -0.000000181 0.000000445 31 6 0.000002668 -0.000000284 0.000000738 32 1 -0.000001664 -0.000000164 -0.000000740 33 1 -0.000001853 -0.000000389 -0.000001013 34 1 -0.000001488 0.000000738 0.000000096 35 1 -0.000000722 0.000001414 0.000000956 36 1 0.000000346 -0.000000096 0.000000026 37 1 -0.000000112 -0.000000206 -0.000000189 38 1 0.000000719 -0.000000305 0.000000005 39 1 0.000001632 -0.000000348 0.000000303 40 1 0.000002534 -0.000000175 0.000000769 41 1 0.000001610 -0.000000122 0.000000471 42 1 -0.000000227 -0.000000620 -0.000000620 43 1 -0.000000669 -0.000000793 -0.000000912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000024 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= 1.27D-11 DEPred=-2.52D-11 R=-5.06D-01 Trust test=-5.06D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-3.88931323D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57459 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 -0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23218 A52 1.99684 -0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 -0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 0.00000 0.00000 0.00000 0.00000 3.13363 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 -0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35855 0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 -0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 0.00000 0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 0.00000 0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 -0.00000 0.00000 0.00000 0.00000 0.09162 D46 -3.03115 0.00000 0.00000 0.00000 0.00000 -3.03115 D47 -1.97013 0.00000 0.00000 -0.00000 -0.00000 -1.97013 D48 1.19028 0.00000 0.00000 0.00000 0.00000 1.19028 D49 2.21915 -0.00000 0.00000 -0.00000 -0.00000 2.21915 D50 -0.90362 0.00000 0.00000 0.00000 0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 -0.00000 0.00000 0.00000 0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D57 -3.00153 0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 -0.00000 0.00000 -0.00000 -0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 0.00000 0.00000 0.06371 D62 -3.13765 0.00000 0.00000 0.00000 0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10669 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07502 -0.00000 0.00000 -0.00000 -0.00000 -3.07502 D80 0.06712 -0.00000 0.00000 -0.00000 -0.00000 0.06712 D81 0.07817 -0.00000 0.00000 -0.00000 -0.00000 0.07816 D82 -3.06288 -0.00000 0.00000 -0.00000 -0.00000 -3.06288 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.844124D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233470 5.334817 7.763214 2 9 0 -0.209879 7.357467 1.458843 3 9 0 3.035397 10.100012 4.839444 4 8 0 2.786673 5.893093 5.091416 5 1 0 1.841212 5.708171 5.039599 6 7 0 4.846985 6.242486 1.499958 7 7 0 4.806165 8.242546 2.548196 8 7 0 4.711675 7.233156 3.441763 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159766 9.190521 15.909508 11 6 0 4.889053 7.595862 1.403999 12 6 0 4.725127 6.052916 2.797279 13 6 0 4.466992 7.506986 4.832559 14 6 0 2.978495 7.285975 5.179772 15 6 0 2.077014 8.054428 4.163792 16 6 0 1.283489 7.344931 3.263290 17 6 0 0.549888 8.050027 2.326599 18 6 0 0.525052 9.443466 2.307306 19 6 0 1.348625 10.127441 3.174047 20 6 0 2.124195 9.440051 4.058440 21 6 0 2.626815 7.812876 6.505994 22 6 0 2.252293 7.097362 7.625952 23 6 0 1.777278 5.495467 9.377437 24 6 0 1.657972 6.836584 9.749517 25 6 0 1.270648 7.320232 11.080424 26 6 0 1.068400 6.441365 12.147569 27 6 0 0.700316 6.918353 13.391495 28 6 0 0.530013 8.292024 13.583792 29 6 0 0.732245 9.179786 12.523067 30 6 0 1.099785 8.692671 11.283586 31 6 0 0.149371 8.788415 14.867563 32 1 0 4.989786 8.118155 0.467344 33 1 0 4.646968 5.111122 3.311736 34 1 0 1.269192 6.266407 3.229060 35 1 0 -0.182927 9.937140 1.649700 36 1 0 2.643804 8.886337 6.628801 37 1 0 1.608232 4.622606 9.985543 38 1 0 1.201766 5.377086 12.017796 39 1 0 0.545723 6.235933 14.214101 40 1 0 0.599878 10.240730 12.676266 41 1 0 1.258043 9.368505 10.456527 42 1 0 4.749551 8.536195 5.018571 43 1 0 5.061615 6.838366 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057348 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776930 4.443981 4.555700 0.964768 0.000000 6 N 6.847094 5.178489 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008272 4.628293 8 N 5.331053 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620943 4.733369 4.191210 4.231711 10 N 9.325027 14.566548 11.557791 11.686986 11.588166 11 C 7.252866 5.104796 4.637789 4.573452 5.105909 12 C 5.602189 5.277077 4.837831 3.007692 3.669307 13 C 4.277344 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514045 3.610039 2.357841 2.456719 2.515465 16 C 5.019197 2.342292 3.625453 2.776587 2.478975 17 C 6.305839 1.345320 4.085901 4.159300 3.809485 18 C 7.040357 2.368841 3.625549 5.046914 4.811459 19 C 6.694225 3.611595 2.370548 4.865592 4.822124 20 C 5.530844 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645538 4.170586 2.856519 2.964466 23 C 1.685122 8.373766 6.586203 4.421195 4.343520 24 C 2.555758 8.514426 6.054426 4.884879 4.846671 25 C 3.984066 9.734894 7.056298 6.340606 6.278204 26 C 4.669519 10.803800 8.406156 7.283019 7.187354 27 C 6.044476 11.975369 9.418765 8.619476 8.515888 28 C 6.747293 12.183399 9.274124 9.108668 9.022127 29 C 6.300291 11.252800 8.073995 8.381675 8.323714 30 C 4.995342 10.001178 6.874167 7.001872 6.960196 31 C 8.169613 13.489642 10.517253 10.531444 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068596 5.662882 5.460776 2.690620 3.348767 34 H 4.728240 2.551809 4.517670 2.431148 1.979113 35 H 8.024675 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137264 7.649908 5.191854 5.069032 38 H 4.378089 10.835411 8.786180 7.124110 7.015250 39 H 6.728628 12.826744 10.440965 9.400148 9.280534 40 H 7.132649 11.610318 8.207760 9.011880 8.966810 41 H 4.947325 9.335812 5.936810 6.572642 6.563630 42 H 4.910453 6.217476 2.327216 3.293051 4.056673 43 H 3.949812 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340058 13 C 3.584631 2.423716 1.438460 4.693080 12.121880 14 C 4.256894 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177075 2.852587 4.620137 12.010651 16 C 4.125921 3.704905 3.434647 5.553264 12.861416 17 C 4.734510 4.266388 4.385355 6.594227 13.649167 18 C 5.438492 4.452883 4.868293 6.833475 13.621778 19 C 5.489442 3.987368 4.445072 6.121520 12.858655 20 C 4.917706 3.302698 3.456259 5.022379 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487391 7.959845 6.845617 2.299156 7.750711 24 C 8.864422 7.984163 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378389 2.432346 5.372533 26 C 11.299950 10.457681 9.470557 3.707679 4.818551 27 C 12.611912 11.669988 10.732534 4.845832 3.498982 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127149 10.815419 10.104223 4.203852 3.501967 30 C 10.759382 9.499837 8.756148 2.822592 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973785 4.108391 3.581973 5.760327 13.091453 35 H 6.242829 5.345090 5.871980 7.749688 14.279359 36 H 6.176486 4.662789 4.143225 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686678 38 H 11.165189 10.529761 9.450545 4.062801 5.616180 39 H 13.422009 12.580588 11.592794 5.805940 3.478751 40 H 12.606892 11.147349 10.546489 4.840099 3.483368 41 H 10.142614 8.740632 8.105197 2.458458 5.637096 42 H 4.201337 2.488410 2.045891 4.770870 11.964198 43 H 4.002419 3.235544 2.078259 4.651190 11.922920 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705582 3.552965 2.559184 1.394264 17 C 4.459350 4.652162 4.681713 3.823938 2.389019 18 C 4.824325 5.420012 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452870 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231807 5.651255 4.719029 5.815515 24 C 8.981317 7.639056 5.702324 4.777897 5.732282 25 C 10.334507 9.063664 7.020492 6.142932 7.002076 26 C 11.461001 10.047411 8.136052 7.274066 8.207312 27 C 12.716313 11.365980 9.369617 8.529810 9.398749 28 C 12.955046 11.788190 9.628092 8.811059 9.549139 29 C 11.975874 10.968654 8.711516 7.909245 8.541213 30 C 10.638035 9.598376 7.372902 6.539488 7.214832 31 C 14.323209 13.195160 10.999328 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489340 3.786313 2.786846 2.173320 35 H 5.591684 6.363421 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964418 6.560899 5.662737 6.774211 38 H 11.453023 9.893874 8.174705 7.318415 8.343836 39 H 13.594581 12.159142 10.247207 9.414886 10.327656 40 H 12.347321 11.495645 9.162514 8.401537 8.912018 41 H 9.913363 9.037582 6.737331 5.927988 6.480434 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475790 5.647026 6.064286 5.460536 4.269865 23 C 6.406804 7.599117 8.193993 7.753771 6.631125 24 C 6.516885 7.602631 7.966545 7.359500 6.275648 25 C 7.817184 8.813714 9.057132 8.390310 7.384473 26 C 8.932699 9.965345 10.302360 9.705142 8.691423 27 C 10.153946 11.123635 11.369528 10.729157 9.772017 28 C 10.391221 11.259812 11.335121 10.601965 9.725827 29 C 9.455900 10.260487 10.221264 9.417120 8.582260 30 C 8.134821 8.996833 9.025941 8.239242 7.335580 31 C 11.748576 12.569066 12.582936 11.830871 11.007348 32 H 4.706572 4.813955 5.007571 4.962008 4.780689 33 H 4.037975 5.137482 6.063685 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857247 4.845082 3.892705 2.680177 37 H 7.259835 8.457348 9.130678 8.761682 7.655360 38 H 8.973320 10.074168 10.549265 10.039887 8.983869 39 H 11.031520 12.025126 12.331279 11.733340 10.765472 40 H 9.872036 10.579097 10.399834 9.532346 8.788148 41 H 7.472494 8.266536 8.182463 7.322480 6.456846 42 H 4.063706 5.012010 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011788 2.500890 1.397179 27 C 7.205671 5.973455 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153502 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213698 32 H 6.491696 7.731853 9.827942 9.944955 11.274135 33 H 4.645834 5.319029 6.721277 7.304542 8.753983 34 H 3.869497 4.581445 6.217318 6.556875 7.921772 35 H 5.999229 7.050548 9.126269 8.866194 9.894425 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192237 4.832313 2.704944 2.735571 2.158525 39 H 8.138341 6.859894 5.045625 4.640085 3.394282 40 H 6.933629 6.173890 5.897971 4.612335 3.394989 41 H 4.460968 3.762816 4.053944 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901558 7.094180 43 H 2.826470 3.561694 5.291475 5.482143 6.803188 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434490 13.670141 13.854999 12.829426 11.508835 33 H 9.625364 10.974684 11.514451 10.804060 9.431882 34 H 8.922485 10.199204 10.576861 9.754726 8.413730 35 H 11.135148 12.155779 12.068026 10.938064 9.798256 36 H 6.238316 7.306446 7.293368 6.203431 4.908007 37 H 2.876397 4.206575 5.251150 5.289071 4.302193 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292273 9.440317 9.551289 8.536418 7.252289 43 H 7.806070 9.058904 9.422071 8.615476 7.289894 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933986 4.153353 0.000000 34 H 11.961158 4.989876 3.570838 0.000000 35 H 13.271847 5.609245 7.027140 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821172 37 H 6.581516 10.688773 7.349303 6.961831 10.046830 38 H 4.567918 12.460959 9.366730 8.833874 11.410911 39 H 2.664446 14.569343 11.702434 11.008881 13.118461 40 H 2.667201 13.146649 11.418679 10.270975 11.058486 41 H 4.585073 10.736529 8.980989 7.865076 8.942033 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797530 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590568 2.205562 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525630 6.310316 4.944784 4.290253 0.000000 41 H 4.099306 4.782051 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459072 10.369240 8.874994 43 H 3.380085 6.114649 7.755265 9.875806 9.147347 41 42 43 41 H 0.000000 42 H 6.515730 0.000000 43 H 6.776030 1.779838 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): 0.3357451 0.0584791 0.0557241 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 2822.9051744169 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 = 2822.8699567427 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1452. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2065 306. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1282. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2772 97. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 1 cycles NFock= 1 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 -0.000000531 -0.000000131 -0.000000256 2 9 -0.000001635 0.000001444 0.000000631 3 9 0.000000276 -0.000000020 0.000000107 4 8 -0.000001073 0.000000027 -0.000000361 5 1 -0.000001171 0.000000330 -0.000000151 6 7 -0.000001967 -0.000000244 -0.000000935 7 7 -0.000001034 -0.000000365 -0.000000676 8 7 -0.000001134 -0.000000423 -0.000000785 9 7 0.000000563 -0.000000144 0.000000148 10 7 0.000003118 -0.000000331 0.000000841 11 6 -0.000001543 -0.000000247 -0.000000775 12 6 -0.000001710 -0.000000345 -0.000000901 13 6 -0.000000626 -0.000000510 -0.000000658 14 6 -0.000000613 -0.000000046 -0.000000361 15 6 -0.000000614 0.000000310 0.000000107 16 6 -0.000001098 0.000000724 0.000000229 17 6 -0.000001145 0.000001144 0.000000533 18 6 -0.000000695 0.000001108 0.000000696 19 6 -0.000000250 0.000000728 0.000000526 20 6 -0.000000249 0.000000330 0.000000190 21 6 -0.000000041 -0.000000109 -0.000000083 22 6 0.000000044 -0.000000136 -0.000000104 23 6 0.000000019 -0.000000178 -0.000000171 24 6 0.000000568 -0.000000151 0.000000034 25 6 0.000001100 -0.000000214 0.000000221 26 6 0.000001154 -0.000000263 0.000000129 27 6 0.000001669 -0.000000389 0.000000334 28 6 0.000002154 -0.000000286 0.000000512 29 6 0.000002121 -0.000000138 0.000000526 30 6 0.000001600 -0.000000212 0.000000395 31 6 0.000002621 -0.000000224 0.000000877 32 1 -0.000001656 -0.000000165 -0.000000743 33 1 -0.000001859 -0.000000394 -0.000001008 34 1 -0.000001490 0.000000752 0.000000095 35 1 -0.000000704 0.000001404 0.000000962 36 1 0.000000352 -0.000000111 0.000000022 37 1 -0.000000109 -0.000000176 -0.000000210 38 1 0.000000737 -0.000000286 0.000000019 39 1 0.000001649 -0.000000347 0.000000326 40 1 0.000002508 -0.000000158 0.000000778 41 1 0.000001585 -0.000000125 0.000000477 42 1 -0.000000227 -0.000000640 -0.000000627 43 1 -0.000000663 -0.000000794 -0.000000912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003118 RMS 0.000000887 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 0.000000040 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 Trust test= 0.00D+00 RLast= 4.68D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-4.04792760D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 -0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 -0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 -0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 -0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 -0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 -0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 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2.09310 A64 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 -0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 -0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D2 3.08384 -0.00000 0.00000 -0.00001 -0.00001 3.08383 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13363 0.00000 0.00000 -0.00001 -0.00001 3.13362 D5 -2.85364 -0.00000 0.00000 0.00000 0.00000 -2.85363 D6 -0.77750 0.00000 0.00000 0.00000 0.00000 -0.77749 D7 1.29197 0.00000 0.00000 0.00001 0.00001 1.29198 D8 0.00376 -0.00000 0.00000 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-3.08262 0.00000 0.00000 0.00001 0.00001 -3.08261 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88379 D32 -2.93628 -0.00000 0.00000 -0.00001 -0.00001 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00001 -0.00001 -0.85800 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98597 D38 1.24473 -0.00000 0.00000 -0.00001 -0.00001 1.24473 D39 -0.06819 -0.00000 0.00000 -0.00001 -0.00001 -0.06820 D40 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11766 D41 1.95647 -0.00000 0.00000 -0.00001 -0.00001 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 -0.00001 -0.00001 -2.20338 D44 1.03035 -0.00000 0.00000 -0.00000 -0.00000 1.03035 D45 0.09162 0.00000 0.00000 0.00000 0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 0.00000 0.00000 -3.03115 D47 -1.97013 0.00000 0.00000 0.00001 0.00001 -1.97013 D48 1.19028 0.00000 0.00000 0.00000 0.00000 1.19029 D49 2.21915 0.00000 0.00000 0.00000 0.00000 2.21915 D50 -0.90362 0.00000 0.00000 0.00000 0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 0.00000 0.00000 -0.00963 D53 -0.02929 0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 -0.00000 -0.00000 3.04242 D55 0.04918 -0.00000 0.00000 -0.00000 -0.00000 0.04918 D56 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 -0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 0.00000 0.00000 -0.06331 D61 0.06371 -0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 0.00000 0.00000 0.00000 0.00000 -3.13765 D63 -3.10149 0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 -0.00001 -0.00001 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01636 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 -0.00000 -0.00000 3.13564 D77 -3.12824 -0.00000 0.00000 0.00001 0.00001 -3.12822 D78 0.00234 0.00000 0.00000 0.00001 0.00001 0.00235 D79 -3.07502 0.00000 0.00000 0.00010 0.00010 -3.07492 D80 0.06712 0.00000 0.00000 0.00010 0.00010 0.06721 D81 0.07816 0.00000 0.00000 0.00010 0.00010 0.07827 D82 -3.06288 0.00000 0.00000 0.00010 0.00010 -3.06278 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 0.00001 0.00001 0.00896 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13319 0.00000 0.00000 0.00001 0.00001 -3.13318 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00001 -0.00001 3.13501 D94 -0.00474 -0.00000 0.00000 -0.00001 -0.00001 -0.00475 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000393 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-2.996679D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233427 5.334818 7.763205 2 9 0 -0.209859 7.357515 1.458813 3 9 0 3.035414 10.100012 4.839456 4 8 0 2.786641 5.893095 5.091410 5 1 0 1.841178 5.708185 5.039585 6 7 0 4.846986 6.242457 1.499971 7 7 0 4.806183 8.242519 2.548206 8 7 0 4.711671 7.233132 3.441772 9 7 0 1.918358 7.707939 8.768185 10 7 0 -0.159734 9.190512 15.909523 11 6 0 4.889074 7.595833 1.404010 12 6 0 4.725113 6.052891 2.797290 13 6 0 4.466982 7.506967 4.832567 14 6 0 2.978480 7.285974 5.179770 15 6 0 2.077016 8.054441 4.163787 16 6 0 1.283492 7.344956 3.263274 17 6 0 0.549907 8.050063 2.326579 18 6 0 0.525085 9.443503 2.307292 19 6 0 1.348657 10.127466 3.174043 20 6 0 2.124212 9.440064 4.058441 21 6 0 2.626801 7.812876 6.505992 22 6 0 2.252269 7.097363 7.625948 23 6 0 1.777245 5.495469 9.377430 24 6 0 1.657955 6.836586 9.749514 25 6 0 1.270642 7.320232 11.080425 26 6 0 1.068508 6.441372 12.147597 27 6 0 0.700433 6.918357 13.391527 28 6 0 0.530025 8.292019 13.583799 29 6 0 0.732142 9.179774 12.523047 30 6 0 1.099675 8.692662 11.283563 31 6 0 0.149393 8.788408 14.867575 32 1 0 4.989823 8.118123 0.467355 33 1 0 4.646937 5.111098 3.311748 34 1 0 1.269184 6.266433 3.229039 35 1 0 -0.182882 9.937186 1.649680 36 1 0 2.643803 8.886336 6.628803 37 1 0 1.608184 4.622610 9.985535 38 1 0 1.201965 5.377101 12.017843 39 1 0 0.545931 6.235944 14.214154 40 1 0 0.599694 10.240711 12.676227 41 1 0 1.257847 9.368490 10.456483 42 1 0 4.749552 8.536173 5.018579 43 1 0 5.061593 6.838341 5.451960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057358 0.000000 3 F 5.647882 5.429717 0.000000 4 O 2.784997 4.931460 4.221791 0.000000 5 H 2.776935 4.443981 4.555700 0.964768 0.000000 6 N 6.847088 5.178487 5.414304 4.155180 4.674312 7 N 6.501540 5.208713 3.440310 4.008271 4.628291 8 N 5.331048 5.307453 3.603104 2.867533 3.621905 9 N 2.596335 7.620959 4.733364 4.191210 4.231717 10 N 9.325025 14.566585 11.557792 11.686986 11.588176 11 C 7.252863 5.104793 4.637807 4.573452 5.105907 12 C 5.602181 5.277074 4.837842 3.007689 3.669303 13 C 4.277340 5.768656 2.961979 2.344169 3.189564 14 C 3.322085 4.900627 2.835113 1.408802 1.950007 15 C 4.514048 3.610039 2.357842 2.456719 2.515464 16 C 5.019204 2.342292 3.625454 2.776588 2.478975 17 C 6.305846 1.345320 4.085901 4.159301 3.809485 18 C 7.040363 2.368840 3.625549 5.046914 4.811458 19 C 6.694229 3.611595 2.370549 4.865593 4.822123 20 C 5.530846 4.067304 1.369600 3.753242 3.869066 21 C 2.806438 5.807582 2.859249 2.390010 2.682774 22 C 1.767981 6.645547 4.170582 2.856518 2.964471 23 C 1.685121 8.373786 6.586200 4.421194 4.343529 24 C 2.555758 8.514447 6.054421 4.884878 4.846679 25 C 3.984065 9.734920 7.056294 6.340605 6.278213 26 C 4.669517 10.803871 8.406146 7.283018 7.187379 27 C 6.044474 11.975439 9.418757 8.619475 8.515912 28 C 6.747291 12.183432 9.274123 9.108667 9.022135 29 C 6.300289 11.252789 8.074000 8.381673 8.323708 30 C 4.995341 10.001160 6.874172 7.001870 6.960186 31 C 8.169611 13.489678 10.517252 10.531444 10.437399 32 H 8.280938 5.347729 5.182940 5.584501 6.052028 33 H 5.068585 5.662881 5.460784 2.690617 3.348763 34 H 4.728248 2.551809 4.517670 2.431148 1.979114 35 H 8.024683 2.586863 4.534160 6.084262 5.785562 36 H 3.750808 6.099956 2.197301 3.368007 3.642865 37 H 2.415972 9.137284 7.649905 5.191854 5.069042 38 H 4.378087 10.835515 8.786163 7.124108 7.015290 39 H 6.728627 12.826841 10.440954 9.400148 9.280567 40 H 7.132647 11.610279 8.207772 9.011878 8.966794 41 H 4.947324 9.335750 5.936822 6.572639 6.563604 42 H 4.910452 6.217469 2.327219 3.293051 4.056673 43 H 3.949805 6.633473 3.888324 2.489758 3.437787 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971915 6.878477 6.033134 0.000000 10 N 15.536843 14.285791 13.527998 7.583878 0.000000 11 C 1.357426 1.316912 2.077378 7.941586 15.441612 12 C 1.316749 2.205241 1.344807 6.802105 14.340050 13 C 3.584632 2.423717 1.438460 4.693076 12.121872 14 C 4.256896 3.343742 2.455072 3.765452 11.340337 15 C 4.248757 3.177079 2.852589 4.620142 12.010663 16 C 4.125923 3.704902 3.434644 5.553274 12.861438 17 C 4.734513 4.266386 4.385353 6.594239 13.649197 18 C 5.438501 4.452887 4.868294 6.833485 13.621808 19 C 5.489456 3.987378 4.445078 6.121527 12.858677 20 C 4.917719 3.302710 3.456266 5.022382 12.071737 21 C 5.696990 4.538544 3.751298 2.372850 9.903991 22 C 6.707534 5.798045 4.855349 1.337537 8.877874 23 C 8.487383 7.959841 6.845609 2.299156 7.750707 24 C 8.864416 7.984161 7.019262 1.337936 6.840371 25 C 10.282847 9.281672 8.378382 2.432346 5.372533 26 C 11.299930 10.457660 9.470528 3.707676 4.818551 27 C 12.611893 11.669970 10.732508 4.845831 3.498983 28 C 12.994452 11.835215 11.021258 5.045668 2.586899 29 C 12.127159 10.815439 10.104238 4.203855 3.501968 30 C 10.759392 9.499858 8.756165 2.822596 4.820111 31 C 14.395905 13.181447 12.400897 6.441988 1.158837 32 H 2.145884 2.092639 3.115724 8.860356 16.313445 33 H 2.145351 3.227097 2.126999 6.630341 14.087215 34 H 3.973779 4.108384 3.581966 5.760339 13.091475 35 H 6.242837 5.345093 5.871981 7.749701 14.279397 36 H 6.176490 4.662795 4.143227 2.547910 9.699697 37 H 9.225972 8.868191 7.698525 3.331277 7.686670 38 H 11.165154 10.529722 9.450496 4.062795 5.616182 39 H 13.421982 12.580559 11.592756 5.805938 3.478751 40 H 12.606912 11.147383 10.546518 4.840104 3.483368 41 H 10.142638 8.740672 8.105234 2.458466 5.637097 42 H 4.201337 2.488410 2.045891 4.770867 11.964193 43 H 4.002419 3.235543 2.078259 4.651179 11.922902 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242964 3.201161 1.544353 0.000000 15 C 3.966656 3.589698 2.541443 1.560577 0.000000 16 C 4.064483 3.705581 3.552962 2.559184 1.394264 17 C 4.459353 4.652162 4.681710 3.823938 2.389019 18 C 4.824334 5.420017 5.066136 4.350311 2.790081 19 C 4.698589 5.305145 4.397917 3.841008 2.409882 20 C 4.253428 4.452878 3.134439 2.574346 1.390423 21 C 5.585268 4.610307 2.506033 1.469752 2.417963 22 C 6.775967 5.524655 3.588273 2.558660 3.596286 23 C 8.813084 7.231797 5.651247 4.719028 5.815521 24 C 8.981315 7.639048 5.702317 4.777897 5.732288 25 C 10.334506 9.063655 7.020484 6.142932 7.002084 26 C 11.460984 10.047383 8.136018 7.274061 8.207332 27 C 12.716298 11.365955 9.369586 8.529806 9.398769 28 C 12.955047 11.788182 9.628084 8.811059 9.549150 29 C 11.975890 10.968663 8.711533 7.909250 8.541212 30 C 10.638052 9.598386 7.372922 6.539493 7.214827 31 C 14.323212 13.195152 10.999321 10.203656 10.900712 32 H 1.077153 3.124716 4.438687 5.190840 4.706603 33 H 3.141974 1.075988 2.843494 3.317128 3.999216 34 H 4.266338 3.489333 3.786309 2.786846 2.173320 35 H 5.591692 6.363425 6.136609 5.429979 3.869444 36 H 5.831389 5.200072 2.907423 2.184688 2.662630 37 H 9.656442 7.964409 6.560893 5.662738 6.774217 38 H 11.452991 9.893829 8.174647 7.318404 8.343864 39 H 13.594557 12.159106 10.247162 9.414880 10.327683 40 H 12.347350 11.495665 9.162548 8.401545 8.912009 41 H 9.913394 9.037608 6.737377 5.927997 6.480415 42 H 3.737488 3.331878 1.083380 2.173862 2.846961 43 H 4.121827 2.788803 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393444 2.722110 2.371442 1.362412 0.000000 21 C 3.540996 4.673034 4.970436 4.253571 2.981752 22 C 4.475797 5.647033 6.064292 5.460540 4.269866 23 C 6.406817 7.599133 8.194006 7.753780 6.631129 24 C 6.516899 7.602648 7.966560 7.359509 6.275652 25 C 7.817200 8.813735 9.057151 8.390322 7.384479 26 C 8.932742 9.965401 10.302412 9.705176 8.691439 27 C 10.153987 11.123690 11.369581 10.729191 9.772034 28 C 10.391241 11.259838 11.335147 10.601983 9.725837 29 C 9.455895 10.260478 10.221256 9.417116 8.582259 30 C 8.134810 8.996818 9.025926 8.239233 7.335576 31 C 11.748597 12.569095 12.582964 11.830891 11.007359 32 H 4.706574 4.813959 5.007583 4.962027 4.780706 33 H 4.037974 5.137483 6.063689 6.005128 5.065731 34 H 1.079162 2.124414 3.390734 3.862243 3.389825 35 H 3.387269 2.134574 1.085078 2.169217 3.372231 36 H 3.943740 4.857250 4.845085 3.892707 2.680177 37 H 7.259848 8.457363 9.130691 8.761690 7.655364 38 H 8.973382 10.074249 10.549340 10.039934 8.983891 39 H 11.031577 12.025202 12.331351 11.733387 10.765495 40 H 9.872014 10.579066 10.399804 9.532327 8.788142 41 H 7.472456 8.266484 8.182412 7.322446 6.456830 42 H 4.063701 5.012004 5.101024 4.183374 2.937907 43 H 4.395572 5.620640 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380772 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523100 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546880 1.468077 0.000000 26 C 6.011406 4.719844 3.011788 2.500889 1.397179 27 C 7.205667 5.973453 4.392847 3.766669 2.414091 28 C 7.397391 6.315799 5.202864 4.253499 2.785636 29 C 6.454695 5.534330 4.955931 3.747018 2.414340 30 C 5.092280 4.153505 3.783449 2.471841 1.397876 31 C 8.775265 7.728058 6.605682 5.681542 4.213697 32 H 6.491702 7.731856 9.827940 9.944956 11.274138 33 H 4.645831 5.319022 6.721263 7.304530 8.753969 34 H 3.869500 4.581453 6.217333 6.556890 7.921790 35 H 5.999232 7.050556 9.126285 8.866212 9.894449 36 H 1.080597 2.085192 4.450153 3.861633 4.914793 37 H 4.829347 3.479497 1.077151 2.227077 2.930851 38 H 6.192225 4.832306 2.704947 2.735569 2.158524 39 H 8.138335 6.859890 5.045626 4.640084 3.394282 40 H 6.933639 6.173894 5.897967 4.612335 3.394989 41 H 4.460980 3.762821 4.053940 2.659028 2.141221 42 H 2.691028 3.886511 6.089342 5.901552 7.094174 43 H 2.826467 3.561687 5.291462 5.482128 6.803172 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784412 2.422658 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434478 13.670132 13.855004 12.829445 11.508853 33 H 9.625332 10.974653 11.514437 10.804063 9.431887 34 H 8.922530 10.199247 10.576881 9.754720 8.413719 35 H 11.135212 12.155844 12.068057 10.938055 9.798239 36 H 6.238309 7.306440 7.293370 6.203440 4.908017 37 H 2.876397 4.206572 5.251142 5.289061 4.302183 38 H 1.080425 2.124620 3.376457 3.864749 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863996 40 H 3.864481 3.399976 2.150801 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140717 1.079733 42 H 8.292236 9.440283 9.551284 8.536442 7.252318 43 H 7.806015 9.058854 9.422054 8.615493 7.289917 31 32 33 34 35 31 C 0.000000 32 H 15.206754 0.000000 33 H 12.933972 4.153353 0.000000 34 H 11.961179 4.989870 3.570833 0.000000 35 H 13.271882 5.609257 7.027144 4.251741 0.000000 36 H 8.608661 6.637575 5.409974 4.506868 5.821176 37 H 6.581509 10.688772 7.349291 6.961847 10.046846 38 H 4.567920 12.460932 9.366679 8.833940 11.411002 39 H 2.664446 14.569326 11.702393 11.008941 13.118551 40 H 2.667201 13.146679 11.418694 10.270953 11.058449 41 H 4.585074 10.736560 8.981011 7.865038 8.941973 42 H 10.873261 4.576694 3.828177 4.524062 6.135245 43 H 10.797512 5.146773 2.781333 4.432925 7.180856 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590552 2.205572 0.000000 39 H 8.304409 4.648919 2.447810 0.000000 40 H 6.525646 6.310304 4.944785 4.290253 0.000000 41 H 4.099327 4.782040 4.286275 4.943659 2.474106 42 H 2.673876 7.060795 8.459007 10.369190 8.875041 43 H 3.380082 6.114638 7.755177 9.875735 9.147388 41 42 43 41 H 0.000000 42 H 6.515793 0.000000 43 H 6.776089 1.779837 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): 0.3357456 0.0584791 0.0557240 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 2822.9046396268 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 = 2822.8694219634 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000099 0.000055 -0.000030 Rot= 1.000000 -0.000001 0.000000 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2047 1763. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 980. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2507 1402. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000364 -0.000000021 -0.000000310 2 9 -0.000001701 0.000001379 0.000000594 3 9 0.000000147 -0.000000178 -0.000000052 4 8 -0.000001066 0.000000094 -0.000000452 5 1 -0.000001206 0.000000349 -0.000000109 6 7 -0.000001961 -0.000000161 -0.000000952 7 7 -0.000000847 -0.000000309 -0.000000614 8 7 -0.000001295 -0.000000424 -0.000000894 9 7 0.000000558 -0.000000098 0.000000148 10 7 0.000003093 -0.000000314 0.000000858 11 6 -0.000001740 -0.000000306 -0.000000817 12 6 -0.000001565 -0.000000388 -0.000000767 13 6 -0.000000529 -0.000000523 -0.000000590 14 6 -0.000000787 -0.000000137 -0.000000345 15 6 -0.000000575 0.000000385 -0.000000004 16 6 -0.000001113 0.000000684 0.000000238 17 6 -0.000001076 0.000001099 0.000000655 18 6 -0.000000716 0.000001177 0.000000620 19 6 -0.000000224 0.000000631 0.000000587 20 6 -0.000000030 0.000000464 0.000000357 21 6 0.000000006 0.000000021 -0.000000061 22 6 0.000000049 -0.000000284 -0.000000192 23 6 -0.000000100 -0.000000199 -0.000000100 24 6 0.000000664 -0.000000193 0.000000099 25 6 0.000001100 -0.000000186 0.000000187 26 6 0.000001078 -0.000000254 0.000000262 27 6 0.000001597 -0.000000282 0.000000308 28 6 0.000002141 -0.000000251 0.000000538 29 6 0.000002165 -0.000000257 0.000000653 30 6 0.000001624 -0.000000147 0.000000492 31 6 0.000002713 -0.000000316 0.000000617 32 1 -0.000001677 -0.000000156 -0.000000741 33 1 -0.000001859 -0.000000386 -0.000001052 34 1 -0.000001474 0.000000729 0.000000105 35 1 -0.000000733 0.000001452 0.000000948 36 1 0.000000291 -0.000000151 0.000000018 37 1 -0.000000129 -0.000000178 -0.000000211 38 1 0.000000684 -0.000000294 0.000000003 39 1 0.000001623 -0.000000343 0.000000279 40 1 0.000002545 -0.000000193 0.000000757 41 1 0.000001621 -0.000000127 0.000000494 42 1 -0.000000262 -0.000000621 -0.000000622 43 1 -0.000000667 -0.000000789 -0.000000930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003093 RMS 0.000000891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000053 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= 1.73D-11 DEPred=-3.00D-11 R=-5.77D-01 Trust test=-5.77D-01 RLast= 2.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-5.70987915D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46250 0.53750 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 -0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 0.00000 0.00000 -0.00000 0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 -0.00000 -0.00000 0.00000 -0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 -0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 -0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 -0.00000 0.00000 2.48829 R9 2.55376 -0.00000 -0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 0.00000 2.48860 R11 2.54132 -0.00000 -0.00000 0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 -0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 -0.00000 0.00000 -0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 0.00000 2.52833 R15 2.18988 0.00000 0.00000 -0.00000 0.00000 2.18988 R16 2.03552 -0.00000 -0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 -0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 -0.00000 0.00000 -0.00000 2.04729 R20 2.05648 -0.00000 -0.00000 0.00000 -0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 -0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 -0.00000 -0.00000 0.00000 -0.00000 2.61351 R26 2.03932 0.00000 -0.00000 0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 -0.00000 0.00000 -0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 -0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 0.00000 0.00000 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1.78857 A4 1.78453 -0.00000 -0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 -0.00000 0.00000 -0.00000 2.10484 A7 2.25509 0.00000 -0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 -0.00000 0.00000 1.95806 A9 2.01111 -0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 0.00000 0.00000 -0.00000 0.00000 2.15053 A11 2.12152 -0.00000 -0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 -0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 -0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 -0.00000 -0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 -0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 0.00000 -0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 -0.00000 0.00000 0.00000 1.83240 A22 1.94697 -0.00000 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-0.00475 0.00000 0.00000 0.00000 0.00000 -0.00475 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14128 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 -0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 -0.00000 -0.00000 0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00004 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=-2.792991D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233451 5.334818 7.763210 2 9 0 -0.209867 7.357490 1.458825 3 9 0 3.035403 10.100012 4.839450 4 8 0 2.786655 5.893095 5.091413 5 1 0 1.841194 5.708178 5.039592 6 7 0 4.846987 6.242472 1.499966 7 7 0 4.806174 8.242533 2.548202 8 7 0 4.711672 7.233144 3.441768 9 7 0 1.918365 7.707938 8.768186 10 7 0 -0.159749 9.190516 15.909516 11 6 0 4.889063 7.595848 1.404005 12 6 0 4.725120 6.052904 2.797286 13 6 0 4.466985 7.506977 4.832564 14 6 0 2.978486 7.285975 5.179771 15 6 0 2.077014 8.054434 4.163788 16 6 0 1.283491 7.344943 3.263280 17 6 0 0.549898 8.050044 2.326586 18 6 0 0.525069 9.443484 2.307296 19 6 0 1.348640 10.127453 3.174043 20 6 0 2.124202 9.440057 4.058439 21 6 0 2.626806 7.812876 6.505993 22 6 0 2.252281 7.097362 7.625950 23 6 0 1.777264 5.495468 9.377434 24 6 0 1.657964 6.836585 9.749516 25 6 0 1.270646 7.320232 11.080425 26 6 0 1.068452 6.441368 12.147583 27 6 0 0.700372 6.918354 13.391511 28 6 0 0.530020 8.292021 13.583796 29 6 0 0.732197 9.179780 12.523059 30 6 0 1.099733 8.692667 11.283576 31 6 0 0.149383 8.788411 14.867570 32 1 0 4.989805 8.118139 0.467351 33 1 0 4.646953 5.111110 3.311744 34 1 0 1.269189 6.266419 3.229048 35 1 0 -0.182903 9.937162 1.649686 36 1 0 2.643800 8.886337 6.628801 37 1 0 1.608212 4.622608 9.985540 38 1 0 1.201860 5.377093 12.017818 39 1 0 0.545822 6.235938 14.214127 40 1 0 0.599792 10.240721 12.676248 41 1 0 1.257951 9.368498 10.456507 42 1 0 4.749549 8.536185 5.018576 43 1 0 5.061602 6.838355 5.451955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057356 0.000000 3 F 5.647882 5.429717 0.000000 4 O 2.784997 4.931460 4.221791 0.000000 5 H 2.776934 4.443982 4.555700 0.964768 0.000000 6 N 6.847090 5.178487 5.414297 4.155180 4.674314 7 N 6.501540 5.208715 3.440302 4.008271 4.628292 8 N 5.331049 5.307454 3.603099 2.867534 3.621907 9 N 2.596334 7.620954 4.733366 4.191210 4.231714 10 N 9.325026 14.566570 11.557791 11.686986 11.588171 11 C 7.252863 5.104793 4.637799 4.573452 5.105908 12 C 5.602184 5.277075 4.837837 3.007691 3.669305 13 C 4.277340 5.768657 2.961977 2.344169 3.189564 14 C 3.322085 4.900627 2.835113 1.408801 1.950007 15 C 4.514048 3.610039 2.357841 2.456719 2.515465 16 C 5.019203 2.342292 3.625453 2.776588 2.478975 17 C 6.305845 1.345320 4.085901 4.159300 3.809486 18 C 7.040362 2.368840 3.625549 5.046914 4.811459 19 C 6.694229 3.611595 2.370549 4.865592 4.822123 20 C 5.530846 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807581 2.859249 2.390011 2.682773 22 C 1.767981 6.645545 4.170584 2.856518 2.964469 23 C 1.685121 8.373780 6.586201 4.421194 4.343525 24 C 2.555758 8.514440 6.054423 4.884879 4.846675 25 C 3.984065 9.734911 7.056296 6.340605 6.278209 26 C 4.669518 10.803838 8.406151 7.283019 7.187366 27 C 6.044476 11.975407 9.418761 8.619476 8.515900 28 C 6.747292 12.183419 9.274123 9.108667 9.022131 29 C 6.300290 11.252799 8.073997 8.381674 8.323711 30 C 4.995341 10.001174 6.874169 7.001871 6.960192 31 C 8.169613 13.489664 10.517252 10.531444 10.437395 32 H 8.280938 5.347728 5.182930 5.584500 6.052029 33 H 5.068589 5.662881 5.460780 2.690619 3.348766 34 H 4.728246 2.551809 4.517670 2.431148 1.979114 35 H 8.024682 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099954 2.197302 3.368007 3.642864 37 H 2.415971 9.137278 7.649906 5.191854 5.069038 38 H 4.378088 10.835464 8.786172 7.124109 7.015270 39 H 6.728628 12.826795 10.440960 9.400148 9.280550 40 H 7.132648 11.610304 8.207765 9.011879 8.966802 41 H 4.947325 9.335787 5.936815 6.572640 6.563618 42 H 4.910450 6.217472 2.327217 3.293051 4.056673 43 H 3.949805 6.633474 3.888323 2.489757 3.437786 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971915 6.878476 6.033135 0.000000 10 N 15.536843 14.285789 13.528000 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941585 15.441610 12 C 1.316749 2.205242 1.344807 6.802107 14.340053 13 C 3.584632 2.423716 1.438460 4.693077 12.121875 14 C 4.256895 3.343741 2.455072 3.765452 11.340336 15 C 4.248754 3.177077 2.852587 4.620141 12.010658 16 C 4.125921 3.704902 3.434645 5.553271 12.861429 17 C 4.734510 4.266386 4.385353 6.594235 13.649185 18 C 5.438496 4.452884 4.868293 6.833483 13.621797 19 C 5.489449 3.987373 4.445074 6.121525 12.858668 20 C 4.917712 3.302704 3.456262 5.022382 12.071732 21 C 5.696989 4.538542 3.751297 2.372850 9.903990 22 C 6.707535 5.798044 4.855350 1.337537 8.877874 23 C 8.487386 7.959842 6.845612 2.299156 7.750709 24 C 8.864418 7.984162 7.019264 1.337936 6.840371 25 C 10.282849 9.281672 8.378384 2.432346 5.372533 26 C 11.299940 10.457671 9.470542 3.707678 4.818551 27 C 12.611902 11.669979 10.732520 4.845832 3.498983 28 C 12.994453 11.835214 11.021260 5.045667 2.586899 29 C 12.127153 10.815428 10.104229 4.203854 3.501967 30 C 10.759386 9.499846 8.756155 2.822594 4.820111 31 C 14.395906 13.181446 12.400898 6.441988 1.158837 32 H 2.145884 2.092639 3.115724 8.860354 16.313441 33 H 2.145351 3.227097 2.126999 6.630344 14.087221 34 H 3.973781 4.108387 3.581968 5.760335 13.091466 35 H 6.242832 5.345090 5.871979 7.749697 14.279383 36 H 6.176489 4.662793 4.143226 2.547910 9.699695 37 H 9.225973 8.868191 7.698527 3.331277 7.686675 38 H 11.165171 10.529742 9.450521 4.062798 5.616181 39 H 13.421995 12.580573 11.592775 5.805939 3.478751 40 H 12.606901 11.147364 10.546502 4.840101 3.483368 41 H 10.142625 8.740651 8.105213 2.458462 5.637097 42 H 4.201337 2.488410 2.045891 4.770867 11.964194 43 H 4.002419 3.235544 2.078259 4.651183 11.922909 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242963 3.201160 1.544353 0.000000 15 C 3.966652 3.589696 2.541443 1.560577 0.000000 16 C 4.064481 3.705581 3.552963 2.559184 1.394264 17 C 4.459350 4.652161 4.681711 3.823938 2.389019 18 C 4.824328 5.420014 5.066137 4.350311 2.790081 19 C 4.698580 5.305141 4.397916 3.841007 2.409882 20 C 4.253420 4.452874 3.134438 2.574346 1.390423 21 C 5.585265 4.610307 2.506033 1.469752 2.417963 22 C 6.775965 5.524656 3.588274 2.558660 3.596286 23 C 8.813085 7.231801 5.651249 4.719028 5.815519 24 C 8.981315 7.639051 5.702319 4.777897 5.732287 25 C 10.334505 9.063658 7.020486 6.142932 7.002081 26 C 11.460993 10.047396 8.136034 7.274063 8.207323 27 C 12.716305 11.365967 9.369601 8.529808 9.398760 28 C 12.955046 11.788185 9.628087 8.811059 9.549146 29 C 11.975881 10.968657 8.711523 7.909247 8.541214 30 C 10.638042 9.598380 7.372910 6.539490 7.214831 31 C 14.323210 13.195155 10.999323 10.203656 10.900707 32 H 1.077153 3.124716 4.438687 5.190838 4.706598 33 H 3.141974 1.075988 2.843494 3.317129 3.999215 34 H 4.266339 3.489336 3.786311 2.786846 2.173320 35 H 5.591686 6.363422 6.136610 5.429979 3.869444 36 H 5.831386 5.200072 2.907423 2.184689 2.662630 37 H 9.656442 7.964412 6.560894 5.662737 6.774216 38 H 11.453007 9.893851 8.174676 7.318410 8.343851 39 H 13.594569 12.159123 10.247184 9.414883 10.327670 40 H 12.347334 11.495653 9.162529 8.401541 8.912015 41 H 9.913377 9.037593 6.737351 5.927992 6.480427 42 H 3.737488 3.331878 1.083380 2.173862 2.846962 43 H 4.121827 2.788803 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540995 4.673032 4.970436 4.253570 2.981752 22 C 4.475795 5.647032 6.064291 5.460539 4.269866 23 C 6.406813 7.599128 8.194002 7.753778 6.631128 24 C 6.516894 7.602643 7.966555 7.359506 6.275651 25 C 7.817195 8.813727 9.057144 8.390318 7.384477 26 C 8.932722 9.965376 10.302388 9.705160 8.691432 27 C 10.153968 11.123665 11.369557 10.729176 9.772027 28 C 10.391233 11.259828 11.335137 10.601976 9.725833 29 C 9.455900 10.260486 10.221264 9.417121 8.582261 30 C 8.134818 8.996830 9.025938 8.239241 7.335580 31 C 11.748589 12.569084 12.582954 11.830884 11.007355 32 H 4.706572 4.813955 5.007575 4.962017 4.780697 33 H 4.037974 5.137482 6.063687 6.005125 5.065729 34 H 1.079162 2.124414 3.390734 3.862243 3.389825 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943738 4.857248 4.845084 3.892706 2.680177 37 H 7.259844 8.457359 9.130688 8.761688 7.655363 38 H 8.973352 10.074210 10.549304 10.039912 8.983881 39 H 11.031550 12.025166 12.331317 11.733365 10.765484 40 H 9.872029 10.579086 10.399824 9.532340 8.788147 41 H 7.472479 8.266515 8.182443 7.322466 6.456840 42 H 4.063703 5.012006 5.101026 4.183374 2.937907 43 H 4.395572 5.620640 6.103745 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546881 1.468077 0.000000 26 C 6.011409 4.719846 3.011788 2.500889 1.397179 27 C 7.205669 5.973454 4.392848 3.766669 2.414091 28 C 7.397391 6.315799 5.202865 4.253499 2.785636 29 C 6.454692 5.534328 4.955933 3.747018 2.414340 30 C 5.092276 4.153503 3.783451 2.471841 1.397876 31 C 8.775264 7.728058 6.605684 5.681542 4.213697 32 H 6.491699 7.731854 9.827940 9.944955 11.274136 33 H 4.645833 5.319025 6.721268 7.304535 8.753975 34 H 3.869499 4.581450 6.217328 6.556885 7.921783 35 H 5.999231 7.050554 9.126281 8.866206 9.894441 36 H 1.080597 2.085192 4.450153 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227078 2.930853 38 H 6.192231 4.832310 2.704946 2.735570 2.158525 39 H 8.138338 6.859892 5.045626 4.640085 3.394282 40 H 6.933633 6.173892 5.897969 4.612335 3.394989 41 H 4.460973 3.762818 4.053942 2.659028 2.141221 42 H 2.691027 3.886510 6.089342 5.901553 7.094176 43 H 2.826468 3.561689 5.291466 5.482133 6.803178 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784412 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434484 13.670136 13.855001 12.829435 11.508843 33 H 9.625347 10.974668 11.514443 10.804060 9.431883 34 H 8.922509 10.199227 10.576873 9.754725 8.413728 35 H 11.135183 12.155815 12.068046 10.938065 9.798253 36 H 6.238313 7.306443 7.293369 6.203435 4.908011 37 H 2.876397 4.206574 5.251146 5.289066 4.302188 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864481 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140717 1.079733 42 H 8.292254 9.440299 9.551285 8.536428 7.252301 43 H 7.806041 9.058878 9.422060 8.615482 7.289902 31 32 33 34 35 31 C 0.000000 32 H 15.206750 0.000000 33 H 12.933978 4.153353 0.000000 34 H 11.961171 4.989872 3.570836 0.000000 35 H 13.271869 5.609249 7.027142 4.251742 0.000000 36 H 8.608659 6.637571 5.409975 4.506867 5.821174 37 H 6.581513 10.688771 7.349295 6.961842 10.046842 38 H 4.567919 12.460946 9.366704 8.833908 11.410958 39 H 2.664446 14.569335 11.702413 11.008912 13.118509 40 H 2.667201 13.146663 11.418685 10.270967 11.058474 41 H 4.585073 10.736544 8.980998 7.865061 8.942009 42 H 10.873262 4.576695 3.828177 4.524064 6.135246 43 H 10.797519 5.146774 2.781333 4.432925 7.180856 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590561 2.205567 0.000000 39 H 8.304414 4.648919 2.447809 0.000000 40 H 6.525637 6.310310 4.944785 4.290253 0.000000 41 H 4.099315 4.782046 4.286275 4.943659 2.474106 42 H 2.673876 7.060794 8.459040 10.369215 8.875015 43 H 3.380084 6.114641 7.755221 9.875770 9.147364 41 42 43 41 H 0.000000 42 H 6.515758 0.000000 43 H 6.776056 1.779838 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): 0.3357455 0.0584791 0.0557240 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 2822.9049086005 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 = 2822.8696909305 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2320 1834. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3254 2765. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 Conv=0.24D-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 -0.000000494 -0.000000077 -0.000000310 2 9 -0.000001666 0.000001424 0.000000630 3 9 0.000000219 -0.000000064 0.000000016 4 8 -0.000001075 0.000000033 -0.000000406 5 1 -0.000001166 0.000000335 -0.000000114 6 7 -0.000001986 -0.000000207 -0.000000972 7 7 -0.000001040 -0.000000376 -0.000000641 8 7 -0.000001112 -0.000000425 -0.000000815 9 7 0.000000579 -0.000000107 0.000000083 10 7 0.000003099 -0.000000310 0.000000862 11 6 -0.000001582 -0.000000264 -0.000000803 12 6 -0.000001678 -0.000000331 -0.000000842 13 6 -0.000000556 -0.000000530 -0.000000635 14 6 -0.000000673 -0.000000047 -0.000000306 15 6 -0.000000621 0.000000337 0.000000052 16 6 -0.000001117 0.000000731 0.000000233 17 6 -0.000001113 0.000001116 0.000000565 18 6 -0.000000706 0.000001135 0.000000676 19 6 -0.000000227 0.000000666 0.000000540 20 6 -0.000000164 0.000000401 0.000000269 21 6 -0.000000031 -0.000000074 -0.000000066 22 6 0.000000067 -0.000000179 -0.000000130 23 6 -0.000000001 -0.000000202 -0.000000124 24 6 0.000000555 -0.000000183 0.000000056 25 6 0.000001106 -0.000000191 0.000000218 26 6 0.000001089 -0.000000277 0.000000226 27 6 0.000001607 -0.000000245 0.000000345 28 6 0.000002133 -0.000000255 0.000000572 29 6 0.000002134 -0.000000242 0.000000658 30 6 0.000001627 -0.000000146 0.000000459 31 6 0.000002705 -0.000000329 0.000000621 32 1 -0.000001668 -0.000000161 -0.000000745 33 1 -0.000001858 -0.000000394 -0.000001022 34 1 -0.000001487 0.000000746 0.000000097 35 1 -0.000000720 0.000001424 0.000000955 36 1 0.000000332 -0.000000146 0.000000021 37 1 -0.000000110 -0.000000193 -0.000000191 38 1 0.000000716 -0.000000304 -0.000000001 39 1 0.000001633 -0.000000342 0.000000281 40 1 0.000002540 -0.000000189 0.000000758 41 1 0.000001613 -0.000000129 0.000000474 42 1 -0.000000234 -0.000000642 -0.000000623 43 1 -0.000000671 -0.000000786 -0.000000924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003099 RMS 0.000000888 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 0.000000022 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= -3.14D-11 DEPred=-2.79D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-8.71266831D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759800D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 -0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 -0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19255 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23218 A52 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 -0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 -0.00000 0.00000 0.00000 0.00000 2.10600 A60 2.07250 0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 -0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 -0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08383 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13363 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 -0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 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0.00000 1.03035 D45 0.09162 -0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 0.00000 0.00000 0.00000 0.00000 -3.03115 D47 -1.97013 -0.00000 0.00000 -0.00000 -0.00000 -1.97013 D48 1.19029 -0.00000 0.00000 0.00000 0.00000 1.19029 D49 2.21915 -0.00000 0.00000 -0.00000 -0.00000 2.21915 D50 -0.90362 -0.00000 0.00000 0.00000 0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 -0.00000 0.00000 0.00000 0.00000 -0.02929 D54 3.04242 0.00000 0.00000 0.00000 0.00000 3.04243 D55 0.04918 0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00152 0.00000 0.00000 -0.00000 -0.00000 -3.00153 D58 0.08644 0.00000 0.00000 -0.00000 -0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 0.00000 0.00000 0.00000 0.00000 -0.06331 D61 0.06371 0.00000 0.00000 0.00000 0.00000 0.06371 D62 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 -0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 0.00000 0.00000 0.00000 0.00000 -3.10669 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12823 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07498 -0.00000 0.00000 -0.00005 -0.00005 -3.07502 D80 0.06716 -0.00000 0.00000 -0.00004 -0.00004 0.06712 D81 0.07821 -0.00000 0.00000 -0.00005 -0.00005 0.07816 D82 -3.06284 -0.00000 0.00000 -0.00005 -0.00005 -3.06288 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13501 0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00475 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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=-6.145644D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233471 5.334818 7.763215 2 9 0 -0.209875 7.357468 1.458837 3 9 0 3.035394 10.100012 4.839445 4 8 0 2.786668 5.893094 5.091415 5 1 0 1.841208 5.708172 5.039599 6 7 0 4.846987 6.242485 1.499961 7 7 0 4.806166 8.242545 2.548198 8 7 0 4.711673 7.233155 3.441764 9 7 0 1.918371 7.707937 8.768187 10 7 0 -0.159762 9.190521 15.909509 11 6 0 4.889055 7.595861 1.404001 12 6 0 4.725126 6.052915 2.797282 13 6 0 4.466989 7.506985 4.832561 14 6 0 2.978491 7.285975 5.179771 15 6 0 2.077013 8.054429 4.163790 16 6 0 1.283490 7.344932 3.263286 17 6 0 0.549890 8.050028 2.326594 18 6 0 0.525054 9.443467 2.307301 19 6 0 1.348626 10.127442 3.174044 20 6 0 2.124194 9.440052 4.058439 21 6 0 2.626811 7.812876 6.505994 22 6 0 2.252291 7.097362 7.625952 23 6 0 1.777280 5.495467 9.377438 24 6 0 1.657972 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080425 26 6 0 1.068403 6.441365 12.147571 27 6 0 0.700320 6.918352 13.391497 28 6 0 0.530015 8.292023 13.583793 29 6 0 0.732244 9.179785 12.523068 30 6 0 1.099783 8.692671 11.283587 31 6 0 0.149374 8.788415 14.867565 32 1 0 4.989790 8.118153 0.467346 33 1 0 4.646966 5.111121 3.311738 34 1 0 1.269193 6.266408 3.229056 35 1 0 -0.182923 9.937141 1.649693 36 1 0 2.643798 8.886338 6.628800 37 1 0 1.608235 4.622606 9.985544 38 1 0 1.201770 5.377086 12.017798 39 1 0 0.545728 6.235933 14.214103 40 1 0 0.599875 10.240730 12.676266 41 1 0 1.258040 9.368505 10.456527 42 1 0 4.749548 8.536194 5.018573 43 1 0 5.061611 6.838365 5.451950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057353 0.000000 3 F 5.647883 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776931 4.443982 4.555700 0.964768 0.000000 6 N 6.847092 5.178487 5.414290 4.155181 4.674317 7 N 6.501541 5.208717 3.440294 4.008272 4.628294 8 N 5.331051 5.307456 3.603095 2.867535 3.621909 9 N 2.596334 7.620948 4.733368 4.191210 4.231711 10 N 9.325027 14.566555 11.557791 11.686986 11.588166 11 C 7.252864 5.104794 4.637791 4.573452 5.105910 12 C 5.602187 5.277076 4.837832 3.007692 3.669308 13 C 4.277341 5.768659 2.961975 2.344169 3.189565 14 C 3.322085 4.900627 2.835112 1.408801 1.950007 15 C 4.514047 3.610039 2.357841 2.456719 2.515465 16 C 5.019201 2.342292 3.625453 2.776587 2.478976 17 C 6.305843 1.345320 4.085901 4.159300 3.809487 18 C 7.040361 2.368841 3.625549 5.046914 4.811459 19 C 6.694228 3.611595 2.370548 4.865591 4.822124 20 C 5.530846 4.067304 1.369600 3.753241 3.869068 21 C 2.806438 5.807579 2.859251 2.390011 2.682772 22 C 1.767981 6.645542 4.170585 2.856518 2.964466 23 C 1.685122 8.373773 6.586202 4.421195 4.343521 24 C 2.555758 8.514432 6.054425 4.884879 4.846671 25 C 3.984066 9.734901 7.056297 6.340605 6.278205 26 C 4.669519 10.803808 8.406155 7.283019 7.187354 27 C 6.044476 11.975377 9.418764 8.619476 8.515889 28 C 6.747293 12.183407 9.274124 9.108668 9.022127 29 C 6.300291 11.252806 8.073994 8.381675 8.323714 30 C 4.995342 10.001184 6.874166 7.001871 6.960196 31 C 8.169613 13.489650 10.517252 10.531444 10.437390 32 H 8.280939 5.347729 5.182921 5.584500 6.052030 33 H 5.068594 5.662882 5.460777 2.690621 3.348769 34 H 4.728244 2.551809 4.517670 2.431147 1.979115 35 H 8.024680 2.586864 4.534160 6.084262 5.785564 36 H 3.750808 6.099952 2.197304 3.368007 3.642863 37 H 2.415970 9.137271 7.649908 5.191854 5.069034 38 H 4.378089 10.835419 8.786180 7.124110 7.015251 39 H 6.728628 12.826753 10.440965 9.400148 9.280534 40 H 7.132649 11.610324 8.207760 9.011879 8.966809 41 H 4.947325 9.335817 5.936809 6.572641 6.563630 42 H 4.910450 6.217475 2.327216 3.293051 4.056673 43 H 3.949807 6.633474 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971916 6.878475 6.033136 0.000000 10 N 15.536845 14.285788 13.528002 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802108 14.340057 13 C 3.584631 2.423716 1.438460 4.693079 12.121877 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177074 2.852586 4.620140 12.010653 16 C 4.125921 3.704903 3.434646 5.553267 12.861421 17 C 4.734509 4.266386 4.385353 6.594231 13.649173 18 C 5.438492 4.452882 4.868292 6.833479 13.621785 19 C 5.489442 3.987368 4.445071 6.121523 12.858660 20 C 4.917707 3.302699 3.456259 5.022381 12.071727 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707535 5.798043 4.855350 1.337537 8.877874 23 C 8.487390 7.959843 6.845615 2.299156 7.750711 24 C 8.864421 7.984162 7.019267 1.337936 6.840371 25 C 10.282851 9.281672 8.378387 2.432346 5.372533 26 C 11.299949 10.457680 9.470555 3.707679 4.818551 27 C 12.611910 11.669986 10.732532 4.845832 3.498982 28 C 12.994455 11.835213 11.021262 5.045667 2.586899 29 C 12.127149 10.815419 10.104222 4.203852 3.501967 30 C 10.759381 9.499837 8.756147 2.822592 4.820111 31 C 14.395908 13.181444 12.400900 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630348 14.087227 34 H 3.973783 4.108390 3.581971 5.760330 13.091457 35 H 6.242828 5.345089 5.871979 7.749693 14.279368 36 H 6.176487 4.662790 4.143225 2.547910 9.699693 37 H 9.225977 8.868192 7.698529 3.331277 7.686678 38 H 11.165187 10.529759 9.450543 4.062801 5.616180 39 H 13.422007 12.580586 11.592792 5.805940 3.478751 40 H 12.606892 11.147348 10.546488 4.840099 3.483368 41 H 10.142614 8.740632 8.105196 2.458458 5.637096 42 H 4.201337 2.488410 2.045891 4.770868 11.964195 43 H 4.002419 3.235544 2.078259 4.651187 11.922916 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064481 3.705581 3.552964 2.559184 1.394264 17 C 4.459349 4.652161 4.681712 3.823938 2.389019 18 C 4.824324 5.420012 5.066137 4.350311 2.790081 19 C 4.698573 5.305137 4.397915 3.841007 2.409881 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506033 1.469752 2.417963 22 C 6.775965 5.524658 3.588274 2.558660 3.596285 23 C 8.813086 7.231805 5.651252 4.719029 5.815518 24 C 8.981316 7.639055 5.702322 4.777897 5.732285 25 C 10.334506 9.063662 7.020490 6.142932 7.002079 26 C 11.461000 10.047409 8.136049 7.274066 8.207315 27 C 12.716311 11.365978 9.369614 8.529810 9.398751 28 C 12.955045 11.788189 9.628090 8.811059 9.549142 29 C 11.975873 10.968653 8.711514 7.909245 8.541215 30 C 10.638035 9.598375 7.372900 6.539488 7.214834 31 C 14.323209 13.195159 10.999326 10.203655 10.900703 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266342 3.489339 3.786312 2.786846 2.173320 35 H 5.591682 6.363420 6.136610 5.429979 3.869444 36 H 5.831383 5.200072 2.907424 2.184689 2.662629 37 H 9.656444 7.964416 6.560896 5.662737 6.774214 38 H 11.453022 9.893872 8.174702 7.318415 8.343839 39 H 13.594579 12.159139 10.247204 9.414886 10.327659 40 H 12.347321 11.495644 9.162513 8.401537 8.912020 41 H 9.913363 9.037581 6.737330 5.927988 6.480436 42 H 3.737488 3.331878 1.083380 2.173862 2.846963 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540994 4.673031 4.970435 4.253570 2.981753 22 C 4.475793 5.647029 6.064289 5.460539 4.269866 23 C 6.406809 7.599123 8.193998 7.753775 6.631127 24 C 6.516890 7.602637 7.966550 7.359503 6.275650 25 C 7.817188 8.813720 9.057137 8.390314 7.384475 26 C 8.932704 9.965352 10.302366 9.705146 8.691425 27 C 10.153951 11.123642 11.369535 10.729161 9.772019 28 C 10.391226 11.259818 11.335127 10.601969 9.725829 29 C 9.455904 10.260492 10.221269 9.417124 8.582262 30 C 8.134825 8.996838 9.025946 8.239246 7.335582 31 C 11.748581 12.569072 12.582943 11.830876 11.007350 32 H 4.706571 4.813953 5.007570 4.962009 4.780690 33 H 4.037974 5.137482 6.063685 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389825 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845082 3.892705 2.680177 37 H 7.259839 8.457354 9.130684 8.761686 7.655362 38 H 8.973325 10.074175 10.549272 10.039892 8.983872 39 H 11.031525 12.025133 12.331286 11.733345 10.765474 40 H 9.872040 10.579101 10.399839 9.532349 8.788150 41 H 7.472497 8.266539 8.182467 7.322483 6.456848 42 H 4.063705 5.012009 5.101028 4.183375 2.937907 43 H 4.395572 5.620640 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011788 2.500890 1.397179 27 C 7.205671 5.973455 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153502 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213698 32 H 6.491696 7.731853 9.827941 9.944955 11.274135 33 H 4.645834 5.319028 6.721275 7.304540 8.753981 34 H 3.869498 4.581448 6.217323 6.556879 7.921776 35 H 5.999230 7.050552 9.126275 8.866200 9.894432 36 H 1.080597 2.085192 4.450153 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192237 4.832313 2.704945 2.735571 2.158525 39 H 8.138341 6.859894 5.045626 4.640085 3.394282 40 H 6.933628 6.173890 5.897971 4.612335 3.394989 41 H 4.460967 3.762816 4.053944 2.659028 2.141221 42 H 2.691026 3.886510 6.089344 5.901555 7.094178 43 H 2.826469 3.561691 5.291471 5.482139 6.803184 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403352 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434489 13.670141 13.854999 12.829427 11.508835 33 H 9.625362 10.974682 11.514449 10.804058 9.431881 34 H 8.922490 10.199209 10.576865 9.754729 8.413734 35 H 11.135156 12.155787 12.068034 10.938071 9.798263 36 H 6.238316 7.306445 7.293368 6.203430 4.908006 37 H 2.876397 4.206575 5.251150 5.289071 4.302193 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292270 9.440314 9.551287 8.536416 7.252287 43 H 7.806065 9.058900 9.422067 8.615473 7.289891 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933984 4.153353 0.000000 34 H 11.961162 4.989874 3.570837 0.000000 35 H 13.271855 5.609244 7.027140 4.251742 0.000000 36 H 8.608657 6.637567 5.409976 4.506865 5.821173 37 H 6.581517 10.688772 7.349301 6.961836 10.046837 38 H 4.567918 12.460958 9.366727 8.833879 11.410919 39 H 2.664446 14.569343 11.702431 11.008886 13.118470 40 H 2.667201 13.146650 11.418678 10.270978 11.058492 41 H 4.585073 10.736530 8.980988 7.865079 8.942038 42 H 10.873264 4.576695 3.828177 4.524066 6.135249 43 H 10.797526 5.146774 2.781332 4.432925 7.180856 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590568 2.205563 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525630 6.310316 4.944784 4.290253 0.000000 41 H 4.099306 4.782051 4.286275 4.943659 2.474105 42 H 2.673876 7.060795 8.459069 10.369237 8.874992 43 H 3.380086 6.114644 7.755260 9.875801 9.147344 41 42 43 41 H 0.000000 42 H 6.515729 0.000000 43 H 6.776028 1.779838 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): 0.3357452 0.0584791 0.0557241 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 2822.9051110730 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 = 2822.8698933985 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2997. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3199 1105. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1747. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1691 219. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 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 -0.000000563 -0.000000142 -0.000000302 2 9 -0.000001617 0.000001471 0.000000674 3 9 0.000000251 -0.000000015 0.000000061 4 8 -0.000001081 -0.000000031 -0.000000378 5 1 -0.000001142 0.000000338 -0.000000130 6 7 -0.000002021 -0.000000254 -0.000000914 7 7 -0.000001109 -0.000000334 -0.000000697 8 7 -0.000001041 -0.000000453 -0.000000746 9 7 0.000000560 -0.000000158 0.000000082 10 7 0.000003104 -0.000000309 0.000000863 11 6 -0.000001502 -0.000000238 -0.000000777 12 6 -0.000001716 -0.000000358 -0.000000961 13 6 -0.000000620 -0.000000513 -0.000000664 14 6 -0.000000560 -0.000000041 -0.000000246 15 6 -0.000000618 0.000000344 0.000000130 16 6 -0.000001160 0.000000733 0.000000184 17 6 -0.000001180 0.000001085 0.000000468 18 6 -0.000000696 0.000001086 0.000000706 19 6 -0.000000205 0.000000726 0.000000544 20 6 -0.000000223 0.000000402 0.000000210 21 6 -0.000000058 -0.000000134 -0.000000091 22 6 0.000000066 -0.000000083 -0.000000081 23 6 0.000000046 -0.000000155 -0.000000134 24 6 0.000000520 -0.000000171 0.000000034 25 6 0.000001105 -0.000000218 0.000000229 26 6 0.000001113 -0.000000276 0.000000149 27 6 0.000001628 -0.000000302 0.000000340 28 6 0.000002140 -0.000000261 0.000000557 29 6 0.000002133 -0.000000189 0.000000592 30 6 0.000001625 -0.000000180 0.000000430 31 6 0.000002666 -0.000000295 0.000000737 32 1 -0.000001662 -0.000000161 -0.000000742 33 1 -0.000001852 -0.000000388 -0.000000999 34 1 -0.000001494 0.000000742 0.000000097 35 1 -0.000000721 0.000001411 0.000000953 36 1 0.000000367 -0.000000123 0.000000019 37 1 -0.000000098 -0.000000185 -0.000000198 38 1 0.000000730 -0.000000296 0.000000005 39 1 0.000001633 -0.000000346 0.000000301 40 1 0.000002535 -0.000000176 0.000000770 41 1 0.000001610 -0.000000129 0.000000470 42 1 -0.000000214 -0.000000636 -0.000000625 43 1 -0.000000675 -0.000000789 -0.000000919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003104 RMS 0.000000888 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 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= 2.46D-11 DEPred=-6.15D-12 R=-4.00D+00 Trust test=-4.00D+00 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.78449307D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 -0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 -0.00000 0.00000 0.00000 0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 -0.00000 0.00000 0.00000 0.00000 2.23218 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 -0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 -0.00000 0.00000 0.00000 0.00000 2.10600 A60 2.07250 0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 -0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13363 0.00000 0.00000 0.00000 0.00000 3.13363 D5 -2.85364 -0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29197 D8 0.00376 -0.00000 0.00000 -0.00000 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-3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06820 -0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 -0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97013 -0.00000 0.00000 -0.00000 -0.00000 -1.97013 D48 1.19029 -0.00000 0.00000 -0.00000 -0.00000 1.19029 D49 2.21915 -0.00000 0.00000 -0.00000 -0.00000 2.21915 D50 -0.90362 -0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D54 3.04243 0.00000 0.00000 0.00000 0.00000 3.04243 D55 0.04918 -0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00153 -0.00000 0.00000 0.00000 0.00000 -3.00153 D58 0.08644 -0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 0.00000 0.00000 0.06371 D62 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 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0.00000 -0.00000 -0.00000 0.07816 D82 -3.06288 -0.00000 0.00000 -0.00000 -0.00000 -3.06288 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13319 0.00000 0.00000 -0.00000 -0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D97 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 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=-1.932026D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233470 5.334818 7.763214 2 9 0 -0.209875 7.357466 1.458837 3 9 0 3.035392 10.100012 4.839445 4 8 0 2.786670 5.893094 5.091415 5 1 0 1.841209 5.708171 5.039599 6 7 0 4.846988 6.242485 1.499961 7 7 0 4.806165 8.242546 2.548198 8 7 0 4.711674 7.233156 3.441764 9 7 0 1.918370 7.707937 8.768186 10 7 0 -0.159762 9.190521 15.909510 11 6 0 4.889055 7.595862 1.404001 12 6 0 4.725127 6.052916 2.797282 13 6 0 4.466989 7.506986 4.832561 14 6 0 2.978492 7.285976 5.179771 15 6 0 2.077012 8.054428 4.163790 16 6 0 1.283490 7.344931 3.263286 17 6 0 0.549890 8.050026 2.326594 18 6 0 0.525053 9.443466 2.307302 19 6 0 1.348624 10.127441 3.174044 20 6 0 2.124193 9.440051 4.058439 21 6 0 2.626811 7.812877 6.505994 22 6 0 2.252291 7.097362 7.625952 23 6 0 1.777279 5.495467 9.377437 24 6 0 1.657971 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080425 26 6 0 1.068399 6.441365 12.147570 27 6 0 0.700316 6.918352 13.391496 28 6 0 0.530015 8.292023 13.583793 29 6 0 0.732248 9.179786 12.523069 30 6 0 1.099787 8.692671 11.283588 31 6 0 0.149374 8.788414 14.867565 32 1 0 4.989790 8.118153 0.467346 33 1 0 4.646968 5.111122 3.311739 34 1 0 1.269193 6.266407 3.229056 35 1 0 -0.182925 9.937139 1.649693 36 1 0 2.643799 8.886338 6.628800 37 1 0 1.608235 4.622606 9.985544 38 1 0 1.201763 5.377085 12.017795 39 1 0 0.545722 6.235932 14.214101 40 1 0 0.599882 10.240730 12.676268 41 1 0 1.258046 9.368505 10.456529 42 1 0 4.749548 8.536196 5.018573 43 1 0 5.061611 6.838367 5.451950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057352 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776930 4.443982 4.555700 0.964768 0.000000 6 N 6.847093 5.178488 5.414291 4.155181 4.674316 7 N 6.501541 5.208717 3.440295 4.008272 4.628293 8 N 5.331052 5.307457 3.603095 2.867535 3.621908 9 N 2.596334 7.620948 4.733368 4.191210 4.231711 10 N 9.325027 14.566555 11.557791 11.686986 11.588166 11 C 7.252865 5.104795 4.637791 4.573452 5.105910 12 C 5.602188 5.277076 4.837833 3.007692 3.669308 13 C 4.277342 5.768659 2.961976 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514046 3.610039 2.357841 2.456719 2.515465 16 C 5.019200 2.342292 3.625453 2.776587 2.478976 17 C 6.305842 1.345320 4.085901 4.159300 3.809487 18 C 7.040360 2.368841 3.625549 5.046914 4.811459 19 C 6.694227 3.611595 2.370548 4.865592 4.822124 20 C 5.530845 4.067304 1.369600 3.753242 3.869068 21 C 2.806438 5.807579 2.859251 2.390011 2.682772 22 C 1.767981 6.645541 4.170585 2.856519 2.964466 23 C 1.685122 8.373772 6.586203 4.421195 4.343521 24 C 2.555758 8.514431 6.054425 4.884879 4.846671 25 C 3.984066 9.734900 7.056297 6.340606 6.278205 26 C 4.669519 10.803806 8.406156 7.283019 7.187354 27 C 6.044476 11.975375 9.418765 8.619476 8.515888 28 C 6.747293 12.183406 9.274124 9.108668 9.022127 29 C 6.300291 11.252807 8.073994 8.381675 8.323715 30 C 4.995342 10.001186 6.874166 7.001872 6.960197 31 C 8.169613 13.489650 10.517252 10.531444 10.437390 32 H 8.280939 5.347730 5.182922 5.584500 6.052030 33 H 5.068594 5.662882 5.460777 2.690620 3.348768 34 H 4.728243 2.551809 4.517670 2.431148 1.979115 35 H 8.024679 2.586864 4.534160 6.084262 5.785564 36 H 3.750808 6.099953 2.197304 3.368007 3.642863 37 H 2.415970 9.137270 7.649908 5.191854 5.069033 38 H 4.378089 10.835416 8.786180 7.124110 7.015250 39 H 6.728628 12.826750 10.440965 9.400148 9.280534 40 H 7.132649 11.610326 8.207759 9.011880 8.966811 41 H 4.947326 9.335820 5.936809 6.572642 6.563631 42 H 4.910451 6.217475 2.327217 3.293051 4.056673 43 H 3.949808 6.633474 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971916 6.878475 6.033136 0.000000 10 N 15.536845 14.285788 13.528002 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802109 14.340057 13 C 3.584631 2.423716 1.438460 4.693079 12.121877 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177075 2.852587 4.620139 12.010653 16 C 4.125921 3.704903 3.434646 5.553267 12.861421 17 C 4.734510 4.266387 4.385354 6.594230 13.649173 18 C 5.438493 4.452883 4.868292 6.833478 13.621785 19 C 5.489443 3.987368 4.445072 6.121523 12.858660 20 C 4.917708 3.302699 3.456260 5.022381 12.071727 21 C 5.696989 4.538540 3.751297 2.372850 9.903989 22 C 6.707535 5.798043 4.855351 1.337537 8.877874 23 C 8.487390 7.959843 6.845615 2.299156 7.750711 24 C 8.864421 7.984163 7.019267 1.337936 6.840371 25 C 10.282851 9.281672 8.378387 2.432346 5.372533 26 C 11.299949 10.457681 9.470556 3.707679 4.818551 27 C 12.611910 11.669987 10.732532 4.845832 3.498983 28 C 12.994455 11.835213 11.021262 5.045667 2.586899 29 C 12.127149 10.815419 10.104222 4.203852 3.501967 30 C 10.759381 9.499836 8.756147 2.822592 4.820111 31 C 14.395908 13.181445 12.400900 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630348 14.087227 34 H 3.973784 4.108390 3.581972 5.760330 13.091457 35 H 6.242829 5.345089 5.871979 7.749692 14.279368 36 H 6.176487 4.662790 4.143225 2.547910 9.699693 37 H 9.225977 8.868192 7.698529 3.331277 7.686678 38 H 11.165188 10.529761 9.450544 4.062801 5.616180 39 H 13.422007 12.580587 11.592793 5.805941 3.478751 40 H 12.606891 11.147348 10.546487 4.840099 3.483368 41 H 10.142614 8.740631 8.105195 2.458458 5.637096 42 H 4.201337 2.488410 2.045891 4.770868 11.964196 43 H 4.002419 3.235544 2.078259 4.651187 11.922916 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242962 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705581 3.552964 2.559184 1.394264 17 C 4.459350 4.652161 4.681712 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409881 20 C 4.253415 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524658 3.588275 2.558660 3.596285 23 C 8.813087 7.231805 5.651253 4.719029 5.815517 24 C 8.981316 7.639055 5.702322 4.777897 5.732284 25 C 10.334506 9.063662 7.020490 6.142932 7.002078 26 C 11.461001 10.047409 8.136050 7.274066 8.207314 27 C 12.716312 11.365978 9.369615 8.529810 9.398751 28 C 12.955046 11.788189 9.628090 8.811059 9.549142 29 C 11.975873 10.968653 8.711514 7.909245 8.541216 30 C 10.638035 9.598374 7.372900 6.539488 7.214835 31 C 14.323209 13.195159 10.999326 10.203655 10.900703 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266342 3.489339 3.786313 2.786846 2.173320 35 H 5.591684 6.363421 6.136611 5.429979 3.869444 36 H 5.831384 5.200072 2.907424 2.184689 2.662629 37 H 9.656444 7.964416 6.560896 5.662737 6.774214 38 H 11.453022 9.893873 8.174704 7.318415 8.343838 39 H 13.594580 12.159140 10.247205 9.414886 10.327658 40 H 12.347321 11.495643 9.162512 8.401537 8.912020 41 H 9.913363 9.037580 6.737328 5.927988 6.480437 42 H 3.737488 3.331878 1.083380 2.173862 2.846963 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784702 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540994 4.673031 4.970435 4.253570 2.981753 22 C 4.475792 5.647029 6.064289 5.460538 4.269866 23 C 6.406808 7.599122 8.193997 7.753774 6.631127 24 C 6.516889 7.602636 7.966549 7.359503 6.275650 25 C 7.817188 8.813719 9.057137 8.390313 7.384474 26 C 8.932703 9.965350 10.302364 9.705145 8.691425 27 C 10.153950 11.123640 11.369533 10.729160 9.772019 28 C 10.391226 11.259817 11.335127 10.601969 9.725829 29 C 9.455905 10.260493 10.221270 9.417125 8.582262 30 C 8.134825 8.996839 9.025947 8.239246 7.335582 31 C 11.748581 12.569072 12.582943 11.830876 11.007350 32 H 4.706572 4.813954 5.007571 4.962010 4.780691 33 H 4.037975 5.137482 6.063686 6.005122 5.065727 34 H 1.079162 2.124414 3.390734 3.862243 3.389825 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892706 2.680177 37 H 7.259839 8.457353 9.130683 8.761685 7.655362 38 H 8.973323 10.074172 10.549269 10.039890 8.983871 39 H 11.031524 12.025131 12.331284 11.733343 10.765474 40 H 9.872041 10.579104 10.399841 9.532351 8.788151 41 H 7.472499 8.266542 8.182470 7.322484 6.456849 42 H 4.063706 5.012009 5.101028 4.183376 2.937908 43 H 4.395573 5.620640 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011788 2.500890 1.397179 27 C 7.205671 5.973455 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153502 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213698 32 H 6.491697 7.731853 9.827942 9.944955 11.274135 33 H 4.645834 5.319028 6.721275 7.304540 8.753981 34 H 3.869498 4.581447 6.217322 6.556879 7.921776 35 H 5.999230 7.050552 9.126274 8.866199 9.894431 36 H 1.080597 2.085192 4.450153 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192237 4.832313 2.704944 2.735571 2.158525 39 H 8.138341 6.859894 5.045625 4.640085 3.394282 40 H 6.933628 6.173890 5.897972 4.612335 3.394989 41 H 4.460967 3.762816 4.053944 2.659028 2.141221 42 H 2.691027 3.886510 6.089345 5.901556 7.094178 43 H 2.826469 3.561691 5.291471 5.482139 6.803185 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434490 13.670141 13.854999 12.829427 11.508835 33 H 9.625362 10.974682 11.514449 10.804058 9.431880 34 H 8.922489 10.199207 10.576865 9.754730 8.413735 35 H 11.135154 12.155785 12.068033 10.938072 9.798264 36 H 6.238316 7.306445 7.293368 6.203430 4.908006 37 H 2.876397 4.206575 5.251150 5.289071 4.302193 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292272 9.440315 9.551287 8.536415 7.252286 43 H 7.806066 9.058901 9.422067 8.615472 7.289890 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933984 4.153353 0.000000 34 H 11.961162 4.989874 3.570838 0.000000 35 H 13.271855 5.609245 7.027141 4.251742 0.000000 36 H 8.608658 6.637567 5.409976 4.506866 5.821173 37 H 6.581517 10.688772 7.349300 6.961835 10.046836 38 H 4.567918 12.460958 9.366728 8.833877 11.410916 39 H 2.664446 14.569343 11.702432 11.008885 13.118468 40 H 2.667201 13.146650 11.418677 10.270980 11.058495 41 H 4.585073 10.736530 8.980987 7.865081 8.942041 42 H 10.873264 4.576695 3.828176 4.524067 6.135249 43 H 10.797526 5.146774 2.781332 4.432925 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590568 2.205562 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525629 6.310316 4.944784 4.290253 0.000000 41 H 4.099305 4.782051 4.286275 4.943659 2.474105 42 H 2.673876 7.060796 8.459071 10.369238 8.874991 43 H 3.380086 6.114645 7.755263 9.875802 9.147342 41 42 43 41 H 0.000000 42 H 6.515727 0.000000 43 H 6.776025 1.779838 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): 0.3357452 0.0584791 0.0557241 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 2822.9050731459 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 = 2822.8698554727 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1300. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2139 1837. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 862. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2364 1506. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 1 cycles NFock= 1 Conv=0.98D-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 -0.000000510 -0.000000137 -0.000000233 2 9 -0.000001636 0.000001458 0.000000638 3 9 0.000000303 -0.000000006 0.000000108 4 8 -0.000001106 0.000000012 -0.000000375 5 1 -0.000001158 0.000000332 -0.000000143 6 7 -0.000002034 -0.000000224 -0.000000949 7 7 -0.000000959 -0.000000372 -0.000000654 8 7 -0.000001129 -0.000000416 -0.000000754 9 7 0.000000552 -0.000000200 0.000000083 10 7 0.000003094 -0.000000327 0.000000823 11 6 -0.000001579 -0.000000247 -0.000000777 12 6 -0.000001682 -0.000000350 -0.000000928 13 6 -0.000000633 -0.000000526 -0.000000690 14 6 -0.000000595 -0.000000039 -0.000000249 15 6 -0.000000628 0.000000290 0.000000102 16 6 -0.000001108 0.000000765 0.000000247 17 6 -0.000001174 0.000001065 0.000000522 18 6 -0.000000728 0.000001010 0.000000646 19 6 -0.000000216 0.000000971 0.000000506 20 6 -0.000000207 0.000000212 0.000000248 21 6 -0.000000061 -0.000000146 -0.000000093 22 6 0.000000048 -0.000000077 -0.000000053 23 6 0.000000025 -0.000000156 -0.000000185 24 6 0.000000595 -0.000000148 -0.000000002 25 6 0.000001106 -0.000000213 0.000000230 26 6 0.000001193 -0.000000261 0.000000168 27 6 0.000001702 -0.000000322 0.000000348 28 6 0.000002148 -0.000000287 0.000000531 29 6 0.000002062 -0.000000186 0.000000543 30 6 0.000001553 -0.000000201 0.000000398 31 6 0.000002656 -0.000000253 0.000000817 32 1 -0.000001665 -0.000000160 -0.000000742 33 1 -0.000001858 -0.000000404 -0.000001002 34 1 -0.000001500 0.000000748 0.000000098 35 1 -0.000000717 0.000001431 0.000000944 36 1 0.000000354 -0.000000129 0.000000012 37 1 -0.000000111 -0.000000162 -0.000000221 38 1 0.000000767 -0.000000283 0.000000026 39 1 0.000001675 -0.000000339 0.000000318 40 1 0.000002481 -0.000000168 0.000000764 41 1 0.000001561 -0.000000136 0.000000471 42 1 -0.000000214 -0.000000628 -0.000000623 43 1 -0.000000670 -0.000000791 -0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003094 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000084 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 Trust test= 0.00D+00 RLast= 7.10D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-2.10037414D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.01228 0.98772 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 -0.00000 0.00000 0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 -0.00000 0.00000 0.00000 2.66225 R7 2.56516 -0.00000 -0.00000 0.00000 0.00000 2.56516 R8 2.48829 0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 -0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 -0.00000 0.00000 -0.00000 2.48860 R11 2.54132 0.00000 -0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 -0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 0.00000 2.52758 R14 2.52833 -0.00000 -0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 -0.00000 -0.00000 0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 0.00000 2.03332 R18 2.91840 -0.00000 -0.00000 0.00000 -0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 0.00000 2.04729 R20 2.05648 0.00000 0.00000 -0.00000 0.00000 2.05648 R21 2.94906 -0.00000 -0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 -0.00000 0.00000 -0.00000 2.77743 R23 2.63478 -0.00000 -0.00000 0.00000 -0.00000 2.63478 R24 2.62752 0.00000 -0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 0.00000 2.61351 R26 2.03932 -0.00000 -0.00000 0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 0.00000 0.00000 -0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 -0.00000 0.00000 2.05050 R30 2.57458 0.00000 0.00000 -0.00000 0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 -0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 -0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 0.00000 2.12152 A12 1.92489 -0.00000 -0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 -0.00000 0.00000 0.00000 2.21906 A14 2.13923 0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 -0.00000 0.00000 -0.00000 1.93273 A16 1.87810 0.00000 -0.00000 0.00000 -0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 0.00000 1.91814 A18 1.92701 0.00000 -0.00000 0.00000 0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 -0.00000 0.00000 1.83240 A22 1.94697 0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 -0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 -0.00000 0.00000 0.00000 1.03035 D45 0.09162 0.00000 0.00000 -0.00000 0.00000 0.09162 D46 -3.03115 0.00000 0.00000 -0.00000 0.00000 -3.03115 D47 -1.97013 0.00000 0.00000 -0.00000 0.00000 -1.97013 D48 1.19029 0.00000 0.00000 -0.00000 0.00000 1.19029 D49 2.21915 0.00000 0.00000 -0.00000 0.00000 2.21915 D50 -0.90362 0.00000 0.00000 -0.00000 0.00000 -0.90362 D51 -3.08135 0.00000 -0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 0.00000 0.00000 -0.00964 D53 -0.02929 0.00000 -0.00000 0.00000 0.00000 -0.02929 D54 3.04243 -0.00000 -0.00000 0.00000 -0.00000 3.04243 D55 0.04918 -0.00000 -0.00000 0.00000 -0.00000 0.04918 D56 3.13714 -0.00000 -0.00000 0.00000 -0.00000 3.13714 D57 -3.00153 0.00000 -0.00000 0.00000 -0.00000 -3.00153 D58 0.08644 -0.00000 -0.00000 0.00000 -0.00000 0.08644 D59 3.13805 -0.00000 -0.00000 0.00000 -0.00000 3.13805 D60 -0.06331 0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 -0.00000 0.00000 0.00000 0.06371 D62 -3.13765 0.00000 0.00000 -0.00000 0.00000 -3.13765 D63 -3.10149 0.00000 0.00000 -0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 -0.00000 -0.00000 0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 -0.00000 0.00000 -0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 0.00000 0.00000 -0.00000 0.00000 3.03552 D69 3.03706 -0.00000 -0.00000 0.00000 0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 0.00000 0.00000 -0.00000 0.00000 0.09278 D72 -3.10669 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 -0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 0.00000 0.00507 D76 3.13565 -0.00000 -0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07502 D80 0.06711 0.00000 0.00000 0.00000 0.00000 0.06712 D81 0.07816 0.00000 0.00000 -0.00000 0.00000 0.07816 D82 -3.06288 0.00000 0.00000 -0.00000 0.00000 -3.06288 D83 -3.13840 -0.00000 -0.00000 0.00000 0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 -0.00000 0.00000 0.00000 0.00265 D86 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 -0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 -0.00000 0.00000 -3.14069 D93 3.13502 0.00000 -0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 -0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14128 -0.00000 0.00000 -0.00000 0.00000 3.14128 D97 3.13874 -0.00000 -0.00000 -0.00000 -0.00000 3.13874 D98 -0.00214 -0.00000 -0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 -0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 -0.00000 0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 -0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 -0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 -0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.469703D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233470 5.334818 7.763214 2 9 0 -0.209875 7.357468 1.458837 3 9 0 3.035394 10.100012 4.839445 4 8 0 2.786669 5.893094 5.091415 5 1 0 1.841209 5.708172 5.039599 6 7 0 4.846988 6.242485 1.499961 7 7 0 4.806166 8.242545 2.548198 8 7 0 4.711674 7.233155 3.441764 9 7 0 1.918370 7.707937 8.768186 10 7 0 -0.159762 9.190520 15.909510 11 6 0 4.889055 7.595861 1.404001 12 6 0 4.725127 6.052915 2.797282 13 6 0 4.466989 7.506986 4.832561 14 6 0 2.978492 7.285975 5.179771 15 6 0 2.077013 8.054429 4.163790 16 6 0 1.283490 7.344932 3.263286 17 6 0 0.549890 8.050028 2.326594 18 6 0 0.525054 9.443467 2.307302 19 6 0 1.348625 10.127442 3.174044 20 6 0 2.124194 9.440052 4.058439 21 6 0 2.626811 7.812876 6.505994 22 6 0 2.252291 7.097362 7.625952 23 6 0 1.777278 5.495467 9.377437 24 6 0 1.657971 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080425 26 6 0 1.068403 6.441365 12.147570 27 6 0 0.700320 6.918352 13.391497 28 6 0 0.530015 8.292023 13.583793 29 6 0 0.732244 9.179785 12.523068 30 6 0 1.099784 8.692671 11.283587 31 6 0 0.149374 8.788414 14.867565 32 1 0 4.989790 8.118153 0.467346 33 1 0 4.646967 5.111121 3.311739 34 1 0 1.269193 6.266408 3.229056 35 1 0 -0.182924 9.937141 1.649693 36 1 0 2.643799 8.886338 6.628801 37 1 0 1.608234 4.622606 9.985544 38 1 0 1.201770 5.377086 12.017797 39 1 0 0.545728 6.235933 14.214102 40 1 0 0.599876 10.240730 12.676267 41 1 0 1.258040 9.368505 10.456528 42 1 0 4.749549 8.536195 5.018573 43 1 0 5.061611 6.838366 5.451950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057352 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776930 4.443982 4.555700 0.964768 0.000000 6 N 6.847093 5.178488 5.414291 4.155181 4.674316 7 N 6.501541 5.208717 3.440295 4.008272 4.628293 8 N 5.331052 5.307457 3.603095 2.867535 3.621908 9 N 2.596334 7.620948 4.733368 4.191210 4.231711 10 N 9.325027 14.566555 11.557791 11.686986 11.588166 11 C 7.252865 5.104795 4.637791 4.573452 5.105910 12 C 5.602188 5.277076 4.837833 3.007692 3.669308 13 C 4.277342 5.768659 2.961976 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514046 3.610039 2.357841 2.456719 2.515465 16 C 5.019200 2.342292 3.625453 2.776587 2.478976 17 C 6.305842 1.345320 4.085901 4.159300 3.809487 18 C 7.040360 2.368841 3.625549 5.046914 4.811459 19 C 6.694227 3.611595 2.370548 4.865592 4.822124 20 C 5.530845 4.067304 1.369600 3.753242 3.869068 21 C 2.806438 5.807579 2.859251 2.390011 2.682772 22 C 1.767981 6.645541 4.170585 2.856519 2.964466 23 C 1.685122 8.373772 6.586203 4.421195 4.343521 24 C 2.555758 8.514431 6.054425 4.884879 4.846671 25 C 3.984066 9.734900 7.056297 6.340606 6.278205 26 C 4.669519 10.803808 8.406156 7.283019 7.187354 27 C 6.044476 11.975377 9.418765 8.619476 8.515889 28 C 6.747293 12.183407 9.274124 9.108668 9.022127 29 C 6.300291 11.252806 8.073994 8.381675 8.323714 30 C 4.995342 10.001184 6.874166 7.001872 6.960196 31 C 8.169613 13.489650 10.517252 10.531444 10.437390 32 H 8.280939 5.347730 5.182922 5.584500 6.052030 33 H 5.068594 5.662882 5.460777 2.690620 3.348768 34 H 4.728243 2.551809 4.517670 2.431148 1.979115 35 H 8.024679 2.586864 4.534160 6.084262 5.785564 36 H 3.750808 6.099953 2.197304 3.368007 3.642863 37 H 2.415970 9.137270 7.649908 5.191854 5.069033 38 H 4.378089 10.835418 8.786180 7.124110 7.015251 39 H 6.728628 12.826752 10.440965 9.400148 9.280534 40 H 7.132649 11.610324 8.207760 9.011879 8.966810 41 H 4.947326 9.335817 5.936810 6.572642 6.563630 42 H 4.910451 6.217475 2.327217 3.293051 4.056673 43 H 3.949808 6.633474 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971916 6.878475 6.033136 0.000000 10 N 15.536845 14.285788 13.528002 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802109 14.340057 13 C 3.584631 2.423716 1.438460 4.693079 12.121877 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177075 2.852587 4.620139 12.010653 16 C 4.125921 3.704904 3.434646 5.553267 12.861421 17 C 4.734510 4.266387 4.385354 6.594230 13.649173 18 C 5.438492 4.452883 4.868292 6.833478 13.621785 19 C 5.489443 3.987369 4.445072 6.121523 12.858660 20 C 4.917708 3.302699 3.456260 5.022381 12.071728 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707535 5.798043 4.855351 1.337537 8.877874 23 C 8.487390 7.959843 6.845615 2.299156 7.750711 24 C 8.864421 7.984163 7.019267 1.337936 6.840371 25 C 10.282851 9.281672 8.378387 2.432346 5.372533 26 C 11.299949 10.457680 9.470555 3.707679 4.818551 27 C 12.611910 11.669987 10.732532 4.845832 3.498983 28 C 12.994455 11.835213 11.021262 5.045667 2.586899 29 C 12.127149 10.815419 10.104222 4.203852 3.501967 30 C 10.759381 9.499837 8.756147 2.822592 4.820111 31 C 14.395908 13.181445 12.400900 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630348 14.087227 34 H 3.973784 4.108390 3.581972 5.760330 13.091457 35 H 6.242829 5.345089 5.871979 7.749692 14.279368 36 H 6.176487 4.662790 4.143225 2.547910 9.699693 37 H 9.225977 8.868192 7.698529 3.331277 7.686678 38 H 11.165187 10.529759 9.450543 4.062801 5.616180 39 H 13.422007 12.580586 11.592792 5.805940 3.478751 40 H 12.606892 11.147349 10.546488 4.840099 3.483368 41 H 10.142615 8.740633 8.105196 2.458458 5.637096 42 H 4.201337 2.488410 2.045891 4.770868 11.964196 43 H 4.002419 3.235544 2.078259 4.651187 11.922916 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242962 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705581 3.552964 2.559184 1.394264 17 C 4.459350 4.652161 4.681712 3.823938 2.389019 18 C 4.824325 5.420012 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253415 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524658 3.588275 2.558660 3.596285 23 C 8.813087 7.231805 5.651252 4.719029 5.815517 24 C 8.981316 7.639055 5.702322 4.777897 5.732284 25 C 10.334506 9.063662 7.020490 6.142932 7.002078 26 C 11.461000 10.047409 8.136050 7.274066 8.207315 27 C 12.716312 11.365978 9.369615 8.529810 9.398751 28 C 12.955046 11.788189 9.628090 8.811059 9.549142 29 C 11.975874 10.968653 8.711515 7.909245 8.541215 30 C 10.638035 9.598375 7.372901 6.539488 7.214834 31 C 14.323209 13.195159 10.999326 10.203655 10.900703 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266342 3.489339 3.786313 2.786846 2.173320 35 H 5.591684 6.363421 6.136611 5.429979 3.869444 36 H 5.831384 5.200072 2.907424 2.184689 2.662629 37 H 9.656444 7.964416 6.560896 5.662737 6.774214 38 H 11.453022 9.893871 8.174702 7.318415 8.343838 39 H 13.594580 12.159139 10.247204 9.414885 10.327659 40 H 12.347322 11.495644 9.162513 8.401537 8.912020 41 H 9.913363 9.037581 6.737330 5.927988 6.480436 42 H 3.737488 3.331878 1.083380 2.173862 2.846963 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784702 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540994 4.673031 4.970435 4.253570 2.981753 22 C 4.475792 5.647029 6.064289 5.460538 4.269866 23 C 6.406808 7.599122 8.193997 7.753774 6.631127 24 C 6.516889 7.602636 7.966549 7.359503 6.275650 25 C 7.817188 8.813719 9.057137 8.390313 7.384475 26 C 8.932704 9.965351 10.302365 9.705146 8.691425 27 C 10.153950 11.123641 11.369534 10.729161 9.772019 28 C 10.391226 11.259818 11.335127 10.601969 9.725829 29 C 9.455904 10.260492 10.221269 9.417124 8.582262 30 C 8.134825 8.996838 9.025946 8.239246 7.335582 31 C 11.748581 12.569072 12.582943 11.830876 11.007350 32 H 4.706572 4.813954 5.007571 4.962010 4.780691 33 H 4.037974 5.137482 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389825 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259839 8.457353 9.130683 8.761685 7.655362 38 H 8.973325 10.074174 10.549271 10.039891 8.983871 39 H 11.031525 12.025133 12.331286 11.733344 10.765474 40 H 9.872040 10.579102 10.399839 9.532350 8.788150 41 H 7.472497 8.266540 8.182467 7.322483 6.456848 42 H 4.063706 5.012009 5.101028 4.183376 2.937908 43 H 4.395573 5.620640 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011411 4.719847 3.011788 2.500890 1.397179 27 C 7.205671 5.973455 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153502 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213698 32 H 6.491697 7.731853 9.827942 9.944955 11.274135 33 H 4.645834 5.319028 6.721274 7.304540 8.753981 34 H 3.869498 4.581447 6.217322 6.556879 7.921776 35 H 5.999230 7.050552 9.126274 8.866199 9.894432 36 H 1.080597 2.085192 4.450153 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192237 4.832313 2.704944 2.735571 2.158525 39 H 8.138341 6.859894 5.045625 4.640085 3.394282 40 H 6.933629 6.173890 5.897971 4.612335 3.394989 41 H 4.460968 3.762816 4.053944 2.659028 2.141221 42 H 2.691027 3.886510 6.089344 5.901556 7.094178 43 H 2.826469 3.561691 5.291471 5.482139 6.803185 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434490 13.670141 13.854999 12.829427 11.508835 33 H 9.625362 10.974681 11.514449 10.804058 9.431880 34 H 8.922490 10.199208 10.576865 9.754729 8.413734 35 H 11.135155 12.155787 12.068034 10.938071 9.798263 36 H 6.238316 7.306445 7.293368 6.203430 4.908007 37 H 2.876397 4.206575 5.251150 5.289071 4.302193 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292271 9.440314 9.551287 8.536416 7.252287 43 H 7.806065 9.058900 9.422067 8.615473 7.289891 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933984 4.153353 0.000000 34 H 11.961162 4.989874 3.570838 0.000000 35 H 13.271855 5.609245 7.027140 4.251742 0.000000 36 H 8.608658 6.637567 5.409976 4.506865 5.821173 37 H 6.581516 10.688772 7.349300 6.961836 10.046836 38 H 4.567918 12.460958 9.366727 8.833878 11.410918 39 H 2.664446 14.569343 11.702431 11.008886 13.118470 40 H 2.667201 13.146650 11.418678 10.270979 11.058493 41 H 4.585073 10.736530 8.980988 7.865079 8.942038 42 H 10.873264 4.576695 3.828176 4.524067 6.135249 43 H 10.797526 5.146774 2.781332 4.432925 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590568 2.205562 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525630 6.310316 4.944784 4.290253 0.000000 41 H 4.099306 4.782051 4.286275 4.943659 2.474105 42 H 2.673876 7.060796 8.459069 10.369237 8.874993 43 H 3.380086 6.114645 7.755260 9.875801 9.147344 41 42 43 41 H 0.000000 42 H 6.515729 0.000000 43 H 6.776028 1.779838 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): 0.3357452 0.0584791 0.0557241 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 2822.9050723471 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 = 2822.8698546739 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3365 2672. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1691 219. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 4 cycles NFock= 4 Conv=0.25D-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 -0.000000513 -0.000000136 -0.000000278 2 9 -0.000001628 0.000001455 0.000000653 3 9 0.000000277 -0.000000017 0.000000081 4 8 -0.000001089 0.000000011 -0.000000377 5 1 -0.000001163 0.000000329 -0.000000141 6 7 -0.000002005 -0.000000235 -0.000000932 7 7 -0.000001020 -0.000000358 -0.000000677 8 7 -0.000001114 -0.000000422 -0.000000755 9 7 0.000000562 -0.000000155 0.000000075 10 7 0.000003106 -0.000000318 0.000000847 11 6 -0.000001571 -0.000000244 -0.000000772 12 6 -0.000001674 -0.000000355 -0.000000932 13 6 -0.000000642 -0.000000514 -0.000000686 14 6 -0.000000576 -0.000000048 -0.000000259 15 6 -0.000000632 0.000000337 0.000000091 16 6 -0.000001111 0.000000748 0.000000233 17 6 -0.000001166 0.000001093 0.000000509 18 6 -0.000000697 0.000001086 0.000000696 19 6 -0.000000231 0.000000770 0.000000520 20 6 -0.000000224 0.000000311 0.000000222 21 6 -0.000000045 -0.000000127 -0.000000116 22 6 0.000000038 -0.000000099 -0.000000063 23 6 0.000000017 -0.000000169 -0.000000160 24 6 0.000000571 -0.000000168 0.000000035 25 6 0.000001097 -0.000000207 0.000000228 26 6 0.000001106 -0.000000271 0.000000167 27 6 0.000001619 -0.000000296 0.000000335 28 6 0.000002144 -0.000000272 0.000000551 29 6 0.000002144 -0.000000199 0.000000598 30 6 0.000001626 -0.000000177 0.000000433 31 6 0.000002667 -0.000000285 0.000000741 32 1 -0.000001666 -0.000000162 -0.000000741 33 1 -0.000001852 -0.000000400 -0.000001002 34 1 -0.000001494 0.000000745 0.000000097 35 1 -0.000000720 0.000001417 0.000000956 36 1 0.000000358 -0.000000120 0.000000017 37 1 -0.000000111 -0.000000183 -0.000000206 38 1 0.000000715 -0.000000297 0.000000007 39 1 0.000001627 -0.000000345 0.000000298 40 1 0.000002538 -0.000000171 0.000000772 41 1 0.000001614 -0.000000128 0.000000477 42 1 -0.000000219 -0.000000629 -0.000000624 43 1 -0.000000665 -0.000000792 -0.000000918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003106 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000052 RMS 0.000000012 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= -4.64D-11 DEPred=-4.47D-12 R= 1.04D+01 Trust test= 1.04D+01 RLast= 6.39D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-3.71614573D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.87736 0.12264 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 -0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 -0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 -0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 0.00000 -0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 -0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 -0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 -0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 -0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 -0.00000 -0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 0.00000 -0.00000 0.00000 0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 0.00000 -0.00000 0.00000 0.00000 2.04729 R20 2.05648 0.00000 -0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 -0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 0.00000 -0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 -0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 0.00000 -0.00000 0.00000 0.00000 2.60298 R29 2.05050 -0.00000 -0.00000 0.00000 0.00000 2.05050 R30 2.57458 0.00000 -0.00000 0.00000 0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 -0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 0.00000 -0.00000 0.00000 0.00000 2.61190 R39 2.04171 -0.00000 -0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 -0.00000 -0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 -0.00000 0.00000 0.00000 2.64167 R43 2.69865 0.00000 -0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 -0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 -0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 -0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 0.00000 -0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 -0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 0.00000 -0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 -0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 -0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 -0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 0.00000 -0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 0.00000 -0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 -0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 -0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 -0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.08644 D59 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 0.00000 0.00000 -0.06331 D61 0.06371 -0.00000 -0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 -0.00000 -0.00000 0.00000 0.00000 -3.13765 D63 -3.10149 0.00000 -0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 -0.00000 0.00000 -0.04361 D68 3.03552 -0.00000 -0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 0.00000 -0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 -0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 -0.00000 0.00000 0.00000 0.09278 D72 -3.10669 0.00000 0.00000 0.00000 0.00000 -3.10669 D73 -3.06735 -0.00000 -0.00000 0.00000 0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 -0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 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-0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14128 0.00000 -0.00000 -0.00000 -0.00000 3.14128 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D98 -0.00214 0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 0.00000 -0.00000 0.00000 0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 -0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.639658D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233472 5.334818 7.763215 2 9 0 -0.209877 7.357468 1.458839 3 9 0 3.035396 10.100012 4.839445 4 8 0 2.786670 5.893094 5.091415 5 1 0 1.841209 5.708171 5.039600 6 7 0 4.846985 6.242485 1.499960 7 7 0 4.806166 8.242545 2.548198 8 7 0 4.711674 7.233155 3.441764 9 7 0 1.918372 7.707937 8.768187 10 7 0 -0.159766 9.190521 15.909508 11 6 0 4.889054 7.595862 1.404000 12 6 0 4.725125 6.052915 2.797280 13 6 0 4.466990 7.506985 4.832560 14 6 0 2.978492 7.285975 5.179771 15 6 0 2.077013 8.054428 4.163791 16 6 0 1.283489 7.344932 3.263288 17 6 0 0.549889 8.050028 2.326596 18 6 0 0.525054 9.443467 2.307303 19 6 0 1.348626 10.127442 3.174045 20 6 0 2.124195 9.440051 4.058439 21 6 0 2.626813 7.812876 6.505994 22 6 0 2.252293 7.097362 7.625952 23 6 0 1.777281 5.495467 9.377438 24 6 0 1.657973 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080425 26 6 0 1.068403 6.441365 12.147570 27 6 0 0.700319 6.918352 13.391496 28 6 0 0.530014 8.292023 13.583793 29 6 0 0.732243 9.179785 12.523068 30 6 0 1.099784 8.692671 11.283587 31 6 0 0.149371 8.788415 14.867564 32 1 0 4.989789 8.118154 0.467346 33 1 0 4.646965 5.111121 3.311737 34 1 0 1.269192 6.266408 3.229058 35 1 0 -0.182924 9.937141 1.649695 36 1 0 2.643801 8.886337 6.628801 37 1 0 1.608236 4.622607 9.985544 38 1 0 1.201770 5.377086 12.017797 39 1 0 0.545726 6.235933 14.214102 40 1 0 0.599875 10.240730 12.676266 41 1 0 1.258041 9.368505 10.456527 42 1 0 4.749550 8.536194 5.018572 43 1 0 5.061612 6.838365 5.451949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057352 0.000000 3 F 5.647883 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776931 4.443982 4.555700 0.964768 0.000000 6 N 6.847093 5.178487 5.414290 4.155181 4.674316 7 N 6.501541 5.208718 3.440294 4.008272 4.628294 8 N 5.331052 5.307457 3.603094 2.867535 3.621909 9 N 2.596334 7.620946 4.733368 4.191210 4.231711 10 N 9.325027 14.566552 11.557791 11.686986 11.588165 11 C 7.252865 5.104795 4.637790 4.573453 5.105910 12 C 5.602188 5.277076 4.837831 3.007692 3.669307 13 C 4.277342 5.768659 2.961975 2.344169 3.189564 14 C 3.322085 4.900627 2.835112 1.408801 1.950007 15 C 4.514046 3.610039 2.357841 2.456719 2.515465 16 C 5.019200 2.342292 3.625453 2.776587 2.478976 17 C 6.305842 1.345320 4.085901 4.159300 3.809486 18 C 7.040360 2.368841 3.625549 5.046914 4.811459 19 C 6.694227 3.611595 2.370549 4.865592 4.822124 20 C 5.530845 4.067304 1.369600 3.753242 3.869068 21 C 2.806438 5.807579 2.859251 2.390011 2.682772 22 C 1.767981 6.645541 4.170585 2.856518 2.964466 23 C 1.685121 8.373771 6.586203 4.421195 4.343521 24 C 2.555758 8.514430 6.054425 4.884879 4.846671 25 C 3.984066 9.734898 7.056298 6.340605 6.278204 26 C 4.669519 10.803805 8.406156 7.283019 7.187354 27 C 6.044476 11.975374 9.418765 8.619476 8.515888 28 C 6.747293 12.183403 9.274124 9.108668 9.022126 29 C 6.300291 11.252803 8.073994 8.381674 8.323713 30 C 4.995342 10.001182 6.874167 7.001871 6.960196 31 C 8.169613 13.489646 10.517252 10.531444 10.437389 32 H 8.280939 5.347731 5.182921 5.584501 6.052031 33 H 5.068594 5.662881 5.460776 2.690620 3.348768 34 H 4.728243 2.551809 4.517670 2.431148 1.979114 35 H 8.024679 2.586864 4.534160 6.084262 5.785564 36 H 3.750808 6.099952 2.197304 3.368007 3.642863 37 H 2.415970 9.137270 7.649908 5.191853 5.069033 38 H 4.378089 10.835416 8.786180 7.124110 7.015251 39 H 6.728628 12.826749 10.440965 9.400148 9.280534 40 H 7.132649 11.610321 8.207760 9.011879 8.966809 41 H 4.947325 9.335815 5.936810 6.572641 6.563629 42 H 4.910450 6.217476 2.327217 3.293051 4.056673 43 H 3.949808 6.633474 3.888323 2.489756 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971916 6.878475 6.033136 0.000000 10 N 15.536845 14.285789 13.528003 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802109 14.340058 13 C 3.584631 2.423716 1.438460 4.693079 12.121879 14 C 4.256895 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177075 2.852586 4.620139 12.010652 16 C 4.125921 3.704904 3.434646 5.553266 12.861418 17 C 4.734509 4.266387 4.385354 6.594229 13.649170 18 C 5.438491 4.452883 4.868292 6.833477 13.621782 19 C 5.489442 3.987368 4.445071 6.121522 12.858658 20 C 4.917707 3.302699 3.456259 5.022380 12.071726 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707535 5.798043 4.855351 1.337537 8.877874 23 C 8.487390 7.959843 6.845615 2.299156 7.750711 24 C 8.864421 7.984163 7.019267 1.337936 6.840371 25 C 10.282851 9.281672 8.378387 2.432346 5.372533 26 C 11.299949 10.457680 9.470556 3.707679 4.818551 27 C 12.611911 11.669987 10.732533 4.845832 3.498983 28 C 12.994455 11.835214 11.021263 5.045667 2.586899 29 C 12.127149 10.815419 10.104223 4.203852 3.501967 30 C 10.759381 9.499837 8.756148 2.822592 4.820111 31 C 14.395909 13.181445 12.400901 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630348 14.087228 34 H 3.973784 4.108391 3.581972 5.760329 13.091455 35 H 6.242827 5.345089 5.871979 7.749691 14.279364 36 H 6.176487 4.662790 4.143225 2.547910 9.699693 37 H 9.225977 8.868193 7.698529 3.331277 7.686678 38 H 11.165188 10.529760 9.450543 4.062801 5.616180 39 H 13.422008 12.580587 11.592793 5.805940 3.478751 40 H 12.606892 11.147349 10.546489 4.840099 3.483368 41 H 10.142614 8.740632 8.105196 2.458458 5.637096 42 H 4.201337 2.488410 2.045891 4.770868 11.964197 43 H 4.002419 3.235544 2.078259 4.651188 11.922918 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242962 3.201160 1.544353 0.000000 15 C 3.966649 3.589694 2.541444 1.560577 0.000000 16 C 4.064482 3.705581 3.552964 2.559184 1.394264 17 C 4.459350 4.652160 4.681712 3.823938 2.389019 18 C 4.824324 5.420011 5.066138 4.350311 2.790081 19 C 4.698573 5.305136 4.397916 3.841007 2.409882 20 C 4.253414 4.452870 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524658 3.588275 2.558660 3.596284 23 C 8.813087 7.231805 5.651252 4.719029 5.815517 24 C 8.981316 7.639055 5.702323 4.777897 5.732284 25 C 10.334506 9.063663 7.020490 6.142932 7.002078 26 C 11.461001 10.047409 8.136050 7.274066 8.207314 27 C 12.716312 11.365979 9.369615 8.529810 9.398750 28 C 12.955046 11.788190 9.628091 8.811059 9.549141 29 C 11.975874 10.968654 8.711515 7.909245 8.541214 30 C 10.638035 9.598375 7.372901 6.539488 7.214833 31 C 14.323209 13.195159 10.999327 10.203655 10.900702 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999213 34 H 4.266343 3.489339 3.786313 2.786846 2.173320 35 H 5.591683 6.363420 6.136611 5.429979 3.869444 36 H 5.831383 5.200071 2.907424 2.184689 2.662629 37 H 9.656444 7.964416 6.560896 5.662737 6.774213 38 H 11.453022 9.893872 8.174703 7.318415 8.343838 39 H 13.594580 12.159140 10.247205 9.414886 10.327658 40 H 12.347322 11.495644 9.162514 8.401537 8.912019 41 H 9.913363 9.037581 6.737330 5.927988 6.480435 42 H 3.737488 3.331878 1.083380 2.173862 2.846963 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673031 4.970435 4.253570 2.981753 22 C 4.475792 5.647028 6.064288 5.460538 4.269866 23 C 6.406808 7.599121 8.193997 7.753774 6.631127 24 C 6.516888 7.602635 7.966548 7.359502 6.275649 25 C 7.817187 8.813718 9.057135 8.390313 7.384474 26 C 8.932703 9.965350 10.302364 9.705145 8.691424 27 C 10.153949 11.123639 11.369532 10.729160 9.772019 28 C 10.391224 11.259815 11.335125 10.601968 9.725828 29 C 9.455902 10.260489 10.221267 9.417123 8.582261 30 C 8.134823 8.996836 9.025944 8.239245 7.335581 31 C 11.748578 12.569070 12.582940 11.830874 11.007349 32 H 4.706572 4.813954 5.007570 4.962009 4.780690 33 H 4.037973 5.137481 6.063684 6.005121 5.065725 34 H 1.079162 2.124414 3.390734 3.862243 3.389825 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857246 4.845082 3.892705 2.680177 37 H 7.259838 8.457352 9.130683 8.761685 7.655362 38 H 8.973323 10.074173 10.549270 10.039890 8.983871 39 H 11.031523 12.025130 12.331284 11.733343 10.765474 40 H 9.872038 10.579099 10.399837 9.532348 8.788149 41 H 7.472496 8.266538 8.182466 7.322482 6.456847 42 H 4.063706 5.012010 5.101029 4.183376 2.937908 43 H 4.395573 5.620640 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011411 4.719847 3.011788 2.500890 1.397179 27 C 7.205671 5.973455 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454689 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153502 3.783453 2.471842 1.397876 31 C 8.775263 7.728058 6.605685 5.681542 4.213698 32 H 6.491697 7.731853 9.827942 9.944955 11.274135 33 H 4.645834 5.319028 6.721275 7.304541 8.753981 34 H 3.869497 4.581447 6.217321 6.556878 7.921775 35 H 5.999230 7.050551 9.126274 8.866198 9.894430 36 H 1.080597 2.085192 4.450153 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930855 38 H 6.192237 4.832313 2.704944 2.735571 2.158525 39 H 8.138341 6.859894 5.045625 4.640085 3.394282 40 H 6.933628 6.173890 5.897971 4.612335 3.394989 41 H 4.460967 3.762816 4.053944 2.659028 2.141221 42 H 2.691027 3.886510 6.089344 5.901556 7.094178 43 H 2.826470 3.561691 5.291471 5.482140 6.803186 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434490 13.670141 13.854999 12.829427 11.508835 33 H 9.625363 10.974682 11.514450 10.804059 9.431881 34 H 8.922488 10.199206 10.576863 9.754727 8.413732 35 H 11.135154 12.155784 12.068031 10.938069 9.798260 36 H 6.238316 7.306445 7.293368 6.203430 4.908007 37 H 2.876397 4.206575 5.251150 5.289071 4.302193 38 H 1.080425 2.124619 3.376457 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292271 9.440315 9.551288 8.536417 7.252288 43 H 7.806067 9.058901 9.422069 8.615475 7.289893 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933985 4.153353 0.000000 34 H 11.961160 4.989875 3.570837 0.000000 35 H 13.271851 5.609244 7.027139 4.251742 0.000000 36 H 8.608658 6.637567 5.409976 4.506865 5.821173 37 H 6.581517 10.688772 7.349301 6.961835 10.046836 38 H 4.567918 12.460958 9.366728 8.833877 11.410917 39 H 2.664446 14.569343 11.702432 11.008884 13.118467 40 H 2.667201 13.146650 11.418679 10.270977 11.058490 41 H 4.585073 10.736530 8.980988 7.865078 8.942036 42 H 10.873265 4.576695 3.828177 4.524067 6.135249 43 H 10.797528 5.146774 2.781332 4.432925 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590568 2.205562 0.000000 39 H 8.304418 4.648919 2.447809 0.000000 40 H 6.525630 6.310316 4.944784 4.290253 0.000000 41 H 4.099306 4.782051 4.286275 4.943659 2.474105 42 H 2.673876 7.060795 8.459069 10.369238 8.874994 43 H 3.380086 6.114645 7.755262 9.875803 9.147346 41 42 43 41 H 0.000000 42 H 6.515730 0.000000 43 H 6.776029 1.779838 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): 0.3357452 0.0584791 0.0557241 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 2822.9051324712 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 = 2822.8699147967 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3198. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 2334 1824. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3198. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 3230 1777. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 1 cycles NFock= 1 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 -0.000000520 -0.000000127 -0.000000295 2 9 -0.000001600 0.000001445 0.000000638 3 9 0.000000212 -0.000000029 0.000000070 4 8 -0.000001080 -0.000000003 -0.000000386 5 1 -0.000001156 0.000000331 -0.000000139 6 7 -0.000001902 -0.000000277 -0.000000890 7 7 -0.000001123 -0.000000323 -0.000000717 8 7 -0.000001092 -0.000000433 -0.000000762 9 7 0.000000602 -0.000000159 0.000000093 10 7 0.000003187 -0.000000315 0.000000888 11 6 -0.000001551 -0.000000236 -0.000000762 12 6 -0.000001704 -0.000000375 -0.000000946 13 6 -0.000000655 -0.000000495 -0.000000665 14 6 -0.000000575 -0.000000056 -0.000000226 15 6 -0.000000621 0.000000362 0.000000112 16 6 -0.000001120 0.000000724 0.000000197 17 6 -0.000001179 0.000001092 0.000000489 18 6 -0.000000699 0.000001083 0.000000683 19 6 -0.000000237 0.000000755 0.000000559 20 6 -0.000000174 0.000000368 0.000000237 21 6 -0.000000053 -0.000000105 -0.000000102 22 6 0.000000013 -0.000000102 -0.000000099 23 6 -0.000000010 -0.000000154 -0.000000149 24 6 0.000000541 -0.000000176 0.000000062 25 6 0.000001088 -0.000000218 0.000000220 26 6 0.000001097 -0.000000261 0.000000146 27 6 0.000001638 -0.000000313 0.000000331 28 6 0.000002149 -0.000000256 0.000000543 29 6 0.000002151 -0.000000191 0.000000595 30 6 0.000001608 -0.000000186 0.000000439 31 6 0.000002615 -0.000000287 0.000000717 32 1 -0.000001657 -0.000000163 -0.000000748 33 1 -0.000001841 -0.000000382 -0.000001007 34 1 -0.000001487 0.000000737 0.000000091 35 1 -0.000000719 0.000001419 0.000000948 36 1 0.000000357 -0.000000135 0.000000020 37 1 -0.000000107 -0.000000186 -0.000000201 38 1 0.000000716 -0.000000296 0.000000007 39 1 0.000001641 -0.000000346 0.000000304 40 1 0.000002541 -0.000000179 0.000000774 41 1 0.000001603 -0.000000126 0.000000475 42 1 -0.000000230 -0.000000638 -0.000000630 43 1 -0.000000666 -0.000000787 -0.000000913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003187 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000063 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 Trust test= 0.00D+00 RLast= 2.75D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.05722116D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 -0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 0.00000 0.00000 2.91841 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 -0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 -0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 -0.00000 -0.00000 1.91763 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00001 0.00001 1.84700 A27 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 -0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 -0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 -0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04308 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12214 A49 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 -0.00000 0.00000 0.00000 0.00000 2.23218 A52 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 -0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 -0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 -0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 -0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 -0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08383 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 0.00001 0.00001 -2.85363 D6 -0.77750 -0.00000 0.00000 0.00000 0.00000 -0.77749 D7 1.29197 0.00000 0.00000 0.00001 0.00001 1.29198 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 0.00000 0.00000 0.00000 0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 -0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00001 -0.00001 1.74901 D21 -0.35855 -0.00000 0.00000 -0.00001 -0.00001 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45077 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00001 0.00001 -3.08261 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 -3.13965 -0.00000 0.00000 -0.00001 -0.00001 -3.13966 D30 1.21195 -0.00000 0.00000 -0.00001 -0.00001 1.21194 D31 -0.88378 -0.00000 0.00000 -0.00001 -0.00001 -0.88379 D32 -2.93628 -0.00000 0.00000 -0.00001 -0.00001 -2.93629 D33 -2.99295 -0.00000 0.00000 -0.00001 -0.00001 -2.99296 D34 1.19450 0.00000 0.00000 -0.00001 -0.00001 1.19449 D35 -0.85799 -0.00000 0.00000 -0.00001 -0.00001 -0.85800 D36 -0.89023 -0.00000 0.00000 -0.00001 -0.00001 -0.89024 D37 -2.98596 -0.00000 0.00000 -0.00001 -0.00001 -2.98597 D38 1.24473 -0.00000 0.00000 -0.00001 -0.00001 1.24472 D39 -0.06819 -0.00000 0.00000 -0.00001 -0.00001 -0.06821 D40 -3.11765 -0.00000 0.00000 -0.00001 -0.00001 -3.11766 D41 1.95647 -0.00000 0.00000 -0.00001 -0.00001 1.95646 D42 -1.09299 0.00000 0.00000 -0.00001 -0.00001 -1.09300 D43 -2.20338 -0.00000 0.00000 -0.00001 -0.00001 -2.20339 D44 1.03035 -0.00000 0.00000 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-3.13765 D63 -3.10149 0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 -0.00001 -0.00001 0.09277 D72 -3.10669 -0.00000 0.00000 -0.00002 -0.00002 -3.10670 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 -0.00001 -0.00001 0.01636 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00001 0.00001 3.13566 D77 -3.12824 -0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00235 D79 -3.07502 0.00000 0.00000 -0.00002 -0.00002 -3.07504 D80 0.06712 -0.00000 0.00000 -0.00002 -0.00002 0.06710 D81 0.07816 -0.00000 0.00000 -0.00002 -0.00002 0.07814 D82 -3.06288 -0.00000 0.00000 -0.00003 -0.00003 -3.06291 D83 -3.13840 -0.00000 0.00000 -0.00001 -0.00001 -3.13841 D84 0.00895 -0.00000 0.00000 -0.00001 -0.00001 0.00894 D85 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00264 D86 -3.13319 0.00000 0.00000 -0.00000 -0.00000 -3.13319 D87 3.13862 0.00000 0.00000 0.00001 0.00001 3.13863 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 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 0.000038 0.000004 NO Predicted change in Energy=-2.098360D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233434 5.334821 7.763206 2 9 0 -0.209824 7.357444 1.458772 3 9 0 3.035337 10.100026 4.839454 4 8 0 2.786656 5.893102 5.091413 5 1 0 1.841198 5.708173 5.039581 6 7 0 4.847027 6.242480 1.499994 7 7 0 4.806161 8.242550 2.548211 8 7 0 4.711674 7.233167 3.441786 9 7 0 1.918335 7.707938 8.768183 10 7 0 -0.159670 9.190515 15.909544 11 6 0 4.889075 7.595856 1.404021 12 6 0 4.725152 6.052921 2.797314 13 6 0 4.466967 7.507007 4.832576 14 6 0 2.978467 7.285985 5.179770 15 6 0 2.076996 8.054430 4.163776 16 6 0 1.283502 7.344925 3.263253 17 6 0 0.549913 8.050013 2.326547 18 6 0 0.525059 9.443451 2.307256 19 6 0 1.348602 10.127436 3.174018 20 6 0 2.124161 9.440054 4.058428 21 6 0 2.626771 7.812883 6.505990 22 6 0 2.252252 7.097366 7.625946 23 6 0 1.777248 5.495467 9.377430 24 6 0 1.657942 6.836584 9.749514 25 6 0 1.270636 7.320229 11.080427 26 6 0 1.068379 6.441359 12.147567 27 6 0 0.700320 6.918345 13.391501 28 6 0 0.530051 8.292018 13.583811 29 6 0 0.732289 9.179784 12.523090 30 6 0 1.099804 8.692670 11.283601 31 6 0 0.149439 8.788409 14.867591 32 1 0 4.989814 8.118140 0.467363 33 1 0 4.647002 5.111131 3.311780 34 1 0 1.269220 6.266401 3.229020 35 1 0 -0.182909 9.937117 1.649632 36 1 0 2.643754 8.886344 6.628799 37 1 0 1.608211 4.622605 9.985537 38 1 0 1.201719 5.377077 12.017785 39 1 0 0.545721 6.235923 14.214103 40 1 0 0.599949 10.240730 12.676299 41 1 0 1.258070 9.368507 10.456546 42 1 0 4.749512 8.536221 5.018583 43 1 0 5.061588 6.838400 5.451980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057365 0.000000 3 F 5.647880 5.429718 0.000000 4 O 2.784997 4.931458 4.221792 0.000000 5 H 2.776935 4.443983 4.555699 0.964768 0.000000 6 N 6.847083 5.178474 5.414322 4.155176 4.674310 7 N 6.501537 5.208685 3.440324 4.008265 4.628283 8 N 5.331047 5.307441 3.603118 2.867532 3.621904 9 N 2.596334 7.620985 4.733359 4.191211 4.231723 10 N 9.325028 14.566657 11.557776 11.686989 11.588195 11 C 7.252857 5.104763 4.637824 4.573445 5.105899 12 C 5.602178 5.277070 4.837858 3.007690 3.669306 13 C 4.277342 5.768648 2.961985 2.344170 3.189564 14 C 3.322086 4.900626 2.835114 1.408802 1.950007 15 C 4.514049 3.610039 2.357842 2.456719 2.515464 16 C 5.019209 2.342292 3.625454 2.776587 2.478976 17 C 6.305852 1.345320 4.085901 4.159300 3.809487 18 C 7.040367 2.368840 3.625550 5.046914 4.811458 19 C 6.694231 3.611595 2.370548 4.865592 4.822122 20 C 5.530846 4.067304 1.369600 3.753242 3.869065 21 C 2.806439 5.807591 2.859246 2.390010 2.682776 22 C 1.767981 6.645563 4.170579 2.856518 2.964474 23 C 1.685121 8.373803 6.586196 4.421194 4.343532 24 C 2.555758 8.514473 6.054416 4.884880 4.846685 25 C 3.984066 9.734958 7.056287 6.340607 6.278223 26 C 4.669519 10.803859 8.406146 7.283019 7.187369 27 C 6.044477 11.975442 9.418753 8.619477 8.515908 28 C 6.747293 12.183489 9.274110 9.108670 9.022151 29 C 6.300292 11.252895 8.073979 8.381678 8.323741 30 C 4.995343 10.001262 6.874152 7.001874 6.960221 31 C 8.169614 13.489744 10.517238 10.531447 10.437417 32 H 8.280931 5.347690 5.182956 5.584491 6.052017 33 H 5.068584 5.662890 5.460799 2.690625 3.348775 34 H 4.728254 2.551809 4.517670 2.431146 1.979118 35 H 8.024689 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099969 2.197297 3.368007 3.642867 37 H 2.415970 9.137304 7.649901 5.191853 5.069045 38 H 4.378089 10.835454 8.786173 7.124109 7.015260 39 H 6.728628 12.826814 10.440954 9.400148 9.280551 40 H 7.132650 11.610426 8.207743 9.011883 8.966840 41 H 4.947327 9.335900 5.936794 6.572645 6.563657 42 H 4.910455 6.217458 2.327223 3.293052 4.056673 43 H 3.949807 6.633469 3.888326 2.489761 3.437790 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971912 6.878474 6.033130 0.000000 10 N 15.536830 14.285774 13.527978 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941583 15.441598 12 C 1.316749 2.205242 1.344807 6.802101 14.340033 13 C 3.584632 2.423716 1.438460 4.693069 12.121847 14 C 4.256898 3.343738 2.455073 3.765452 11.340335 15 C 4.248761 3.177071 2.852590 4.620151 12.010680 16 C 4.125916 3.704881 3.434637 5.553292 12.861478 17 C 4.734507 4.266363 4.385345 6.594261 13.649252 18 C 5.438502 4.452871 4.868291 6.833506 13.621860 19 C 5.489464 3.987373 4.445080 6.121539 12.858706 20 C 4.917730 3.302710 3.456272 5.022388 12.071749 21 C 5.696991 4.538542 3.751298 2.372849 9.903987 22 C 6.707532 5.798042 4.855347 1.337537 8.877873 23 C 8.487378 7.959838 6.845607 2.299155 7.750712 24 C 8.864412 7.984158 7.019258 1.337936 6.840371 25 C 10.282841 9.281666 8.378374 2.432345 5.372533 26 C 11.299936 10.457674 9.470543 3.707679 4.818551 27 C 12.611896 11.669979 10.732516 4.845832 3.498982 28 C 12.994442 11.835203 11.021243 5.045667 2.586899 29 C 12.127138 10.815408 10.104203 4.203851 3.501968 30 C 10.759372 9.499828 8.756130 2.822591 4.820111 31 C 14.395894 13.181432 12.400879 6.441987 1.158837 32 H 2.145884 2.092638 3.115724 8.860354 16.313435 33 H 2.145351 3.227097 2.126999 6.630337 14.087198 34 H 3.973765 4.108359 3.581954 5.760356 13.091519 35 H 6.242836 5.345075 5.871976 7.749725 14.279463 36 H 6.176494 4.662796 4.143228 2.547909 9.699688 37 H 9.225962 8.868185 7.698519 3.331277 7.686681 38 H 11.165174 10.529756 9.450535 4.062802 5.616180 39 H 13.421992 12.580578 11.592777 5.805941 3.478751 40 H 12.606882 11.147336 10.546466 4.840098 3.483368 41 H 10.142608 8.740623 8.105178 2.458457 5.637096 42 H 4.201337 2.488411 2.045891 4.770862 11.964164 43 H 4.002418 3.235545 2.078259 4.651165 11.922862 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242962 3.201164 1.544353 0.000000 15 C 3.966651 3.589705 2.541442 1.560577 0.000000 16 C 4.064464 3.705581 3.552956 2.559183 1.394264 17 C 4.459332 4.652163 4.681704 3.823937 2.389019 18 C 4.824322 5.420022 5.066133 4.350311 2.790082 19 C 4.698588 5.305155 4.397915 3.841008 2.409882 20 C 4.253432 4.452890 3.134440 2.574346 1.390423 21 C 5.585267 4.610308 2.506031 1.469752 2.417967 22 C 6.775963 5.524652 3.588270 2.558660 3.596291 23 C 8.813078 7.231792 5.651246 4.719029 5.815525 24 C 8.981311 7.639043 5.702312 4.777897 5.732297 25 C 10.334500 9.063647 7.020474 6.142932 7.002095 26 C 11.460993 10.047393 8.136037 7.274066 8.207328 27 C 12.716303 11.365959 9.369597 8.529809 9.398768 28 C 12.955038 11.788169 9.628066 8.811058 9.549165 29 C 11.975867 10.968635 8.711487 7.909244 8.541241 30 C 10.638030 9.598359 7.372876 6.539487 7.214858 31 C 14.323200 13.195137 10.999298 10.203654 10.900728 32 H 1.077153 3.124716 4.438687 5.190836 4.706595 33 H 3.141974 1.075988 2.843494 3.317136 3.999230 34 H 4.266312 3.489328 3.786302 2.786844 2.173320 35 H 5.591677 6.363429 6.136605 5.429979 3.869445 36 H 5.831391 5.200075 2.907420 2.184689 2.662637 37 H 9.656433 7.964400 6.560889 5.662737 6.774222 38 H 11.453015 9.893857 8.174697 7.318416 8.343847 39 H 13.594570 12.159120 10.247189 9.414885 10.327674 40 H 12.347315 11.495624 9.162480 8.401536 8.912049 41 H 9.913360 9.037566 6.737302 5.927987 6.480463 42 H 3.737488 3.331878 1.083380 2.173862 2.846956 43 H 4.121828 2.788802 1.088242 2.147982 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383012 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.541003 4.673042 4.970444 4.253575 2.981755 22 C 4.475808 5.647046 6.064303 5.460547 4.269869 23 C 6.406828 7.599146 8.194017 7.753786 6.631131 24 C 6.516916 7.602669 7.966579 7.359520 6.275657 25 C 7.817223 8.813765 9.057178 8.390339 7.384486 26 C 8.932735 9.965391 10.302402 9.705167 8.691434 27 C 10.153989 11.123692 11.369581 10.729189 9.772032 28 C 10.391274 11.259882 11.335188 10.602007 9.725847 29 C 9.455957 10.260562 10.221337 9.417167 8.582282 30 C 8.134872 8.996900 9.026005 8.239283 7.335600 31 C 11.748634 12.569145 12.583012 11.830919 11.007370 32 H 4.706551 4.813931 5.007564 4.962023 4.780708 33 H 4.037985 5.137495 6.063703 6.005142 5.065746 34 H 1.079162 2.124414 3.390734 3.862243 3.389825 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943749 4.857262 4.845097 3.892715 2.680182 37 H 7.259859 8.457378 9.130705 8.761697 7.655367 38 H 8.973346 10.074201 10.549295 10.039905 8.983877 39 H 11.031560 12.025179 12.331329 11.733370 10.765485 40 H 9.872100 10.579183 10.399918 9.532400 8.788174 41 H 7.472550 8.266608 8.182533 7.322526 6.456869 42 H 4.063693 5.011995 5.101016 4.183368 2.937904 43 H 4.395569 5.620636 6.103743 5.458308 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380772 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523100 2.220529 1.396880 0.000000 25 C 4.796591 3.598149 2.546882 1.468077 0.000000 26 C 6.011411 4.719847 3.011788 2.500890 1.397179 27 C 7.205670 5.973455 4.392849 3.766670 2.414091 28 C 7.397388 6.315799 5.202868 4.253500 2.785636 29 C 6.454687 5.534327 4.955936 3.747019 2.414340 30 C 5.092271 4.153501 3.783454 2.471842 1.397876 31 C 8.775261 7.728058 6.605687 5.681542 4.213698 32 H 6.491700 7.731853 9.827935 9.944953 11.274133 33 H 4.645834 5.319021 6.721259 7.304525 8.753961 34 H 3.869507 4.581464 6.217345 6.556908 7.921815 35 H 5.999241 7.050570 9.126299 8.866235 9.894483 36 H 1.080597 2.085191 4.450153 3.861633 4.914791 37 H 4.829346 3.479497 1.077151 2.227079 2.930856 38 H 6.192238 4.832314 2.704944 2.735572 2.158525 39 H 8.138341 6.859894 5.045626 4.640085 3.394282 40 H 6.933625 6.173889 5.897973 4.612335 3.394989 41 H 4.460965 3.762815 4.053946 2.659028 2.141221 42 H 2.691027 3.886510 6.089343 5.901549 7.094165 43 H 2.826462 3.561680 5.291457 5.482117 6.803153 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709090 32 H 12.434486 13.670136 13.854996 12.829426 11.508835 33 H 9.625341 10.974657 11.514423 10.804034 9.431860 34 H 8.922524 10.199250 10.576917 9.754785 8.413784 35 H 11.135201 12.155845 12.068110 10.938155 9.798335 36 H 6.238315 7.306443 7.293364 6.203425 4.908002 37 H 2.876397 4.206576 5.251152 5.289073 4.302195 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292262 9.440299 9.551263 8.536386 7.252262 43 H 7.806040 9.058866 9.422023 8.615423 7.289846 31 32 33 34 35 31 C 0.000000 32 H 15.206745 0.000000 33 H 12.933956 4.153352 0.000000 34 H 11.961220 4.989841 3.570841 0.000000 35 H 13.271942 5.609234 7.027156 4.251742 0.000000 36 H 8.608653 6.637577 5.409977 4.506877 5.821190 37 H 6.581519 10.688763 7.349281 6.961860 10.046863 38 H 4.567918 12.460953 9.366708 8.833903 11.410949 39 H 2.664446 14.569337 11.702406 11.008925 13.118524 40 H 2.667201 13.146651 11.418653 10.271041 11.058590 41 H 4.585073 10.736532 8.980969 7.865133 8.942118 42 H 10.873235 4.576695 3.828176 4.524053 6.135236 43 H 10.797476 5.146775 2.781330 4.432921 7.180853 36 37 38 39 40 36 H 0.000000 37 H 5.524447 0.000000 38 H 6.590569 2.205560 0.000000 39 H 8.304416 4.648920 2.447808 0.000000 40 H 6.525623 6.310319 4.944784 4.290253 0.000000 41 H 4.099299 4.782053 4.286275 4.943659 2.474105 42 H 2.673873 7.060793 8.459070 10.369225 8.874956 43 H 3.380074 6.114630 7.755247 9.875771 9.147287 41 42 43 41 H 0.000000 42 H 6.515698 0.000000 43 H 6.775978 1.779837 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): 0.3357466 0.0584789 0.0557240 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 2822.9043221190 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 = 2822.8691044522 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000009 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2594 2464. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2018 1886. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000551 -0.000000041 -0.000000433 2 9 -0.000001682 0.000001435 0.000000644 3 9 0.000000254 -0.000000085 0.000000020 4 8 -0.000001087 0.000000183 -0.000000353 5 1 -0.000001205 0.000000357 -0.000000133 6 7 -0.000002160 -0.000000091 -0.000000977 7 7 -0.000000911 -0.000000366 -0.000000629 8 7 -0.000001468 -0.000000484 -0.000000838 9 7 0.000000440 -0.000000049 0.000000035 10 7 0.000003011 -0.000000334 0.000000802 11 6 -0.000001534 -0.000000322 -0.000000840 12 6 -0.000001402 -0.000000313 -0.000000747 13 6 -0.000000508 -0.000000491 -0.000000556 14 6 -0.000000708 -0.000000271 -0.000000278 15 6 -0.000000610 0.000000462 -0.000000078 16 6 -0.000001171 0.000000678 0.000000203 17 6 -0.000001083 0.000001110 0.000000644 18 6 -0.000000659 0.000001221 0.000000685 19 6 -0.000000290 0.000000540 0.000000500 20 6 -0.000000155 0.000000385 0.000000257 21 6 0.000000054 -0.000000161 -0.000000131 22 6 0.000000309 -0.000000212 -0.000000062 23 6 0.000000166 -0.000000233 -0.000000035 24 6 0.000000608 -0.000000209 0.000000063 25 6 0.000001118 -0.000000147 0.000000207 26 6 0.000001146 -0.000000289 0.000000255 27 6 0.000001653 -0.000000339 0.000000337 28 6 0.000002134 -0.000000282 0.000000526 29 6 0.000002150 -0.000000205 0.000000591 30 6 0.000001647 -0.000000162 0.000000439 31 6 0.000002726 -0.000000237 0.000000791 32 1 -0.000001683 -0.000000159 -0.000000730 33 1 -0.000001930 -0.000000426 -0.000001017 34 1 -0.000001464 0.000000766 0.000000126 35 1 -0.000000709 0.000001429 0.000000981 36 1 0.000000277 -0.000000101 -0.000000017 37 1 -0.000000204 -0.000000188 -0.000000214 38 1 0.000000677 -0.000000304 -0.000000012 39 1 0.000001606 -0.000000344 0.000000297 40 1 0.000002495 -0.000000172 0.000000759 41 1 0.000001575 -0.000000131 0.000000477 42 1 -0.000000205 -0.000000610 -0.000000595 43 1 -0.000000666 -0.000000809 -0.000000963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003011 RMS 0.000000892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000080 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= 1.86D-11 DEPred=-2.10D-11 R=-8.89D-01 Trust test=-8.89D-01 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.48390739D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759800D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91841 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 -0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 -0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 -0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91763 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00001 -0.00001 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 -0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 -0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01182 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12214 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 -0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 -0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D2 3.08383 0.00000 0.00000 0.00001 0.00001 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00037 D4 3.13364 -0.00000 0.00000 -0.00001 -0.00001 3.13363 D5 -2.85363 0.00000 0.00000 -0.00001 -0.00001 -2.85364 D6 -0.77749 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 -0.00000 0.00000 -0.00001 -0.00001 1.29197 D8 0.00376 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0.00000 0.00000 0.00798 D27 -3.08261 -0.00000 0.00000 -0.00001 -0.00001 -3.08262 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13966 0.00000 0.00000 0.00001 0.00001 -3.13965 D30 1.21194 0.00000 0.00000 0.00001 0.00001 1.21195 D31 -0.88379 0.00000 0.00000 0.00001 0.00001 -0.88378 D32 -2.93629 0.00000 0.00000 0.00001 0.00001 -2.93628 D33 -2.99296 -0.00000 0.00000 0.00001 0.00001 -2.99295 D34 1.19449 -0.00000 0.00000 0.00001 0.00001 1.19450 D35 -0.85800 0.00000 0.00000 0.00001 0.00001 -0.85799 D36 -0.89024 0.00000 0.00000 0.00001 0.00001 -0.89022 D37 -2.98597 0.00000 0.00000 0.00001 0.00001 -2.98596 D38 1.24472 0.00000 0.00000 0.00001 0.00001 1.24473 D39 -0.06821 0.00000 0.00000 0.00001 0.00001 -0.06819 D40 -3.11766 0.00000 0.00000 0.00001 0.00001 -3.11765 D41 1.95646 0.00000 0.00000 0.00001 0.00001 1.95647 D42 -1.09300 0.00000 0.00000 0.00001 0.00001 -1.09299 D43 -2.20339 0.00000 0.00000 0.00001 0.00001 -2.20338 D44 1.03034 0.00000 0.00000 0.00001 0.00001 1.03035 D45 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0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 -0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09277 0.00000 0.00000 0.00001 0.00001 0.09278 D72 -3.10670 0.00000 0.00000 0.00002 0.00002 -3.10668 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01636 0.00000 0.00000 0.00001 0.00001 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13566 -0.00000 0.00000 -0.00001 -0.00001 3.13564 D77 -3.12824 0.00000 0.00000 0.00001 0.00001 -3.12823 D78 0.00235 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07504 -0.00000 0.00000 -0.00000 -0.00000 -3.07504 D80 0.06710 -0.00000 0.00000 0.00001 0.00001 0.06710 D81 0.07814 0.00000 0.00000 0.00001 0.00001 0.07815 D82 -3.06291 0.00000 0.00000 0.00001 0.00001 -3.06290 D83 -3.13841 0.00000 0.00000 0.00001 0.00001 -3.13840 D84 0.00894 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00264 0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D87 3.13863 -0.00000 0.00000 -0.00001 -0.00001 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 0.00000 0.00000 3.14052 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14128 -0.00000 0.00000 -0.00001 -0.00001 3.14127 D97 3.13874 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14108 0.00000 0.00000 0.00001 0.00001 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 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 0.000040 0.000004 NO Predicted change in Energy=-2.664089D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233485 5.334819 7.763217 2 9 0 -0.209883 7.357464 1.458848 3 9 0 3.035396 10.100013 4.839443 4 8 0 2.786673 5.893095 5.091417 5 1 0 1.841213 5.708172 5.039603 6 7 0 4.846983 6.242484 1.499958 7 7 0 4.806161 8.242546 2.548193 8 7 0 4.711672 7.233156 3.441761 9 7 0 1.918379 7.707938 8.768188 10 7 0 -0.159782 9.190520 15.909503 11 6 0 4.889049 7.595861 1.403997 12 6 0 4.725127 6.052916 2.797279 13 6 0 4.466992 7.506987 4.832558 14 6 0 2.978495 7.285976 5.179771 15 6 0 2.077014 8.054428 4.163792 16 6 0 1.283488 7.344930 3.263292 17 6 0 0.549885 8.050025 2.326602 18 6 0 0.525047 9.443465 2.307308 19 6 0 1.348621 10.127440 3.174048 20 6 0 2.124194 9.440051 4.058440 21 6 0 2.626818 7.812878 6.505994 22 6 0 2.252303 7.097363 7.625954 23 6 0 1.777293 5.495468 9.377440 24 6 0 1.657981 6.836585 9.749519 25 6 0 1.270654 7.320232 11.080425 26 6 0 1.068389 6.441364 12.147566 27 6 0 0.700300 6.918351 13.391491 28 6 0 0.530009 8.292023 13.583790 29 6 0 0.732256 9.179787 12.523070 30 6 0 1.099801 8.692672 11.283590 31 6 0 0.149360 8.788414 14.867560 32 1 0 4.989780 8.118152 0.467341 33 1 0 4.646969 5.111122 3.311737 34 1 0 1.269192 6.266406 3.229062 35 1 0 -0.182933 9.937138 1.649703 36 1 0 2.643803 8.886339 6.628800 37 1 0 1.608249 4.622607 9.985545 38 1 0 1.201743 5.377083 12.017790 39 1 0 0.545693 6.235931 14.214093 40 1 0 0.599897 10.240732 12.676270 41 1 0 1.258070 9.368507 10.456534 42 1 0 4.749551 8.536197 5.018568 43 1 0 5.061616 6.838368 5.451945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057352 0.000000 3 F 5.647883 5.429717 0.000000 4 O 2.784996 4.931459 4.221790 0.000000 5 H 2.776930 4.443981 4.555699 0.964768 0.000000 6 N 6.847090 5.178491 5.414290 4.155181 4.674316 7 N 6.501539 5.208718 3.440293 4.008271 4.628293 8 N 5.331048 5.307457 3.603093 2.867534 3.621908 9 N 2.596334 7.620944 4.733369 4.191209 4.231708 10 N 9.325027 14.566538 11.557792 11.686984 11.588159 11 C 7.252862 5.104796 4.637790 4.573452 5.105909 12 C 5.602185 5.277079 4.837832 3.007692 3.669309 13 C 4.277339 5.768660 2.961975 2.344169 3.189564 14 C 3.322084 4.900627 2.835112 1.408801 1.950006 15 C 4.514046 3.610039 2.357841 2.456719 2.515465 16 C 5.019200 2.342292 3.625453 2.776587 2.478975 17 C 6.305842 1.345320 4.085900 4.159300 3.809486 18 C 7.040360 2.368841 3.625549 5.046914 4.811459 19 C 6.694227 3.611594 2.370549 4.865591 4.822123 20 C 5.530845 4.067304 1.369600 3.753241 3.869067 21 C 2.806438 5.807578 2.859251 2.390010 2.682772 22 C 1.767981 6.645541 4.170586 2.856518 2.964465 23 C 1.685122 8.373769 6.586203 4.421193 4.343518 24 C 2.555758 8.514426 6.054426 4.884878 4.846668 25 C 3.984066 9.734892 7.056299 6.340604 6.278200 26 C 4.669519 10.803792 8.406158 7.283017 7.187347 27 C 6.044477 11.975359 9.418767 8.619474 8.515881 28 C 6.747293 12.183393 9.274125 9.108666 9.022121 29 C 6.300291 11.252799 8.073995 8.381673 8.323711 30 C 4.995342 10.001181 6.874167 7.001870 6.960194 31 C 8.169614 13.489635 10.517254 10.531442 10.437384 32 H 8.280936 5.347731 5.182920 5.584499 6.052029 33 H 5.068591 5.662885 5.460777 2.690621 3.348770 34 H 4.728242 2.551809 4.517670 2.431147 1.979114 35 H 8.024678 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099950 2.197304 3.368007 3.642862 37 H 2.415970 9.137266 7.649908 5.191851 5.069030 38 H 4.378090 10.835398 8.786183 7.124108 7.015243 39 H 6.728629 12.826730 10.440968 9.400146 9.280526 40 H 7.132649 11.610320 8.207760 9.011877 8.966807 41 H 4.947326 9.335820 5.936809 6.572640 6.563630 42 H 4.910448 6.217476 2.327216 3.293051 4.056673 43 H 3.949805 6.633475 3.888322 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184110 1.351391 0.000000 9 N 7.971916 6.878475 6.033136 0.000000 10 N 15.536846 14.285792 13.528006 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441611 12 C 1.316749 2.205242 1.344807 6.802108 14.340059 13 C 3.584631 2.423717 1.438460 4.693079 12.121883 14 C 4.256894 3.343739 2.455071 3.765452 11.340335 15 C 4.248751 3.177073 2.852585 4.620138 12.010648 16 C 4.125922 3.704903 3.434646 5.553264 12.861411 17 C 4.734511 4.266387 4.385354 6.594227 13.649160 18 C 5.438494 4.452883 4.868292 6.833476 13.621772 19 C 5.489444 3.987368 4.445071 6.121521 12.858651 20 C 4.917707 3.302698 3.456258 5.022380 12.071723 21 C 5.696988 4.538539 3.751296 2.372850 9.903990 22 C 6.707534 5.798042 4.855349 1.337537 8.877874 23 C 8.487387 7.959842 6.845614 2.299156 7.750711 24 C 8.864420 7.984162 7.019267 1.337936 6.840372 25 C 10.282851 9.281673 8.378388 2.432346 5.372533 26 C 11.299951 10.457684 9.470559 3.707680 4.818551 27 C 12.611912 11.669991 10.732536 4.845833 3.498983 28 C 12.994456 11.835215 11.021264 5.045667 2.586899 29 C 12.127148 10.815419 10.104222 4.203851 3.501967 30 C 10.759380 9.499835 8.756146 2.822591 4.820111 31 C 14.395909 13.181448 12.400903 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313440 33 H 2.145351 3.227097 2.126999 6.630347 14.087230 34 H 3.973785 4.108389 3.581971 5.760327 13.091447 35 H 6.242831 5.345090 5.871979 7.749688 14.279351 36 H 6.176487 4.662790 4.143225 2.547911 9.699694 37 H 9.225974 8.868191 7.698528 3.331277 7.686679 38 H 11.165191 10.529766 9.450550 4.062802 5.616180 39 H 13.422010 12.580592 11.592799 5.805941 3.478751 40 H 12.606890 11.147347 10.546486 4.840098 3.483368 41 H 10.142611 8.740629 8.105192 2.458457 5.637096 42 H 4.201337 2.488411 2.045891 4.770869 11.964203 43 H 4.002417 3.235544 2.078259 4.651189 11.922925 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514620 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652164 4.681713 3.823938 2.389019 18 C 4.824326 5.420015 5.066138 4.350311 2.790081 19 C 4.698575 5.305138 4.397916 3.841007 2.409881 20 C 4.253414 4.452872 3.134437 2.574346 1.390423 21 C 5.585263 4.610307 2.506033 1.469751 2.417962 22 C 6.775964 5.524656 3.588273 2.558660 3.596285 23 C 8.813085 7.231803 5.651251 4.719028 5.815516 24 C 8.981316 7.639054 5.702323 4.777897 5.732283 25 C 10.334506 9.063663 7.020492 6.142932 7.002076 26 C 11.461003 10.047412 8.136056 7.274066 8.207310 27 C 12.716314 11.365981 9.369621 8.529810 9.398746 28 C 12.955047 11.788190 9.628094 8.811058 9.549138 29 C 11.975873 10.968653 8.711515 7.909244 8.541213 30 C 10.638034 9.598373 7.372899 6.539487 7.214833 31 C 14.323211 13.195161 10.999331 10.203655 10.900698 32 H 1.077153 3.124717 4.438687 5.190836 4.706593 33 H 3.141975 1.075989 2.843494 3.317129 3.999215 34 H 4.266343 3.489341 3.786313 2.786845 2.173320 35 H 5.591685 6.363424 6.136611 5.429979 3.869444 36 H 5.831383 5.200072 2.907425 2.184689 2.662628 37 H 9.656442 7.964413 6.560895 5.662736 6.774212 38 H 11.453026 9.893877 8.174711 7.318416 8.343833 39 H 13.594584 12.159144 10.247213 9.414886 10.327653 40 H 12.347320 11.495642 9.162511 8.401536 8.912018 41 H 9.913360 9.037577 6.737325 5.927986 6.480437 42 H 3.737489 3.331877 1.083380 2.173862 2.846963 43 H 4.121827 2.788801 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784702 2.381554 1.377437 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673031 4.970434 4.253569 2.981752 22 C 4.475792 5.647028 6.064288 5.460538 4.269866 23 C 6.406806 7.599119 8.193995 7.753773 6.631126 24 C 6.516886 7.602632 7.966546 7.359500 6.275649 25 C 7.817183 8.813712 9.057131 8.390309 7.384473 26 C 8.932695 9.965339 10.302354 9.705139 8.691422 27 C 10.153940 11.123627 11.369521 10.729152 9.772015 28 C 10.391218 11.259807 11.335117 10.601963 9.725826 29 C 9.455900 10.260486 10.221264 9.417121 8.582260 30 C 8.134822 8.996835 9.025944 8.239244 7.335581 31 C 11.748572 12.569060 12.582931 11.830868 11.007346 32 H 4.706571 4.813955 5.007571 4.962010 4.780690 33 H 4.037976 5.137484 6.063688 6.005123 5.065727 34 H 1.079162 2.124414 3.390734 3.862243 3.389825 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943735 4.857244 4.845080 3.892703 2.680175 37 H 7.259836 8.457349 9.130680 8.761683 7.655361 38 H 8.973313 10.074158 10.549257 10.039882 8.983868 39 H 11.031512 12.025115 12.331270 11.733334 10.765470 40 H 9.872037 10.579099 10.399837 9.532347 8.788149 41 H 7.472499 8.266542 8.182470 7.322485 6.456849 42 H 4.063706 5.012010 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011413 4.719848 3.011788 2.500890 1.397179 27 C 7.205672 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454688 5.534327 4.955936 3.747019 2.414340 30 C 5.092272 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491696 7.731852 9.827940 9.944954 11.274135 33 H 4.645834 5.319027 6.721272 7.304539 8.753981 34 H 3.869497 4.581446 6.217319 6.556875 7.921770 35 H 5.999229 7.050551 9.126272 8.866195 9.894424 36 H 1.080597 2.085192 4.450154 3.861635 4.914794 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192239 4.832314 2.704944 2.735572 2.158525 39 H 8.138343 6.859895 5.045626 4.640085 3.394282 40 H 6.933627 6.173889 5.897972 4.612335 3.394989 41 H 4.460966 3.762815 4.053945 2.659028 2.141221 42 H 2.691026 3.886509 6.089344 5.901557 7.094181 43 H 2.826469 3.561690 5.291471 5.482141 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709089 32 H 12.434492 13.670143 13.855000 12.829426 11.508834 33 H 9.625365 10.974684 11.514450 10.804057 9.431879 34 H 8.922479 10.199197 10.576857 9.754725 8.413731 35 H 11.135141 12.155771 12.068021 10.938065 9.798259 36 H 6.238318 7.306447 7.293369 6.203430 4.908006 37 H 2.876397 4.206575 5.251151 5.289072 4.302194 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292279 9.440322 9.551292 8.536417 7.252286 43 H 7.806075 9.058911 9.422074 8.615475 7.289891 31 32 33 34 35 31 C 0.000000 32 H 15.206749 0.000000 33 H 12.933986 4.153353 0.000000 34 H 11.961152 4.989874 3.570840 0.000000 35 H 13.271840 5.609246 7.027143 4.251742 0.000000 36 H 8.608659 6.637567 5.409976 4.506863 5.821170 37 H 6.581518 10.688770 7.349298 6.961832 10.046833 38 H 4.567918 12.460961 9.366732 8.833865 11.410901 39 H 2.664446 14.569346 11.702436 11.008872 13.118450 40 H 2.667201 13.146648 11.418676 10.270976 11.058489 41 H 4.585073 10.736527 8.980984 7.865081 8.942041 42 H 10.873270 4.576696 3.828176 4.524067 6.135250 43 H 10.797534 5.146774 2.781331 4.432925 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590571 2.205561 0.000000 39 H 8.304420 4.648919 2.447808 0.000000 40 H 6.525628 6.310317 4.944784 4.290253 0.000000 41 H 4.099303 4.782052 4.286275 4.943659 2.474105 42 H 2.673878 7.060795 8.459080 10.369248 8.874991 43 H 3.380088 6.114644 7.755275 9.875815 9.147343 41 42 43 41 H 0.000000 42 H 6.515723 0.000000 43 H 6.776022 1.779838 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): 0.3357450 0.0584791 0.0557241 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 2822.9053064989 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 = 2822.8700888225 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000026 -0.000008 0.000005 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2419 2021. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2055 1761. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000444 -0.000000216 -0.000000157 2 9 -0.000001631 0.000001463 0.000000657 3 9 0.000000266 0.000000024 0.000000081 4 8 -0.000001075 -0.000000120 -0.000000426 5 1 -0.000001112 0.000000306 -0.000000126 6 7 -0.000001815 -0.000000359 -0.000000930 7 7 -0.000001161 -0.000000370 -0.000000665 8 7 -0.000000727 -0.000000368 -0.000000736 9 7 0.000000764 -0.000000236 0.000000163 10 7 0.000003143 -0.000000296 0.000000880 11 6 -0.000001603 -0.000000226 -0.000000750 12 6 -0.000002002 -0.000000339 -0.000001079 13 6 -0.000000624 -0.000000532 -0.000000771 14 6 -0.000000536 0.000000116 -0.000000277 15 6 -0.000000655 0.000000317 0.000000162 16 6 -0.000001070 0.000000787 0.000000263 17 6 -0.000001200 0.000001113 0.000000415 18 6 -0.000000760 0.000001009 0.000000710 19 6 -0.000000142 0.000000843 0.000000563 20 6 -0.000000260 0.000000290 0.000000213 21 6 -0.000000147 -0.000000041 0.000000001 22 6 -0.000000273 -0.000000021 -0.000000135 23 6 -0.000000136 -0.000000125 -0.000000220 24 6 0.000000446 -0.000000122 0.000000004 25 6 0.000001105 -0.000000263 0.000000253 26 6 0.000001088 -0.000000251 0.000000110 27 6 0.000001582 -0.000000293 0.000000322 28 6 0.000002143 -0.000000254 0.000000545 29 6 0.000002109 -0.000000180 0.000000591 30 6 0.000001610 -0.000000187 0.000000429 31 6 0.000002642 -0.000000326 0.000000730 32 1 -0.000001646 -0.000000161 -0.000000752 33 1 -0.000001807 -0.000000353 -0.000001010 34 1 -0.000001512 0.000000727 0.000000065 35 1 -0.000000714 0.000001403 0.000000926 36 1 0.000000421 -0.000000170 0.000000058 37 1 -0.000000006 -0.000000190 -0.000000173 38 1 0.000000775 -0.000000291 0.000000025 39 1 0.000001658 -0.000000344 0.000000306 40 1 0.000002566 -0.000000177 0.000000782 41 1 0.000001649 -0.000000125 0.000000476 42 1 -0.000000237 -0.000000683 -0.000000638 43 1 -0.000000671 -0.000000782 -0.000000884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003143 RMS 0.000000891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000058 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= -8.19D-12 DEPred=-2.66D-11 R= 3.07D-01 Trust test= 3.07D-01 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-5.17632839D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 -0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 -0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 -0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01182 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2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 -0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 0.00000 0.00000 0.00001 0.00001 3.13364 D5 -2.85364 -0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29197 0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13178 0.00000 0.00000 0.00000 0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 -0.00000 0.00000 -0.00000 -0.00000 -3.03366 D14 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35855 -0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89022 -0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 -0.00000 -0.00000 -0.06820 D40 -3.11765 0.00000 0.00000 -0.00000 -0.00000 -3.11766 D41 1.95647 -0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 -0.00000 0.00000 -0.00000 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D63 -3.10149 0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10668 -0.00000 0.00000 -0.00001 -0.00001 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 -0.00001 -0.00001 0.01636 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13564 0.00000 0.00000 0.00001 0.00001 3.13565 D77 -3.12823 -0.00000 0.00000 -0.00001 -0.00001 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07504 0.00000 0.00000 -0.00001 -0.00001 -3.07506 D80 0.06710 -0.00000 0.00000 -0.00002 -0.00002 0.06708 D81 0.07815 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-0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.108154D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233468 5.334818 7.763214 2 9 0 -0.209863 7.357447 1.458820 3 9 0 3.035367 10.100017 4.839445 4 8 0 2.786671 5.893096 5.091415 5 1 0 1.841212 5.708168 5.039596 6 7 0 4.847006 6.242491 1.499969 7 7 0 4.806161 8.242554 2.548201 8 7 0 4.711674 7.233166 3.441770 9 7 0 1.918361 7.707936 8.768186 10 7 0 -0.159736 9.190522 15.909518 11 6 0 4.889062 7.595868 1.404006 12 6 0 4.725140 6.052924 2.797290 13 6 0 4.466983 7.506998 4.832565 14 6 0 2.978485 7.285979 5.179771 15 6 0 2.077005 8.054426 4.163786 16 6 0 1.283492 7.344923 3.263277 17 6 0 0.549892 8.050013 2.326581 18 6 0 0.525046 9.443452 2.307289 19 6 0 1.348607 10.127433 3.174036 20 6 0 2.124176 9.440049 4.058434 21 6 0 2.626798 7.812878 6.505992 22 6 0 2.252281 7.097362 7.625951 23 6 0 1.777277 5.495466 9.377437 24 6 0 1.657965 6.836583 9.749517 25 6 0 1.270646 7.320231 11.080426 26 6 0 1.068367 6.441361 12.147563 27 6 0 0.700290 6.918349 13.391491 28 6 0 0.530026 8.292023 13.583798 29 6 0 0.732287 9.179788 12.523082 30 6 0 1.099820 8.692673 11.283598 31 6 0 0.149392 8.788415 14.867572 32 1 0 4.989796 8.118158 0.467351 33 1 0 4.646986 5.111131 3.311749 34 1 0 1.269204 6.266399 3.229047 35 1 0 -0.182931 9.937120 1.649676 36 1 0 2.643781 8.886339 6.628799 37 1 0 1.608240 4.622605 9.985545 38 1 0 1.201701 5.377079 12.017781 39 1 0 0.545672 6.235927 14.214090 40 1 0 0.599951 10.240735 12.676288 41 1 0 1.258102 9.368509 10.456546 42 1 0 4.749534 8.536209 5.018575 43 1 0 5.061606 6.838383 5.451957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057356 0.000000 3 F 5.647883 5.429717 0.000000 4 O 2.784999 4.931459 4.221791 0.000000 5 H 2.776932 4.443983 4.555700 0.964768 0.000000 6 N 6.847093 5.178488 5.414299 4.155182 4.674319 7 N 6.501542 5.208710 3.440302 4.008270 4.628292 8 N 5.331052 5.307454 3.603101 2.867534 3.621909 9 N 2.596334 7.620958 4.733366 4.191211 4.231714 10 N 9.325028 14.566583 11.557785 11.686988 11.588175 11 C 7.252865 5.104790 4.637800 4.573452 5.105909 12 C 5.602188 5.277076 4.837839 3.007693 3.669309 13 C 4.277343 5.768657 2.961979 2.344169 3.189565 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514048 3.610039 2.357842 2.456719 2.515466 16 C 5.019204 2.342292 3.625454 2.776587 2.478977 17 C 6.305845 1.345320 4.085901 4.159300 3.809487 18 C 7.040362 2.368840 3.625549 5.046914 4.811460 19 C 6.694228 3.611595 2.370548 4.865592 4.822124 20 C 5.530846 4.067304 1.369600 3.753242 3.869067 21 C 2.806439 5.807582 2.859250 2.390011 2.682773 22 C 1.767981 6.645547 4.170584 2.856519 2.964468 23 C 1.685121 8.373780 6.586201 4.421196 4.343524 24 C 2.555758 8.514442 6.054423 4.884881 4.846675 25 C 3.984066 9.734916 7.056294 6.340607 6.278210 26 C 4.669519 10.803810 8.406154 7.283020 7.187354 27 C 6.044477 11.975384 9.418762 8.619477 8.515890 28 C 6.747294 12.183429 9.274119 9.108670 9.022134 29 C 6.300292 11.252842 8.073987 8.381677 8.323726 30 C 4.995343 10.001218 6.874159 7.001874 6.960208 31 C 8.169614 13.489676 10.517246 10.531446 10.437399 32 H 8.280939 5.347724 5.182931 5.584500 6.052030 33 H 5.068594 5.662885 5.460783 2.690623 3.348772 34 H 4.728247 2.551809 4.517670 2.431147 1.979116 35 H 8.024682 2.586864 4.534160 6.084262 5.785564 36 H 3.750808 6.099957 2.197303 3.368007 3.642864 37 H 2.415970 9.137280 7.649907 5.191854 5.069037 38 H 4.378090 10.835406 8.786181 7.124111 7.015245 39 H 6.728629 12.826751 10.440964 9.400149 9.280533 40 H 7.132650 11.610372 8.207750 9.011882 8.966826 41 H 4.947326 9.335864 5.936800 6.572644 6.563647 42 H 4.910452 6.217472 2.327220 3.293051 4.056673 43 H 3.949808 6.633473 3.888325 2.489757 3.437786 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033135 0.000000 10 N 15.536842 14.285782 13.527995 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441605 12 C 1.316749 2.205241 1.344807 6.802108 14.340051 13 C 3.584632 2.423717 1.438460 4.693076 12.121868 14 C 4.256897 3.343740 2.455073 3.765453 11.340335 15 C 4.248756 3.177074 2.852588 4.620143 12.010660 16 C 4.125923 3.704899 3.434644 5.553274 12.861437 17 C 4.734512 4.266382 4.385352 6.594239 13.649195 18 C 5.438497 4.452881 4.868293 6.833486 13.621804 19 C 5.489450 3.987370 4.445074 6.121527 12.858671 20 C 4.917715 3.302702 3.456263 5.022383 12.071732 21 C 5.696991 4.538541 3.751298 2.372850 9.903988 22 C 6.707537 5.798043 4.855350 1.337537 8.877874 23 C 8.487390 7.959843 6.845615 2.299155 7.750712 24 C 8.864421 7.984162 7.019266 1.337936 6.840372 25 C 10.282851 9.281670 8.378384 2.432345 5.372534 26 C 11.299951 10.457683 9.470558 3.707680 4.818551 27 C 12.611912 11.669988 10.732533 4.845833 3.498983 28 C 12.994453 11.835209 11.021257 5.045667 2.586899 29 C 12.127144 10.815410 10.104211 4.203851 3.501968 30 C 10.759377 9.499828 8.756137 2.822590 4.820111 31 C 14.395906 13.181440 12.400894 6.441987 1.158837 32 H 2.145884 2.092639 3.115724 8.860353 16.313436 33 H 2.145351 3.227097 2.126999 6.630346 14.087221 34 H 3.973782 4.108383 3.581968 5.760337 13.091475 35 H 6.242833 5.345086 5.871979 7.749701 14.279393 36 H 6.176490 4.662792 4.143226 2.547910 9.699690 37 H 9.225976 8.868191 7.698527 3.331277 7.686681 38 H 11.165194 10.529769 9.450553 4.062803 5.616180 39 H 13.422010 12.580591 11.592797 5.805941 3.478751 40 H 12.606884 11.147335 10.546472 4.840097 3.483368 41 H 10.142607 8.740619 8.105180 2.458456 5.637096 42 H 4.201337 2.488411 2.045891 4.770865 11.964184 43 H 4.002418 3.235544 2.078259 4.651181 11.922901 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242963 3.201162 1.544353 0.000000 15 C 3.966651 3.589698 2.541443 1.560577 0.000000 16 C 4.064479 3.705582 3.552962 2.559184 1.394264 17 C 4.459348 4.652163 4.681711 3.823938 2.389019 18 C 4.824326 5.420016 5.066137 4.350311 2.790081 19 C 4.698579 5.305142 4.397916 3.841007 2.409882 20 C 4.253420 4.452876 3.134439 2.574346 1.390423 21 C 5.585266 4.610309 2.506033 1.469752 2.417964 22 C 6.775966 5.524658 3.588274 2.558661 3.596287 23 C 8.813087 7.231804 5.651251 4.719030 5.815520 24 C 8.981316 7.639054 5.702320 4.777898 5.732288 25 C 10.334505 9.063660 7.020486 6.142932 7.002083 26 C 11.461003 10.047411 8.136054 7.274067 8.207315 27 C 12.716313 11.365978 9.369616 8.529811 9.398753 28 C 12.955043 11.788185 9.628083 8.811058 9.549148 29 C 11.975868 10.968645 8.711500 7.909243 8.541225 30 C 10.638030 9.598367 7.372886 6.539486 7.214845 31 C 14.323206 13.195154 10.999318 10.203655 10.900710 32 H 1.077153 3.124716 4.438687 5.190838 4.706596 33 H 3.141974 1.075988 2.843494 3.317132 3.999219 34 H 4.266337 3.489338 3.786310 2.786845 2.173320 35 H 5.591684 6.363423 6.136610 5.429979 3.869445 36 H 5.831386 5.200073 2.907423 2.184689 2.662632 37 H 9.656443 7.964414 6.560894 5.662737 6.774217 38 H 11.453029 9.893879 8.174715 7.318418 8.343835 39 H 13.594584 12.159143 10.247210 9.414887 10.327658 40 H 12.347313 11.495632 9.162492 8.401535 8.912033 41 H 9.913355 9.037569 6.737307 5.927985 6.480451 42 H 3.737488 3.331878 1.083380 2.173862 2.846962 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784702 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540996 4.673034 4.970438 4.253572 2.981754 22 C 4.475797 5.647033 6.064293 5.460541 4.269867 23 C 6.406814 7.599128 8.194002 7.753777 6.631128 24 C 6.516897 7.602645 7.966557 7.359507 6.275652 25 C 7.817198 8.813731 9.057148 8.390320 7.384477 26 C 8.932705 9.965353 10.302366 9.705145 8.691424 27 C 10.153955 11.123646 11.369538 10.729162 9.772020 28 C 10.391239 11.259835 11.335143 10.601979 9.725833 29 C 9.455926 10.260520 10.221296 9.417141 8.582269 30 C 8.134846 8.996865 9.025972 8.239262 7.335589 31 C 11.748596 12.569092 12.582961 11.830886 11.007355 32 H 4.706569 4.813952 5.007572 4.962015 4.780696 33 H 4.037978 5.137486 6.063690 6.005127 5.065732 34 H 1.079162 2.124414 3.390734 3.862243 3.389825 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943740 4.857251 4.845087 3.892708 2.680179 37 H 7.259845 8.457360 9.130689 8.761689 7.655364 38 H 8.973318 10.074164 10.549262 10.039885 8.983868 39 H 11.031525 12.025131 12.331283 11.733342 10.765473 40 H 9.872068 10.579140 10.399876 9.532372 8.788161 41 H 7.472527 8.266578 8.182505 7.322507 6.456859 42 H 4.063703 5.012007 5.101026 4.183375 2.937908 43 H 4.395571 5.620639 6.103745 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011413 4.719848 3.011788 2.500890 1.397179 27 C 7.205672 5.973456 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202868 4.253500 2.785636 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092271 4.153501 3.783454 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491699 7.731854 9.827942 9.944956 11.274136 33 H 4.645835 5.319028 6.721273 7.304539 8.753978 34 H 3.869500 4.581452 6.217328 6.556887 7.921787 35 H 5.999233 7.050557 9.126281 8.866209 9.894445 36 H 1.080597 2.085191 4.450153 3.861633 4.914792 37 H 4.829347 3.479497 1.077151 2.227079 2.930857 38 H 6.192240 4.832315 2.704943 2.735572 2.158525 39 H 8.138343 6.859895 5.045625 4.640085 3.394282 40 H 6.933625 6.173888 5.897973 4.612335 3.394989 41 H 4.460963 3.762814 4.053946 2.659028 2.141221 42 H 2.691027 3.886510 6.089344 5.901554 7.094173 43 H 2.826468 3.561689 5.291469 5.482134 6.803177 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434493 13.670143 13.854998 12.829423 11.508831 33 H 9.625364 10.974682 11.514444 10.804049 9.431872 34 H 8.922492 10.199214 10.576880 9.754752 8.413756 35 H 11.135156 12.155792 12.068054 10.938104 9.798294 36 H 6.238317 7.306445 7.293366 6.203425 4.908002 37 H 2.876397 4.206576 5.251152 5.289074 4.302196 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292276 9.440316 9.551278 8.536397 7.252269 43 H 7.806069 9.058900 9.422055 8.615450 7.289868 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933979 4.153352 0.000000 34 H 11.961179 4.989869 3.570839 0.000000 35 H 13.271878 5.609245 7.027145 4.251742 0.000000 36 H 8.608655 6.637570 5.409977 4.506869 5.821178 37 H 6.581520 10.688772 7.349298 6.961843 10.046844 38 H 4.567918 12.460964 9.366734 8.833872 11.410907 39 H 2.664446 14.569347 11.702434 11.008886 13.118467 40 H 2.667201 13.146644 11.418666 10.271008 11.058538 41 H 4.585073 10.736524 8.980976 7.865110 8.942083 42 H 10.873254 4.576695 3.828176 4.524063 6.135247 43 H 10.797512 5.146774 2.781331 4.432924 7.180856 36 37 38 39 40 36 H 0.000000 37 H 5.524447 0.000000 38 H 6.590572 2.205559 0.000000 39 H 8.304419 4.648919 2.447808 0.000000 40 H 6.525623 6.310320 4.944784 4.290253 0.000000 41 H 4.099297 4.782055 4.286275 4.943659 2.474105 42 H 2.673875 7.060794 8.459084 10.369245 8.874966 43 H 3.380083 6.114641 7.755277 9.875808 9.147312 41 42 43 41 H 0.000000 42 H 6.515700 0.000000 43 H 6.775994 1.779837 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): 0.3357454 0.0584790 0.0557241 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 2822.9046837615 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 = 2822.8694660954 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000004 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 114. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2503 840. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 114. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2464 1715. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000580 -0.000000102 -0.000000362 2 9 -0.000001622 0.000001463 0.000000667 3 9 0.000000231 -0.000000083 0.000000031 4 8 -0.000001093 0.000000029 -0.000000346 5 1 -0.000001173 0.000000352 -0.000000144 6 7 -0.000002192 -0.000000191 -0.000000900 7 7 -0.000000921 -0.000000347 -0.000000684 8 7 -0.000001341 -0.000000457 -0.000000791 9 7 0.000000376 -0.000000113 0.000000037 10 7 0.000003071 -0.000000322 0.000000849 11 6 -0.000001520 -0.000000193 -0.000000780 12 6 -0.000001465 -0.000000400 -0.000000823 13 6 -0.000000649 -0.000000523 -0.000000662 14 6 -0.000000610 -0.000000129 -0.000000257 15 6 -0.000000634 0.000000390 0.000000052 16 6 -0.000001149 0.000000727 0.000000217 17 6 -0.000001158 0.000001026 0.000000531 18 6 -0.000000654 0.000001146 0.000000679 19 6 -0.000000217 0.000000688 0.000000561 20 6 -0.000000169 0.000000408 0.000000251 21 6 0.000000038 -0.000000161 -0.000000206 22 6 0.000000266 -0.000000135 -0.000000040 23 6 0.000000064 -0.000000179 -0.000000119 24 6 0.000000678 -0.000000201 0.000000077 25 6 0.000001097 -0.000000187 0.000000215 26 6 0.000001114 -0.000000274 0.000000193 27 6 0.000001648 -0.000000269 0.000000354 28 6 0.000002145 -0.000000274 0.000000568 29 6 0.000002141 -0.000000222 0.000000614 30 6 0.000001614 -0.000000172 0.000000446 31 6 0.000002700 -0.000000294 0.000000678 32 1 -0.000001675 -0.000000161 -0.000000739 33 1 -0.000001867 -0.000000418 -0.000000999 34 1 -0.000001491 0.000000748 0.000000106 35 1 -0.000000740 0.000001432 0.000000962 36 1 0.000000336 -0.000000082 0.000000005 37 1 -0.000000151 -0.000000177 -0.000000222 38 1 0.000000706 -0.000000299 0.000000004 39 1 0.000001624 -0.000000343 0.000000290 40 1 0.000002516 -0.000000179 0.000000761 41 1 0.000001588 -0.000000129 0.000000472 42 1 -0.000000214 -0.000000596 -0.000000624 43 1 -0.000000668 -0.000000793 -0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003071 RMS 0.000000889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000045 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= -4.00D-11 DEPred=-8.11D-12 R= 4.94D+00 Trust test= 4.94D+00 RLast= 4.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-3.33336336D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 -0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 -0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 -0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01182 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12214 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 -0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 -0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 -0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29198 -0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 -0.00000 0.00000 -0.00000 -0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 0.00000 0.00000 0.00000 0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 0.00000 0.00000 0.00000 0.00000 -0.12026 D20 1.74902 0.00000 0.00000 0.00000 0.00000 1.74902 D21 -0.35856 0.00000 0.00000 0.00000 0.00000 -0.35855 D22 -2.45076 -0.00000 0.00000 0.00000 0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 0.00000 0.00000 -2.93628 D33 -2.99295 -0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 0.00000 0.00000 -0.89022 D37 -2.98596 0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06820 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11766 -0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 0.00000 0.00000 0.00000 0.00000 -3.03115 D47 -1.97013 -0.00000 0.00000 -0.00000 -0.00000 -1.97013 D48 1.19029 0.00000 0.00000 0.00000 0.00000 1.19029 D49 2.21915 -0.00000 0.00000 -0.00000 -0.00000 2.21915 D50 -0.90362 0.00000 0.00000 0.00000 0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00963 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 -0.00000 0.00000 0.00000 0.00000 -0.02929 D54 3.04243 0.00000 0.00000 0.00000 0.00000 3.04243 D55 0.04918 0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00152 0.00000 0.00000 -0.00000 -0.00000 -3.00153 D58 0.08644 0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 -0.00000 0.00000 0.00000 0.00000 0.06371 D62 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 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0.00002 0.07815 D82 -3.06292 0.00000 0.00000 0.00002 0.00002 -3.06290 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.647258D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233480 5.334819 7.763216 2 9 0 -0.209882 7.357462 1.458847 3 9 0 3.035394 10.100012 4.839442 4 8 0 2.786675 5.893094 5.091417 5 1 0 1.841214 5.708171 5.039602 6 7 0 4.846985 6.242486 1.499958 7 7 0 4.806162 8.242547 2.548194 8 7 0 4.711673 7.233158 3.441761 9 7 0 1.918376 7.707937 8.768187 10 7 0 -0.159776 9.190521 15.909505 11 6 0 4.889050 7.595863 1.403997 12 6 0 4.725128 6.052917 2.797279 13 6 0 4.466992 7.506988 4.832558 14 6 0 2.978496 7.285976 5.179771 15 6 0 2.077013 8.054427 4.163792 16 6 0 1.283488 7.344929 3.263291 17 6 0 0.549885 8.050023 2.326601 18 6 0 0.525047 9.443463 2.307307 19 6 0 1.348621 10.127439 3.174047 20 6 0 2.124193 9.440050 4.058439 21 6 0 2.626817 7.812877 6.505994 22 6 0 2.252299 7.097363 7.625953 23 6 0 1.777287 5.495468 9.377438 24 6 0 1.657977 6.836585 9.749518 25 6 0 1.270652 7.320232 11.080425 26 6 0 1.068388 6.441364 12.147566 27 6 0 0.700301 6.918351 13.391491 28 6 0 0.530011 8.292023 13.583791 29 6 0 0.732257 9.179787 12.523070 30 6 0 1.099801 8.692672 11.283590 31 6 0 0.149364 8.788415 14.867561 32 1 0 4.989782 8.118154 0.467342 33 1 0 4.646970 5.111123 3.311737 34 1 0 1.269192 6.266405 3.229062 35 1 0 -0.182933 9.937135 1.649701 36 1 0 2.643803 8.886339 6.628800 37 1 0 1.608244 4.622607 9.985545 38 1 0 1.201741 5.377083 12.017789 39 1 0 0.545694 6.235931 14.214093 40 1 0 0.599900 10.240732 12.676271 41 1 0 1.258070 9.368507 10.456534 42 1 0 4.749551 8.536198 5.018569 43 1 0 5.061616 6.838369 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057349 0.000000 3 F 5.647883 5.429717 0.000000 4 O 2.784997 4.931459 4.221790 0.000000 5 H 2.776929 4.443981 4.555700 0.964768 0.000000 6 N 6.847092 5.178490 5.414289 4.155181 4.674316 7 N 6.501540 5.208719 3.440292 4.008271 4.628293 8 N 5.331051 5.307458 3.603093 2.867534 3.621908 9 N 2.596334 7.620943 4.733369 4.191210 4.231709 10 N 9.325027 14.566542 11.557792 11.686985 11.588162 11 C 7.252864 5.104797 4.637789 4.573452 5.105909 12 C 5.602187 5.277079 4.837831 3.007692 3.669308 13 C 4.277342 5.768660 2.961975 2.344169 3.189564 14 C 3.322085 4.900627 2.835112 1.408801 1.950006 15 C 4.514045 3.610039 2.357841 2.456719 2.515465 16 C 5.019198 2.342292 3.625453 2.776587 2.478975 17 C 6.305839 1.345320 4.085901 4.159300 3.809486 18 C 7.040357 2.368841 3.625549 5.046914 4.811459 19 C 6.694225 3.611595 2.370548 4.865592 4.822124 20 C 5.530844 4.067304 1.369600 3.753241 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682772 22 C 1.767981 6.645539 4.170586 2.856518 2.964465 23 C 1.685122 8.373766 6.586203 4.421194 4.343518 24 C 2.555758 8.514425 6.054426 4.884878 4.846669 25 C 3.984066 9.734892 7.056299 6.340605 6.278202 26 C 4.669519 10.803792 8.406158 7.283018 7.187348 27 C 6.044477 11.975360 9.418767 8.619475 8.515883 28 C 6.747293 12.183395 9.274125 9.108667 9.022123 29 C 6.300291 11.252801 8.073995 8.381674 8.323713 30 C 4.995342 10.001182 6.874167 7.001871 6.960196 31 C 8.169614 13.489637 10.517254 10.531443 10.437386 32 H 8.280938 5.347732 5.182919 5.584500 6.052029 33 H 5.068593 5.662884 5.460776 2.690620 3.348769 34 H 4.728240 2.551809 4.517670 2.431148 1.979113 35 H 8.024676 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099951 2.197305 3.368007 3.642863 37 H 2.415970 9.137264 7.649908 5.191852 5.069030 38 H 4.378090 10.835398 8.786183 7.124108 7.015243 39 H 6.728628 12.826731 10.440968 9.400146 9.280527 40 H 7.132649 11.610323 8.207760 9.011879 8.966810 41 H 4.947326 9.335822 5.936809 6.572641 6.563632 42 H 4.910450 6.217477 2.327216 3.293051 4.056673 43 H 3.949808 6.633475 3.888322 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184110 1.351391 0.000000 9 N 7.971916 6.878475 6.033137 0.000000 10 N 15.536846 14.285790 13.528005 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441610 12 C 1.316749 2.205242 1.344807 6.802109 14.340059 13 C 3.584631 2.423716 1.438460 4.693080 12.121881 14 C 4.256894 3.343739 2.455071 3.765452 11.340336 15 C 4.248751 3.177074 2.852586 4.620138 12.010649 16 C 4.125922 3.704904 3.434647 5.553263 12.861413 17 C 4.734511 4.266388 4.385354 6.594226 13.649162 18 C 5.438493 4.452883 4.868292 6.833475 13.621774 19 C 5.489443 3.987368 4.445071 6.121520 12.858653 20 C 4.917706 3.302698 3.456258 5.022380 12.071724 21 C 5.696988 4.538540 3.751296 2.372850 9.903990 22 C 6.707535 5.798043 4.855350 1.337537 8.877874 23 C 8.487389 7.959843 6.845615 2.299156 7.750711 24 C 8.864421 7.984163 7.019268 1.337936 6.840371 25 C 10.282851 9.281673 8.378388 2.432346 5.372533 26 C 11.299951 10.457684 9.470560 3.707680 4.818551 27 C 12.611912 11.669990 10.732536 4.845833 3.498983 28 C 12.994456 11.835215 11.021264 5.045667 2.586899 29 C 12.127148 10.815418 10.104222 4.203851 3.501967 30 C 10.759380 9.499835 8.756146 2.822591 4.820111 31 C 14.395909 13.181447 12.400903 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313439 33 H 2.145351 3.227097 2.126999 6.630348 14.087230 34 H 3.973785 4.108391 3.581973 5.760326 13.091449 35 H 6.242830 5.345090 5.871980 7.749688 14.279355 36 H 6.176486 4.662790 4.143225 2.547911 9.699694 37 H 9.225976 8.868192 7.698529 3.331277 7.686679 38 H 11.165191 10.529766 9.450550 4.062802 5.616180 39 H 13.422010 12.580592 11.592798 5.805941 3.478751 40 H 12.606890 11.147346 10.546486 4.840098 3.483368 41 H 10.142611 8.740628 8.105192 2.458457 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964201 43 H 4.002418 3.235544 2.078259 4.651189 11.922923 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514620 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652163 4.681713 3.823938 2.389019 18 C 4.824325 5.420014 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409881 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610307 2.506033 1.469752 2.417962 22 C 6.775964 5.524657 3.588275 2.558660 3.596284 23 C 8.813086 7.231805 5.651253 4.719028 5.815515 24 C 8.981316 7.639055 5.702324 4.777897 5.732282 25 C 10.334506 9.063663 7.020492 6.142932 7.002076 26 C 11.461003 10.047412 8.136056 7.274066 8.207310 27 C 12.716314 11.365981 9.369621 8.529810 9.398746 28 C 12.955047 11.788191 9.628093 8.811058 9.549138 29 C 11.975873 10.968653 8.711514 7.909244 8.541214 30 C 10.638033 9.598374 7.372899 6.539487 7.214834 31 C 14.323210 13.195161 10.999330 10.203655 10.900699 32 H 1.077153 3.124717 4.438687 5.190837 4.706594 33 H 3.141975 1.075989 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786313 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831383 5.200071 2.907424 2.184689 2.662629 37 H 9.656443 7.964415 6.560897 5.662736 6.774211 38 H 11.453026 9.893877 8.174711 7.318416 8.343833 39 H 13.594584 12.159144 10.247212 9.414886 10.327653 40 H 12.347319 11.495642 9.162510 8.401536 8.912020 41 H 9.913360 9.037578 6.737324 5.927987 6.480438 42 H 3.737488 3.331877 1.083380 2.173862 2.846964 43 H 4.121828 2.788801 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475791 5.647027 6.064287 5.460537 4.269865 23 C 6.406804 7.599117 8.193993 7.753772 6.631126 24 C 6.516885 7.602631 7.966545 7.359500 6.275648 25 C 7.817183 8.813713 9.057131 8.390310 7.384473 26 C 8.932694 9.965339 10.302354 9.705139 8.691422 27 C 10.153941 11.123628 11.369522 10.729153 9.772016 28 C 10.391219 11.259808 11.335119 10.601964 9.725827 29 C 9.455901 10.260488 10.221266 9.417122 8.582261 30 C 8.134823 8.996836 9.025945 8.239245 7.335582 31 C 11.748573 12.569062 12.582933 11.830870 11.007347 32 H 4.706572 4.813955 5.007571 4.962009 4.780689 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389825 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857246 4.845081 3.892704 2.680176 37 H 7.259834 8.457348 9.130679 8.761683 7.655360 38 H 8.973313 10.074158 10.549257 10.039882 8.983867 39 H 11.031513 12.025116 12.331271 11.733335 10.765470 40 H 9.872039 10.579101 10.399839 9.532349 8.788150 41 H 7.472500 8.266544 8.182471 7.322486 6.456849 42 H 4.063707 5.012010 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719848 3.011788 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454688 5.534327 4.955935 3.747019 2.414340 30 C 5.092273 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491696 7.731852 9.827941 9.944955 11.274135 33 H 4.645834 5.319028 6.721275 7.304541 8.753982 34 H 3.869497 4.581445 6.217317 6.556874 7.921770 35 H 5.999229 7.050550 9.126270 8.866194 9.894424 36 H 1.080597 2.085192 4.450154 3.861635 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192239 4.832314 2.704944 2.735572 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933627 6.173889 5.897972 4.612335 3.394989 41 H 4.460966 3.762815 4.053945 2.659028 2.141221 42 H 2.691026 3.886510 6.089345 5.901558 7.094181 43 H 2.826470 3.561692 5.291473 5.482142 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434492 13.670143 13.855000 12.829426 11.508833 33 H 9.625366 10.974685 11.514451 10.804058 9.431879 34 H 8.922479 10.199198 10.576858 9.754726 8.413732 35 H 11.135142 12.155772 12.068023 10.938067 9.798261 36 H 6.238318 7.306447 7.293369 6.203430 4.908006 37 H 2.876397 4.206575 5.251151 5.289072 4.302194 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292278 9.440322 9.551291 8.536415 7.252286 43 H 7.806075 9.058910 9.422073 8.615474 7.289890 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933986 4.153353 0.000000 34 H 11.961154 4.989876 3.570840 0.000000 35 H 13.271843 5.609246 7.027142 4.251742 0.000000 36 H 8.608658 6.637566 5.409976 4.506864 5.821171 37 H 6.581517 10.688771 7.349300 6.961831 10.046831 38 H 4.567918 12.460961 9.366733 8.833865 11.410901 39 H 2.664446 14.569346 11.702437 11.008873 13.118451 40 H 2.667201 13.146648 11.418676 10.270978 11.058492 41 H 4.585073 10.736527 8.980985 7.865082 8.942043 42 H 10.873269 4.576695 3.828176 4.524068 6.135250 43 H 10.797532 5.146774 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590571 2.205561 0.000000 39 H 8.304420 4.648919 2.447808 0.000000 40 H 6.525629 6.310317 4.944784 4.290253 0.000000 41 H 4.099304 4.782052 4.286275 4.943659 2.474105 42 H 2.673876 7.060796 8.459080 10.369247 8.874989 43 H 3.380087 6.114646 7.755275 9.875814 9.147342 41 42 43 41 H 0.000000 42 H 6.515722 0.000000 43 H 6.776021 1.779838 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): 0.3357450 0.0584791 0.0557241 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 2822.9052672060 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 = 2822.8700495303 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000007 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1712 542. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2864 537. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000450 -0.000000188 -0.000000192 2 9 -0.000001625 0.000001461 0.000000653 3 9 0.000000278 0.000000013 0.000000089 4 8 -0.000001091 -0.000000033 -0.000000406 5 1 -0.000001148 0.000000315 -0.000000140 6 7 -0.000001823 -0.000000318 -0.000000960 7 7 -0.000001110 -0.000000379 -0.000000674 8 7 -0.000000847 -0.000000389 -0.000000704 9 7 0.000000738 -0.000000179 0.000000128 10 7 0.000003120 -0.000000303 0.000000873 11 6 -0.000001628 -0.000000242 -0.000000753 12 6 -0.000001933 -0.000000320 -0.000001040 13 6 -0.000000640 -0.000000521 -0.000000710 14 6 -0.000000512 0.000000020 -0.000000265 15 6 -0.000000644 0.000000324 0.000000139 16 6 -0.000001096 0.000000760 0.000000235 17 6 -0.000001184 0.000001127 0.000000462 18 6 -0.000000724 0.000001046 0.000000725 19 6 -0.000000209 0.000000796 0.000000510 20 6 -0.000000243 0.000000298 0.000000208 21 6 -0.000000114 -0.000000079 -0.000000070 22 6 -0.000000180 -0.000000064 -0.000000093 23 6 -0.000000035 -0.000000135 -0.000000192 24 6 0.000000458 -0.000000170 0.000000033 25 6 0.000001100 -0.000000237 0.000000230 26 6 0.000001115 -0.000000262 0.000000125 27 6 0.000001604 -0.000000299 0.000000332 28 6 0.000002135 -0.000000251 0.000000560 29 6 0.000002128 -0.000000184 0.000000597 30 6 0.000001625 -0.000000189 0.000000430 31 6 0.000002662 -0.000000307 0.000000727 32 1 -0.000001654 -0.000000169 -0.000000750 33 1 -0.000001830 -0.000000374 -0.000001010 34 1 -0.000001506 0.000000739 0.000000085 35 1 -0.000000709 0.000001406 0.000000948 36 1 0.000000385 -0.000000147 0.000000035 37 1 -0.000000073 -0.000000190 -0.000000192 38 1 0.000000733 -0.000000296 0.000000013 39 1 0.000001639 -0.000000346 0.000000301 40 1 0.000002549 -0.000000175 0.000000775 41 1 0.000001628 -0.000000123 0.000000472 42 1 -0.000000226 -0.000000654 -0.000000626 43 1 -0.000000666 -0.000000781 -0.000000909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003120 RMS 0.000000890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000036 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= 3.23D-11 DEPred=-5.65D-12 R=-5.72D+00 Trust test=-5.72D+00 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.90692815D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 -0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 -0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01182 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 -0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 -0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 -0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 -0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 -0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 0.00000 0.00000 0.00000 0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 -0.00000 0.00000 -0.00000 -0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 0.00000 0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35855 -0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 -0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89022 -0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 -0.00000 -0.00000 -0.06820 D40 -3.11765 0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 -0.00000 0.00000 -0.00000 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-3.13765 D63 -3.10149 0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10668 -0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13564 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 -0.00001 -0.00001 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07504 0.00000 0.00000 -0.00003 -0.00003 -3.07506 D80 0.06710 -0.00000 0.00000 -0.00003 -0.00003 0.06708 D81 0.07815 -0.00000 0.00000 -0.00003 -0.00003 0.07812 D82 -3.06290 -0.00000 0.00000 -0.00003 -0.00003 -3.06293 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 0.00000 0.00000 -0.00000 -0.00000 -3.13319 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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=-4.269395D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233479 5.334818 7.763216 2 9 0 -0.209874 7.357445 1.458836 3 9 0 3.035375 10.100015 4.839443 4 8 0 2.786678 5.893095 5.091416 5 1 0 1.841219 5.708166 5.039600 6 7 0 4.846998 6.242494 1.499963 7 7 0 4.806159 8.242556 2.548197 8 7 0 4.711675 7.233167 3.441765 9 7 0 1.918369 7.707936 8.768186 10 7 0 -0.159757 9.190523 15.909510 11 6 0 4.889055 7.595871 1.404001 12 6 0 4.725137 6.052926 2.797284 13 6 0 4.466988 7.506997 4.832561 14 6 0 2.978492 7.285978 5.179771 15 6 0 2.077008 8.054424 4.163789 16 6 0 1.283490 7.344921 3.263286 17 6 0 0.549886 8.050011 2.326593 18 6 0 0.525040 9.443450 2.307299 19 6 0 1.348607 10.127431 3.174042 20 6 0 2.124180 9.440047 4.058437 21 6 0 2.626808 7.812877 6.505993 22 6 0 2.252292 7.097362 7.625952 23 6 0 1.777286 5.495466 9.377439 24 6 0 1.657972 6.836583 9.749518 25 6 0 1.270649 7.320231 11.080425 26 6 0 1.068357 6.441361 12.147559 27 6 0 0.700275 6.918349 13.391486 28 6 0 0.530018 8.292024 13.583794 29 6 0 0.732292 9.179790 12.523080 30 6 0 1.099830 8.692674 11.283599 31 6 0 0.149378 8.788416 14.867566 32 1 0 4.989786 8.118162 0.467345 33 1 0 4.646984 5.111132 3.311742 34 1 0 1.269201 6.266397 3.229056 35 1 0 -0.182940 9.937118 1.649690 36 1 0 2.643791 8.886339 6.628800 37 1 0 1.608249 4.622605 9.985546 38 1 0 1.201684 5.377078 12.017777 39 1 0 0.545647 6.235927 14.214082 40 1 0 0.599961 10.240737 12.676288 41 1 0 1.258122 9.368511 10.456548 42 1 0 4.749541 8.536208 5.018572 43 1 0 5.061614 6.838382 5.451951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057351 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784999 4.931459 4.221791 0.000000 5 H 2.776931 4.443982 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414293 4.155182 4.674318 7 N 6.501542 5.208716 3.440297 4.008271 4.628293 8 N 5.331053 5.307457 3.603097 2.867535 3.621909 9 N 2.596334 7.620949 4.733367 4.191211 4.231712 10 N 9.325028 14.566561 11.557787 11.686987 11.588169 11 C 7.252866 5.104794 4.637794 4.573452 5.105910 12 C 5.602190 5.277077 4.837834 3.007692 3.669309 13 C 4.277344 5.768659 2.961977 2.344169 3.189565 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514046 3.610039 2.357841 2.456719 2.515465 16 C 5.019200 2.342292 3.625454 2.776587 2.478976 17 C 6.305842 1.345320 4.085901 4.159300 3.809486 18 C 7.040359 2.368841 3.625549 5.046914 4.811459 19 C 6.694227 3.611595 2.370548 4.865592 4.822124 20 C 5.530845 4.067304 1.369600 3.753242 3.869068 21 C 2.806438 5.807580 2.859251 2.390011 2.682773 22 C 1.767981 6.645542 4.170585 2.856519 2.964467 23 C 1.685121 8.373771 6.586202 4.421196 4.343521 24 C 2.555758 8.514432 6.054424 4.884880 4.846672 25 C 3.984066 9.734902 7.056296 6.340607 6.278206 26 C 4.669519 10.803791 8.406157 7.283020 7.187348 27 C 6.044477 11.975363 9.418765 8.619477 8.515885 28 C 6.747294 12.183410 9.274121 9.108669 9.022129 29 C 6.300292 11.252827 8.073988 8.381676 8.323723 30 C 4.995343 10.001206 6.874161 7.001873 6.960206 31 C 8.169614 13.489655 10.517248 10.531445 10.437393 32 H 8.280940 5.347729 5.182924 5.584500 6.052030 33 H 5.068596 5.662884 5.460779 2.690622 3.348770 34 H 4.728243 2.551809 4.517670 2.431147 1.979115 35 H 8.024678 2.586864 4.534160 6.084262 5.785564 36 H 3.750808 6.099954 2.197304 3.368007 3.642864 37 H 2.415970 9.137270 7.649908 5.191854 5.069033 38 H 4.378090 10.835386 8.786184 7.124111 7.015239 39 H 6.728629 12.826727 10.440966 9.400148 9.280526 40 H 7.132650 11.610359 8.207751 9.011881 8.966823 41 H 4.947326 9.335857 5.936800 6.572644 6.563646 42 H 4.910452 6.217475 2.327218 3.293051 4.056673 43 H 3.949810 6.633474 3.888324 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033136 0.000000 10 N 15.536844 14.285785 13.528000 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441607 12 C 1.316749 2.205241 1.344807 6.802109 14.340056 13 C 3.584632 2.423716 1.438460 4.693079 12.121875 14 C 4.256896 3.343740 2.455072 3.765453 11.340335 15 C 4.248754 3.177074 2.852587 4.620140 12.010654 16 C 4.125923 3.704902 3.434646 5.553268 12.861423 17 C 4.734512 4.266385 4.385354 6.594232 13.649176 18 C 5.438495 4.452882 4.868293 6.833479 13.621787 19 C 5.489446 3.987369 4.445073 6.121523 12.858660 20 C 4.917710 3.302700 3.456261 5.022381 12.071726 21 C 5.696990 4.538540 3.751297 2.372850 9.903988 22 C 6.707537 5.798044 4.855351 1.337537 8.877874 23 C 8.487391 7.959844 6.845617 2.299155 7.750712 24 C 8.864422 7.984163 7.019268 1.337936 6.840372 25 C 10.282852 9.281672 8.378387 2.432345 5.372534 26 C 11.299955 10.457687 9.470564 3.707680 4.818551 27 C 12.611915 11.669992 10.732539 4.845833 3.498983 28 C 12.994455 11.835211 11.021261 5.045667 2.586899 29 C 12.127144 10.815410 10.104213 4.203850 3.501967 30 C 10.759377 9.499828 8.756138 2.822590 4.820111 31 C 14.395908 13.181442 12.400899 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860353 16.313437 33 H 2.145351 3.227097 2.126999 6.630348 14.087227 34 H 3.973785 4.108388 3.581971 5.760331 13.091461 35 H 6.242831 5.345088 5.871980 7.749693 14.279371 36 H 6.176488 4.662790 4.143225 2.547910 9.699691 37 H 9.225978 8.868193 7.698530 3.331277 7.686682 38 H 11.165199 10.529774 9.450560 4.062804 5.616180 39 H 13.422015 12.580596 11.592804 5.805942 3.478751 40 H 12.606883 11.147334 10.546473 4.840097 3.483368 41 H 10.142605 8.740616 8.105178 2.458455 5.637096 42 H 4.201337 2.488411 2.045891 4.770868 11.964192 43 H 4.002418 3.235544 2.078259 4.651186 11.922912 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242962 3.201161 1.544353 0.000000 15 C 3.966650 3.589696 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552964 2.559184 1.394264 17 C 4.459350 4.652163 4.681712 3.823938 2.389019 18 C 4.824326 5.420014 5.066138 4.350311 2.790081 19 C 4.698576 5.305139 4.397916 3.841007 2.409882 20 C 4.253416 4.452873 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506033 1.469752 2.417963 22 C 6.775966 5.524659 3.588275 2.558661 3.596285 23 C 8.813088 7.231807 5.651254 4.719029 5.815517 24 C 8.981317 7.639056 5.702323 4.777898 5.732284 25 C 10.334506 9.063663 7.020490 6.142932 7.002078 26 C 11.461006 10.047416 8.136060 7.274068 8.207310 27 C 12.716316 11.365984 9.369623 8.529811 9.398747 28 C 12.955045 11.788189 9.628088 8.811058 9.549142 29 C 11.975867 10.968647 8.711503 7.909243 8.541221 30 C 10.638029 9.598368 7.372888 6.539486 7.214841 31 C 14.323208 13.195158 10.999324 10.203655 10.900703 32 H 1.077153 3.124716 4.438687 5.190837 4.706595 33 H 3.141974 1.075988 2.843494 3.317130 3.999216 34 H 4.266342 3.489340 3.786312 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831384 5.200072 2.907423 2.184689 2.662630 37 H 9.656444 7.964416 6.560897 5.662737 6.774213 38 H 11.453034 9.893886 8.174723 7.318419 8.343830 39 H 13.594588 12.159150 10.247218 9.414888 10.327651 40 H 12.347311 11.495632 9.162493 8.401534 8.912029 41 H 9.913352 9.037568 6.737306 5.927984 6.480449 42 H 3.737488 3.331878 1.083380 2.173862 2.846963 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540994 4.673032 4.970435 4.253570 2.981753 22 C 4.475793 5.647029 6.064289 5.460538 4.269866 23 C 6.406808 7.599121 8.193996 7.753773 6.631126 24 C 6.516889 7.602636 7.966549 7.359502 6.275649 25 C 7.817189 8.813720 9.057137 8.390313 7.384474 26 C 8.932694 9.965338 10.302352 9.705136 8.691420 27 C 10.153942 11.123630 11.369522 10.729152 9.772015 28 C 10.391228 11.259820 11.335129 10.601969 9.725828 29 C 9.455917 10.260508 10.221284 9.417133 8.582265 30 C 8.134838 8.996856 9.025963 8.239256 7.335586 31 C 11.748583 12.569075 12.582944 11.830876 11.007349 32 H 4.706571 4.813954 5.007572 4.962011 4.780692 33 H 4.037977 5.137484 6.063688 6.005124 5.065728 34 H 1.079162 2.124414 3.390734 3.862243 3.389825 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943738 4.857249 4.845084 3.892707 2.680178 37 H 7.259839 8.457353 9.130683 8.761685 7.655361 38 H 8.973306 10.074148 10.549247 10.039875 8.983864 39 H 11.031511 12.025112 12.331266 11.733331 10.765467 40 H 9.872060 10.579129 10.399865 9.532365 8.788157 41 H 7.472522 8.266572 8.182499 7.322503 6.456857 42 H 4.063705 5.012009 5.101028 4.183376 2.937908 43 H 4.395572 5.620640 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011413 4.719848 3.011788 2.500890 1.397179 27 C 7.205672 5.973456 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202868 4.253500 2.785636 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092270 4.153501 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491697 7.731854 9.827943 9.944956 11.274136 33 H 4.645835 5.319029 6.721277 7.304542 8.753982 34 H 3.869498 4.581448 6.217322 6.556880 7.921778 35 H 5.999231 7.050552 9.126273 8.866199 9.894432 36 H 1.080597 2.085192 4.450153 3.861634 4.914792 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192241 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640085 3.394282 40 H 6.933624 6.173888 5.897974 4.612335 3.394990 41 H 4.460962 3.762814 4.053946 2.659028 2.141221 42 H 2.691027 3.886511 6.089346 5.901557 7.094178 43 H 2.826469 3.561691 5.291473 5.482140 6.803184 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434495 13.670145 13.854998 12.829421 11.508830 33 H 9.625370 10.974688 11.514449 10.804052 9.431874 34 H 8.922480 10.199200 10.576868 9.754743 8.413748 35 H 11.135139 12.155773 12.068035 10.938090 9.798283 36 H 6.238318 7.306447 7.293366 6.203425 4.908001 37 H 2.876397 4.206576 5.251153 5.289075 4.302196 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292283 9.440324 9.551284 8.536400 7.252271 43 H 7.806081 9.058912 9.422065 8.615456 7.289873 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933984 4.153352 0.000000 34 H 11.961166 4.989873 3.570840 0.000000 35 H 13.271857 5.609246 7.027143 4.251742 0.000000 36 H 8.608656 6.637568 5.409976 4.506867 5.821175 37 H 6.581520 10.688773 7.349301 6.961836 10.046836 38 H 4.567918 12.460968 9.366742 8.833858 11.410889 39 H 2.664446 14.569350 11.702442 11.008871 13.118445 40 H 2.667201 13.146641 11.418667 10.271000 11.058525 41 H 4.585073 10.736520 8.980976 7.865105 8.942076 42 H 10.873260 4.576695 3.828176 4.524066 6.135249 43 H 10.797523 5.146774 2.781331 4.432925 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590574 2.205558 0.000000 39 H 8.304421 4.648919 2.447808 0.000000 40 H 6.525622 6.310321 4.944784 4.290253 0.000000 41 H 4.099296 4.782055 4.286275 4.943659 2.474105 42 H 2.673875 7.060796 8.459094 10.369254 8.874967 43 H 3.380084 6.114645 7.755291 9.875822 9.147317 41 42 43 41 H 0.000000 42 H 6.515698 0.000000 43 H 6.775995 1.779837 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): 0.3357451 0.0584790 0.0557241 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 2822.9049318446 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 = 2822.8697141754 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000020 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2105. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3178 1017. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2105. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2004 739. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 Conv=0.34D-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 -0.000000572 -0.000000112 -0.000000367 2 9 -0.000001620 0.000001467 0.000000668 3 9 0.000000239 -0.000000061 0.000000042 4 8 -0.000001090 0.000000015 -0.000000350 5 1 -0.000001156 0.000000348 -0.000000138 6 7 -0.000002164 -0.000000210 -0.000000879 7 7 -0.000000968 -0.000000325 -0.000000708 8 7 -0.000001257 -0.000000464 -0.000000780 9 7 0.000000438 -0.000000137 0.000000017 10 7 0.000003094 -0.000000319 0.000000851 11 6 -0.000001504 -0.000000204 -0.000000773 12 6 -0.000001512 -0.000000409 -0.000000888 13 6 -0.000000668 -0.000000521 -0.000000665 14 6 -0.000000584 -0.000000118 -0.000000232 15 6 -0.000000635 0.000000402 0.000000071 16 6 -0.000001149 0.000000729 0.000000207 17 6 -0.000001164 0.000001037 0.000000507 18 6 -0.000000662 0.000001132 0.000000688 19 6 -0.000000210 0.000000699 0.000000563 20 6 -0.000000193 0.000000395 0.000000234 21 6 0.000000003 -0.000000148 -0.000000156 22 6 0.000000193 -0.000000098 -0.000000049 23 6 0.000000041 -0.000000174 -0.000000123 24 6 0.000000626 -0.000000182 0.000000075 25 6 0.000001103 -0.000000195 0.000000227 26 6 0.000001111 -0.000000270 0.000000187 27 6 0.000001642 -0.000000280 0.000000346 28 6 0.000002145 -0.000000271 0.000000552 29 6 0.000002135 -0.000000215 0.000000601 30 6 0.000001610 -0.000000167 0.000000446 31 6 0.000002681 -0.000000291 0.000000709 32 1 -0.000001670 -0.000000160 -0.000000739 33 1 -0.000001859 -0.000000406 -0.000000999 34 1 -0.000001493 0.000000746 0.000000099 35 1 -0.000000735 0.000001427 0.000000957 36 1 0.000000350 -0.000000106 0.000000011 37 1 -0.000000131 -0.000000192 -0.000000203 38 1 0.000000718 -0.000000303 0.000000005 39 1 0.000001633 -0.000000344 0.000000297 40 1 0.000002522 -0.000000179 0.000000764 41 1 0.000001593 -0.000000130 0.000000472 42 1 -0.000000219 -0.000000613 -0.000000626 43 1 -0.000000663 -0.000000792 -0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003094 RMS 0.000000889 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 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= -7.28D-12 DEPred=-4.27D-12 R= 1.70D+00 Trust test= 1.70D+00 RLast= 5.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.19610531D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 -0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 -0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 -0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01182 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 -0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 -0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 -0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 -0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29197 D8 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0.00000 0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 0.00000 0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 0.00000 0.00000 -0.89023 D37 -2.98596 0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06820 -0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 0.00000 0.00000 0.00000 0.00000 -3.03115 D47 -1.97013 -0.00000 0.00000 -0.00000 -0.00000 -1.97013 D48 1.19029 0.00000 0.00000 0.00000 0.00000 1.19029 D49 2.21915 0.00000 0.00000 -0.00000 -0.00000 2.21915 D50 -0.90362 0.00000 0.00000 0.00000 0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D54 3.04243 0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00153 0.00000 0.00000 0.00000 0.00000 -3.00153 D58 0.08644 -0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 0.00000 0.00000 0.06371 D62 -3.13765 0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 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-3.06293 0.00000 0.00000 0.00003 0.00003 -3.06290 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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=-3.207603D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233476 5.334818 7.763215 2 9 0 -0.209880 7.357460 1.458845 3 9 0 3.035392 10.100013 4.839443 4 8 0 2.786676 5.893094 5.091417 5 1 0 1.841215 5.708170 5.039601 6 7 0 4.846986 6.242488 1.499959 7 7 0 4.806163 8.242549 2.548195 8 7 0 4.711674 7.233159 3.441762 9 7 0 1.918374 7.707937 8.768187 10 7 0 -0.159770 9.190521 15.909507 11 6 0 4.889051 7.595864 1.403998 12 6 0 4.725129 6.052918 2.797280 13 6 0 4.466992 7.506989 4.832559 14 6 0 2.978495 7.285976 5.179772 15 6 0 2.077013 8.054427 4.163792 16 6 0 1.283489 7.344928 3.263290 17 6 0 0.549886 8.050022 2.326600 18 6 0 0.525047 9.443461 2.307306 19 6 0 1.348619 10.127438 3.174046 20 6 0 2.124191 9.440050 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252296 7.097362 7.625953 23 6 0 1.777284 5.495468 9.377438 24 6 0 1.657975 6.836585 9.749517 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068386 6.441364 12.147565 27 6 0 0.700300 6.918351 13.391491 28 6 0 0.530012 8.292024 13.583792 29 6 0 0.732260 9.179787 12.523071 30 6 0 1.099801 8.692672 11.283591 31 6 0 0.149368 8.788415 14.867563 32 1 0 4.989783 8.118156 0.467343 33 1 0 4.646972 5.111124 3.311738 34 1 0 1.269194 6.266404 3.229061 35 1 0 -0.182933 9.937133 1.649700 36 1 0 2.643803 8.886338 6.628800 37 1 0 1.608240 4.622607 9.985544 38 1 0 1.201738 5.377083 12.017789 39 1 0 0.545694 6.235931 14.214093 40 1 0 0.599905 10.240733 12.676273 41 1 0 1.258072 9.368508 10.456535 42 1 0 4.749550 8.536199 5.018570 43 1 0 5.061616 6.838370 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057347 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784997 4.931459 4.221790 0.000000 5 H 2.776929 4.443981 4.555700 0.964768 0.000000 6 N 6.847093 5.178490 5.414289 4.155181 4.674315 7 N 6.501542 5.208719 3.440293 4.008272 4.628293 8 N 5.331052 5.307458 3.603094 2.867534 3.621908 9 N 2.596334 7.620943 4.733369 4.191210 4.231710 10 N 9.325027 14.566545 11.557792 11.686986 11.588164 11 C 7.252865 5.104797 4.637789 4.573452 5.105909 12 C 5.602188 5.277078 4.837831 3.007692 3.669307 13 C 4.277343 5.768660 2.961975 2.344169 3.189564 14 C 3.322085 4.900627 2.835113 1.408801 1.950006 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019197 2.342292 3.625453 2.776587 2.478975 17 C 6.305838 1.345320 4.085901 4.159300 3.809486 18 C 7.040356 2.368841 3.625549 5.046914 4.811459 19 C 6.694225 3.611595 2.370548 4.865592 4.822124 20 C 5.530844 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682772 22 C 1.767981 6.645538 4.170586 2.856518 2.964466 23 C 1.685121 8.373765 6.586203 4.421194 4.343519 24 C 2.555758 8.514425 6.054426 4.884879 4.846669 25 C 3.984066 9.734893 7.056298 6.340605 6.278203 26 C 4.669519 10.803793 8.406157 7.283018 7.187350 27 C 6.044476 11.975362 9.418766 8.619475 8.515885 28 C 6.747293 12.183398 9.274125 9.108668 9.022125 29 C 6.300291 11.252805 8.073994 8.381674 8.323715 30 C 4.995342 10.001184 6.874166 7.001871 6.960198 31 C 8.169614 13.489640 10.517253 10.531444 10.437389 32 H 8.280939 5.347732 5.182920 5.584500 6.052029 33 H 5.068595 5.662884 5.460776 2.690620 3.348768 34 H 4.728239 2.551809 4.517670 2.431148 1.979113 35 H 8.024675 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137263 7.649908 5.191852 5.069031 38 H 4.378089 10.835398 8.786182 7.124109 7.015244 39 H 6.728628 12.826733 10.440967 9.400147 9.280528 40 H 7.132649 11.610327 8.207759 9.011879 8.966813 41 H 4.947326 9.335824 5.936808 6.572642 6.563634 42 H 4.910452 6.217476 2.327216 3.293051 4.056673 43 H 3.949811 6.633475 3.888323 2.489756 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184110 1.351391 0.000000 9 N 7.971916 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205242 1.344807 6.802109 14.340059 13 C 3.584631 2.423716 1.438460 4.693080 12.121880 14 C 4.256894 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177074 2.852586 4.620138 12.010650 16 C 4.125922 3.704904 3.434647 5.553264 12.861415 17 C 4.734510 4.266388 4.385355 6.594227 13.649165 18 C 5.438493 4.452884 4.868293 6.833475 13.621777 19 C 5.489443 3.987368 4.445072 6.121520 12.858655 20 C 4.917707 3.302698 3.456259 5.022379 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707535 5.798043 4.855351 1.337537 8.877874 23 C 8.487390 7.959844 6.845617 2.299155 7.750711 24 C 8.864421 7.984163 7.019268 1.337936 6.840371 25 C 10.282852 9.281673 8.378388 2.432346 5.372533 26 C 11.299951 10.457684 9.470560 3.707680 4.818551 27 C 12.611913 11.669990 10.732536 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127148 10.815417 10.104221 4.203852 3.501967 30 C 10.759380 9.499835 8.756145 2.822591 4.820111 31 C 14.395909 13.181446 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313439 33 H 2.145351 3.227097 2.126999 6.630349 14.087229 34 H 3.973785 4.108391 3.581973 5.760327 13.091451 35 H 6.242829 5.345090 5.871980 7.749688 14.279358 36 H 6.176486 4.662789 4.143225 2.547911 9.699693 37 H 9.225977 8.868193 7.698530 3.331277 7.686679 38 H 11.165192 10.529766 9.450550 4.062802 5.616180 39 H 13.422011 12.580592 11.592798 5.805941 3.478751 40 H 12.606889 11.147345 10.546485 4.840098 3.483368 41 H 10.142611 8.740628 8.105191 2.458457 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964199 43 H 4.002418 3.235544 2.078259 4.651189 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652163 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524658 3.588275 2.558660 3.596283 23 C 8.813087 7.231806 5.651254 4.719029 5.815515 24 C 8.981317 7.639056 5.702324 4.777897 5.732282 25 C 10.334506 9.063663 7.020492 6.142932 7.002076 26 C 11.461003 10.047413 8.136056 7.274066 8.207310 27 C 12.716314 11.365981 9.369620 8.529810 9.398747 28 C 12.955046 11.788190 9.628092 8.811059 9.549139 29 C 11.975872 10.968652 8.711513 7.909244 8.541215 30 C 10.638033 9.598374 7.372898 6.539487 7.214834 31 C 14.323210 13.195160 10.999329 10.203655 10.900700 32 H 1.077153 3.124717 4.438687 5.190837 4.706594 33 H 3.141975 1.075989 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786313 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831383 5.200071 2.907423 2.184689 2.662629 37 H 9.656444 7.964416 6.560898 5.662736 6.774211 38 H 11.453027 9.893878 8.174712 7.318416 8.343832 39 H 13.594584 12.159145 10.247212 9.414886 10.327653 40 H 12.347319 11.495641 9.162509 8.401536 8.912021 41 H 9.913359 9.037577 6.737324 5.927987 6.480439 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253570 2.981752 22 C 4.475790 5.647026 6.064286 5.460536 4.269865 23 C 6.406804 7.599117 8.193992 7.753771 6.631125 24 C 6.516885 7.602631 7.966545 7.359499 6.275648 25 C 7.817183 8.813713 9.057131 8.390310 7.384473 26 C 8.932695 9.965339 10.302354 9.705139 8.691421 27 C 10.153941 11.123629 11.369523 10.729153 9.772016 28 C 10.391220 11.259810 11.335120 10.601965 9.725827 29 C 9.455903 10.260491 10.221268 9.417123 8.582261 30 C 8.134825 8.996838 9.025946 8.239246 7.335582 31 C 11.748575 12.569065 12.582935 11.830871 11.007348 32 H 4.706572 4.813955 5.007571 4.962009 4.780689 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857247 4.845082 3.892705 2.680177 37 H 7.259834 8.457347 9.130678 8.761682 7.655360 38 H 8.973312 10.074158 10.549256 10.039882 8.983867 39 H 11.031514 12.025117 12.331271 11.733335 10.765470 40 H 9.872042 10.579104 10.399842 9.532351 8.788151 41 H 7.472502 8.266546 8.182473 7.322487 6.456850 42 H 4.063706 5.012010 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454688 5.534327 4.955936 3.747019 2.414340 30 C 5.092273 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491696 7.731853 9.827942 9.944955 11.274135 33 H 4.645834 5.319029 6.721276 7.304541 8.753982 34 H 3.869497 4.581445 6.217317 6.556874 7.921771 35 H 5.999229 7.050549 9.126269 8.866193 9.894425 36 H 1.080597 2.085192 4.450154 3.861635 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192239 4.832314 2.704944 2.735572 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933627 6.173889 5.897972 4.612335 3.394989 41 H 4.460966 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886511 6.089346 5.901558 7.094180 43 H 2.826470 3.561693 5.291475 5.482143 6.803188 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434492 13.670143 13.854999 12.829425 11.508833 33 H 9.625366 10.974685 11.514451 10.804058 9.431879 34 H 8.922480 10.199199 10.576860 9.754728 8.413734 35 H 11.135142 12.155773 12.068025 10.938069 9.798262 36 H 6.238318 7.306447 7.293368 6.203430 4.908006 37 H 2.876397 4.206575 5.251151 5.289072 4.302194 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292278 9.440321 9.551290 8.536414 7.252284 43 H 7.806075 9.058909 9.422072 8.615472 7.289889 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933986 4.153353 0.000000 34 H 11.961157 4.989875 3.570839 0.000000 35 H 13.271845 5.609246 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409976 4.506865 5.821172 37 H 6.581517 10.688772 7.349302 6.961830 10.046830 38 H 4.567918 12.460962 9.366734 8.833865 11.410900 39 H 2.664446 14.569346 11.702437 11.008874 13.118452 40 H 2.667201 13.146647 11.418676 10.270981 11.058495 41 H 4.585073 10.736527 8.980985 7.865084 8.942045 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590570 2.205561 0.000000 39 H 8.304420 4.648919 2.447808 0.000000 40 H 6.525628 6.310317 4.944784 4.290253 0.000000 41 H 4.099303 4.782053 4.286275 4.943659 2.474105 42 H 2.673875 7.060797 8.459080 10.369247 8.874987 43 H 3.380086 6.114648 7.755275 9.875813 9.147340 41 42 43 41 H 0.000000 42 H 6.515721 0.000000 43 H 6.776020 1.779838 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): 0.3357451 0.0584791 0.0557241 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 2822.9052147433 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 = 2822.8699970686 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000021 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2283. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2277 1522. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2283. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1691 219. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000453 -0.000000161 -0.000000224 2 9 -0.000001630 0.000001453 0.000000647 3 9 0.000000276 -0.000000006 0.000000086 4 8 -0.000001095 0.000000004 -0.000000403 5 1 -0.000001164 0.000000319 -0.000000144 6 7 -0.000001854 -0.000000281 -0.000000955 7 7 -0.000001066 -0.000000371 -0.000000671 8 7 -0.000000954 -0.000000400 -0.000000723 9 7 0.000000679 -0.000000157 0.000000107 10 7 0.000003111 -0.000000310 0.000000862 11 6 -0.000001637 -0.000000257 -0.000000763 12 6 -0.000001857 -0.000000325 -0.000000994 13 6 -0.000000632 -0.000000512 -0.000000684 14 6 -0.000000544 -0.000000023 -0.000000269 15 6 -0.000000631 0.000000334 0.000000108 16 6 -0.000001102 0.000000747 0.000000234 17 6 -0.000001168 0.000001132 0.000000498 18 6 -0.000000712 0.000001070 0.000000714 19 6 -0.000000231 0.000000766 0.000000506 20 6 -0.000000224 0.000000303 0.000000216 21 6 -0.000000083 -0.000000086 -0.000000093 22 6 -0.000000100 -0.000000096 -0.000000079 23 6 -0.000000017 -0.000000159 -0.000000174 24 6 0.000000513 -0.000000172 0.000000043 25 6 0.000001096 -0.000000219 0.000000222 26 6 0.000001116 -0.000000268 0.000000149 27 6 0.000001612 -0.000000301 0.000000335 28 6 0.000002136 -0.000000257 0.000000558 29 6 0.000002137 -0.000000191 0.000000602 30 6 0.000001626 -0.000000184 0.000000429 31 6 0.000002668 -0.000000295 0.000000729 32 1 -0.000001658 -0.000000168 -0.000000746 33 1 -0.000001843 -0.000000384 -0.000001010 34 1 -0.000001499 0.000000741 0.000000093 35 1 -0.000000708 0.000001410 0.000000955 36 1 0.000000365 -0.000000137 0.000000026 37 1 -0.000000099 -0.000000187 -0.000000200 38 1 0.000000720 -0.000000297 0.000000009 39 1 0.000001633 -0.000000346 0.000000299 40 1 0.000002541 -0.000000174 0.000000772 41 1 0.000001620 -0.000000124 0.000000474 42 1 -0.000000223 -0.000000644 -0.000000625 43 1 -0.000000664 -0.000000786 -0.000000913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003111 RMS 0.000000889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000023 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= 9.55D-12 DEPred=-3.21D-12 R=-2.98D+00 Trust test=-2.98D+00 RLast= 5.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-8.25510167D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 -0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 -0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 -0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 -0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01182 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2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 -0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 0.00000 0.00000 0.00000 0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 -0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02373 0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35855 -0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 -0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00000 -0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 -0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 -0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 -0.00000 0.00000 -0.00000 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-3.13765 D63 -3.10149 0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10668 -0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 -0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07504 -0.00000 0.00000 -0.00003 -0.00003 -3.07507 D80 0.06710 -0.00000 0.00000 -0.00003 -0.00003 0.06707 D81 0.07815 -0.00000 0.00000 -0.00003 -0.00003 0.07812 D82 -3.06290 -0.00000 0.00000 -0.00003 -0.00003 -3.06293 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 0.00000 0.00000 -0.00000 -0.00000 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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=-3.038325D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233483 5.334818 7.763217 2 9 0 -0.209878 7.357445 1.458842 3 9 0 3.035378 10.100014 4.839442 4 8 0 2.786681 5.893094 5.091417 5 1 0 1.841222 5.708166 5.039601 6 7 0 4.846994 6.242495 1.499960 7 7 0 4.806159 8.242557 2.548195 8 7 0 4.711675 7.233167 3.441763 9 7 0 1.918372 7.707936 8.768187 10 7 0 -0.159764 9.190524 15.909507 11 6 0 4.889051 7.595872 1.403999 12 6 0 4.725136 6.052926 2.797281 13 6 0 4.466991 7.506997 4.832559 14 6 0 2.978495 7.285977 5.179771 15 6 0 2.077010 8.054423 4.163791 16 6 0 1.283490 7.344921 3.263289 17 6 0 0.549884 8.050011 2.326597 18 6 0 0.525038 9.443450 2.307304 19 6 0 1.348607 10.127431 3.174044 20 6 0 2.124181 9.440047 4.058438 21 6 0 2.626812 7.812877 6.505994 22 6 0 2.252296 7.097362 7.625953 23 6 0 1.777289 5.495467 9.377439 24 6 0 1.657975 6.836584 9.749518 25 6 0 1.270650 7.320232 11.080425 26 6 0 1.068354 6.441361 12.147558 27 6 0 0.700270 6.918349 13.391484 28 6 0 0.530015 8.292025 13.583792 29 6 0 0.732293 9.179790 12.523079 30 6 0 1.099833 8.692675 11.283599 31 6 0 0.149372 8.788417 14.867563 32 1 0 4.989781 8.118163 0.467343 33 1 0 4.646984 5.111132 3.311739 34 1 0 1.269200 6.266396 3.229060 35 1 0 -0.182943 9.937118 1.649696 36 1 0 2.643795 8.886339 6.628800 37 1 0 1.608251 4.622605 9.985546 38 1 0 1.201679 5.377078 12.017775 39 1 0 0.545639 6.235927 14.214080 40 1 0 0.599964 10.240738 12.676287 41 1 0 1.258128 9.368511 10.456549 42 1 0 4.749544 8.536208 5.018570 43 1 0 5.061617 6.838381 5.451948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057349 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784999 4.931459 4.221791 0.000000 5 H 2.776930 4.443981 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414291 4.155181 4.674317 7 N 6.501543 5.208717 3.440294 4.008271 4.628292 8 N 5.331054 5.307458 3.603095 2.867535 3.621908 9 N 2.596334 7.620946 4.733368 4.191211 4.231711 10 N 9.325028 14.566551 11.557788 11.686987 11.588167 11 C 7.252866 5.104795 4.637791 4.573452 5.105909 12 C 5.602190 5.277078 4.837833 3.007692 3.669308 13 C 4.277344 5.768659 2.961976 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514045 3.610039 2.357841 2.456719 2.515465 16 C 5.019198 2.342292 3.625453 2.776587 2.478975 17 C 6.305839 1.345320 4.085901 4.159300 3.809486 18 C 7.040357 2.368841 3.625549 5.046914 4.811459 19 C 6.694225 3.611595 2.370548 4.865592 4.822124 20 C 5.530844 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807579 2.859251 2.390011 2.682773 22 C 1.767981 6.645540 4.170585 2.856519 2.964466 23 C 1.685121 8.373767 6.586203 4.421195 4.343520 24 C 2.555758 8.514427 6.054425 4.884880 4.846671 25 C 3.984066 9.734896 7.056297 6.340606 6.278205 26 C 4.669519 10.803783 8.406157 7.283020 7.187346 27 C 6.044477 11.975354 9.418765 8.619476 8.515883 28 C 6.747294 12.183402 9.274122 9.108669 9.022128 29 C 6.300292 11.252821 8.073989 8.381676 8.323722 30 C 4.995343 10.001201 6.874161 7.001873 6.960205 31 C 8.169614 13.489646 10.517249 10.531445 10.437391 32 H 8.280940 5.347730 5.182921 5.584500 6.052029 33 H 5.068597 5.662884 5.460778 2.690621 3.348769 34 H 4.728241 2.551809 4.517670 2.431147 1.979114 35 H 8.024676 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099953 2.197304 3.368007 3.642864 37 H 2.415970 9.137266 7.649908 5.191854 5.069032 38 H 4.378090 10.835378 8.786185 7.124110 7.015237 39 H 6.728629 12.826718 10.440967 9.400148 9.280524 40 H 7.132650 11.610353 8.207751 9.011881 8.966822 41 H 4.947326 9.335853 5.936801 6.572643 6.563646 42 H 4.910453 6.217476 2.327217 3.293051 4.056673 43 H 3.949811 6.633474 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033137 0.000000 10 N 15.536845 14.285787 13.528002 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441607 12 C 1.316749 2.205241 1.344807 6.802110 14.340058 13 C 3.584632 2.423716 1.438460 4.693080 12.121877 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248752 3.177074 2.852587 4.620138 12.010651 16 C 4.125923 3.704903 3.434647 5.553265 12.861418 17 C 4.734511 4.266386 4.385354 6.594228 13.649169 18 C 5.438494 4.452883 4.868293 6.833476 13.621780 19 C 5.489444 3.987368 4.445072 6.121521 12.858655 20 C 4.917708 3.302699 3.456260 5.022380 12.071724 21 C 5.696989 4.538540 3.751297 2.372850 9.903988 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750712 24 C 8.864423 7.984164 7.019269 1.337936 6.840372 25 C 10.282853 9.281673 8.378389 2.432345 5.372534 26 C 11.299956 10.457689 9.470566 3.707680 4.818551 27 C 12.611917 11.669994 10.732541 4.845833 3.498983 28 C 12.994456 11.835212 11.021263 5.045667 2.586899 29 C 12.127144 10.815410 10.104214 4.203850 3.501967 30 C 10.759376 9.499828 8.756138 2.822590 4.820111 31 C 14.395909 13.181444 12.400900 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313437 33 H 2.145351 3.227097 2.126999 6.630349 14.087229 34 H 3.973786 4.108389 3.581972 5.760329 13.091455 35 H 6.242830 5.345089 5.871980 7.749690 14.279361 36 H 6.176487 4.662789 4.143225 2.547910 9.699691 37 H 9.225978 8.868193 7.698531 3.331277 7.686682 38 H 11.165201 10.529776 9.450563 4.062804 5.616180 39 H 13.422017 12.580598 11.592806 5.805942 3.478751 40 H 12.606883 11.147334 10.546473 4.840097 3.483368 41 H 10.142604 8.740615 8.105178 2.458455 5.637096 42 H 4.201337 2.488411 2.045891 4.770869 11.964195 43 H 4.002418 3.235544 2.078259 4.651188 11.922917 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966649 3.589696 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681713 3.823938 2.389019 18 C 4.824325 5.420014 5.066138 4.350311 2.790081 19 C 4.698574 5.305138 4.397916 3.841007 2.409882 20 C 4.253415 4.452872 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558661 3.596284 23 C 8.813088 7.231808 5.651255 4.719029 5.815515 24 C 8.981317 7.639057 5.702325 4.777898 5.732283 25 C 10.334507 9.063664 7.020491 6.142932 7.002076 26 C 11.461007 10.047418 8.136063 7.274068 8.207307 27 C 12.716317 11.365986 9.369626 8.529811 9.398744 28 C 12.955045 11.788190 9.628091 8.811058 9.549140 29 C 11.975867 10.968647 8.711504 7.909243 8.541219 30 C 10.638028 9.598369 7.372889 6.539486 7.214839 31 C 14.323208 13.195160 10.999326 10.203655 10.900701 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317130 3.999215 34 H 4.266343 3.489340 3.786313 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831383 5.200071 2.907423 2.184689 2.662630 37 H 9.656445 7.964417 6.560898 5.662737 6.774212 38 H 11.453035 9.893889 8.174726 7.318420 8.343827 39 H 13.594589 12.159152 10.247221 9.414888 10.327649 40 H 12.347310 11.495633 9.162495 8.401534 8.912027 41 H 9.913351 9.037568 6.737307 5.927984 6.480447 42 H 3.737488 3.331878 1.083380 2.173862 2.846963 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673031 4.970435 4.253570 2.981753 22 C 4.475791 5.647027 6.064287 5.460537 4.269865 23 C 6.406805 7.599118 8.193993 7.753771 6.631125 24 C 6.516886 7.602632 7.966545 7.359500 6.275648 25 C 7.817185 8.813715 9.057132 8.390310 7.384472 26 C 8.932689 9.965332 10.302346 9.705133 8.691418 27 C 10.153937 11.123623 11.369516 10.729148 9.772013 28 C 10.391223 11.259814 11.335122 10.601965 9.725826 29 C 9.455913 10.260503 10.221279 9.417129 8.582263 30 C 8.134835 8.996851 9.025958 8.239253 7.335585 31 C 11.748578 12.569069 12.582938 11.830871 11.007347 32 H 4.706572 4.813954 5.007571 4.962010 4.780690 33 H 4.037976 5.137484 6.063687 6.005123 5.065727 34 H 1.079162 2.124414 3.390734 3.862243 3.389825 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857248 4.845083 3.892706 2.680177 37 H 7.259836 8.457349 9.130679 8.761683 7.655360 38 H 8.973301 10.074142 10.549241 10.039872 8.983862 39 H 11.031505 12.025105 12.331259 11.733326 10.765465 40 H 9.872056 10.579124 10.399861 9.532362 8.788155 41 H 7.472520 8.266569 8.182496 7.322501 6.456856 42 H 4.063706 5.012010 5.101029 4.183376 2.937908 43 H 4.395573 5.620640 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719848 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202868 4.253500 2.785636 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092270 4.153500 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491697 7.731853 9.827943 9.944956 11.274136 33 H 4.645835 5.319030 6.721278 7.304543 8.753983 34 H 3.869497 4.581446 6.217319 6.556876 7.921774 35 H 5.999230 7.050550 9.126269 8.866195 9.894426 36 H 1.080597 2.085192 4.450153 3.861634 4.914792 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192242 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640085 3.394282 40 H 6.933624 6.173888 5.897974 4.612335 3.394990 41 H 4.460962 3.762813 4.053946 2.659028 2.141221 42 H 2.691027 3.886511 6.089347 5.901558 7.094179 43 H 2.826470 3.561693 5.291476 5.482143 6.803188 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434495 13.670145 13.854998 12.829421 11.508829 33 H 9.625372 10.974691 11.514451 10.804053 9.431875 34 H 8.922475 10.199195 10.576863 9.754739 8.413745 35 H 11.135132 12.155765 12.068028 10.938084 9.798277 36 H 6.238319 7.306447 7.293367 6.203425 4.908001 37 H 2.876397 4.206576 5.251153 5.289075 4.302197 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292286 9.440327 9.551287 8.536402 7.252272 43 H 7.806085 9.058917 9.422069 8.615459 7.289876 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933986 4.153353 0.000000 34 H 11.961160 4.989874 3.570840 0.000000 35 H 13.271849 5.609245 7.027142 4.251742 0.000000 36 H 8.608656 6.637567 5.409976 4.506866 5.821174 37 H 6.581520 10.688773 7.349303 6.961832 10.046832 38 H 4.567918 12.460969 9.366745 8.833853 11.410882 39 H 2.664446 14.569351 11.702445 11.008866 13.118437 40 H 2.667201 13.146640 11.418668 10.270996 11.058519 41 H 4.585073 10.736519 8.980976 7.865102 8.942072 42 H 10.873263 4.576695 3.828176 4.524067 6.135250 43 H 10.797528 5.146774 2.781331 4.432925 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590574 2.205558 0.000000 39 H 8.304421 4.648919 2.447808 0.000000 40 H 6.525622 6.310321 4.944784 4.290253 0.000000 41 H 4.099296 4.782056 4.286275 4.943659 2.474105 42 H 2.673875 7.060797 8.459097 10.369258 8.874969 43 H 3.380085 6.114648 7.755296 9.875827 9.147320 41 42 43 41 H 0.000000 42 H 6.515699 0.000000 43 H 6.775996 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9050692390 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 = 2822.8698515675 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000025 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1691 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 998. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2962 851. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000562 -0.000000120 -0.000000350 2 9 -0.000001626 0.000001464 0.000000662 3 9 0.000000234 -0.000000055 0.000000038 4 8 -0.000001086 0.000000008 -0.000000356 5 1 -0.000001149 0.000000345 -0.000000133 6 7 -0.000002124 -0.000000229 -0.000000896 7 7 -0.000001002 -0.000000337 -0.000000697 8 7 -0.000001198 -0.000000460 -0.000000779 9 7 0.000000491 -0.000000146 0.000000046 10 7 0.000003100 -0.000000315 0.000000859 11 6 -0.000001504 -0.000000210 -0.000000776 12 6 -0.000001563 -0.000000389 -0.000000897 13 6 -0.000000650 -0.000000522 -0.000000671 14 6 -0.000000581 -0.000000105 -0.000000239 15 6 -0.000000641 0.000000410 0.000000075 16 6 -0.000001144 0.000000731 0.000000209 17 6 -0.000001163 0.000001039 0.000000502 18 6 -0.000000674 0.000001128 0.000000689 19 6 -0.000000194 0.000000705 0.000000574 20 6 -0.000000197 0.000000391 0.000000233 21 6 -0.000000016 -0.000000133 -0.000000133 22 6 0.000000135 -0.000000098 -0.000000065 23 6 0.000000032 -0.000000163 -0.000000122 24 6 0.000000580 -0.000000182 0.000000066 25 6 0.000001107 -0.000000202 0.000000228 26 6 0.000001112 -0.000000267 0.000000179 27 6 0.000001638 -0.000000284 0.000000342 28 6 0.000002143 -0.000000266 0.000000548 29 6 0.000002130 -0.000000212 0.000000600 30 6 0.000001611 -0.000000171 0.000000446 31 6 0.000002678 -0.000000296 0.000000708 32 1 -0.000001667 -0.000000160 -0.000000743 33 1 -0.000001856 -0.000000398 -0.000001003 34 1 -0.000001494 0.000000747 0.000000094 35 1 -0.000000734 0.000001426 0.000000951 36 1 0.000000355 -0.000000116 0.000000016 37 1 -0.000000117 -0.000000191 -0.000000199 38 1 0.000000724 -0.000000301 0.000000005 39 1 0.000001636 -0.000000344 0.000000298 40 1 0.000002526 -0.000000180 0.000000765 41 1 0.000001597 -0.000000129 0.000000472 42 1 -0.000000222 -0.000000625 -0.000000623 43 1 -0.000000665 -0.000000790 -0.000000923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003100 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000020 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= -1.50D-11 DEPred=-3.04D-12 R= 4.94D+00 Trust test= 4.94D+00 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-5.97305240D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 -0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 -0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 -0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 -0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 -0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 -0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 -0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29197 D8 0.00376 -0.00000 0.00000 -0.00000 -0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 0.00000 0.00000 0.00000 0.00000 -0.01234 D11 3.13179 0.00000 0.00000 0.00000 0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 0.00000 0.00000 0.00000 0.00000 -0.12026 D20 1.74902 0.00000 0.00000 0.00000 0.00000 1.74902 D21 -0.35856 0.00000 0.00000 0.00000 0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 0.00000 0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 -0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 0.00000 0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 0.00000 0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97013 0.00000 0.00000 -0.00000 -0.00000 -1.97014 D48 1.19028 0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21915 0.00000 0.00000 -0.00000 -0.00000 2.21915 D50 -0.90362 0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D54 3.04243 0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00153 0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 -0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 0.00000 0.00000 0.06371 D62 -3.13765 0.00000 0.00000 0.00000 0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 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-3.06293 0.00000 0.00000 0.00003 0.00003 -3.06290 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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=-2.594114D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233475 5.334818 7.763215 2 9 0 -0.209880 7.357459 1.458845 3 9 0 3.035391 10.100013 4.839443 4 8 0 2.786677 5.893094 5.091417 5 1 0 1.841216 5.708169 5.039601 6 7 0 4.846987 6.242489 1.499959 7 7 0 4.806163 8.242549 2.548195 8 7 0 4.711675 7.233160 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159768 9.190522 15.909507 11 6 0 4.889052 7.595865 1.403998 12 6 0 4.725130 6.052919 2.797280 13 6 0 4.466992 7.506989 4.832559 14 6 0 2.978496 7.285976 5.179772 15 6 0 2.077013 8.054426 4.163792 16 6 0 1.283489 7.344927 3.263291 17 6 0 0.549886 8.050021 2.326600 18 6 0 0.525046 9.443460 2.307307 19 6 0 1.348618 10.127437 3.174047 20 6 0 2.124191 9.440049 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252296 7.097362 7.625952 23 6 0 1.777283 5.495467 9.377437 24 6 0 1.657974 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068384 6.441364 12.147565 27 6 0 0.700299 6.918351 13.391491 28 6 0 0.530013 8.292024 13.583792 29 6 0 0.732262 9.179787 12.523072 30 6 0 1.099802 8.692673 11.283591 31 6 0 0.149370 8.788415 14.867563 32 1 0 4.989783 8.118157 0.467343 33 1 0 4.646973 5.111125 3.311737 34 1 0 1.269194 6.266403 3.229061 35 1 0 -0.182934 9.937132 1.649700 36 1 0 2.643803 8.886338 6.628800 37 1 0 1.608239 4.622606 9.985544 38 1 0 1.201735 5.377083 12.017788 39 1 0 0.545691 6.235931 14.214092 40 1 0 0.599908 10.240733 12.676273 41 1 0 1.258074 9.368508 10.456535 42 1 0 4.749550 8.536199 5.018570 43 1 0 5.061616 6.838371 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784997 4.931459 4.221790 0.000000 5 H 2.776928 4.443981 4.555700 0.964768 0.000000 6 N 6.847094 5.178490 5.414289 4.155181 4.674315 7 N 6.501542 5.208719 3.440293 4.008272 4.628293 8 N 5.331053 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620943 4.733369 4.191210 4.231711 10 N 9.325027 14.566546 11.557791 11.686986 11.588165 11 C 7.252865 5.104797 4.637789 4.573452 5.105909 12 C 5.602189 5.277078 4.837831 3.007692 3.669307 13 C 4.277344 5.768660 2.961975 2.344169 3.189564 14 C 3.322085 4.900627 2.835113 1.408801 1.950006 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478975 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811459 19 C 6.694224 3.611595 2.370548 4.865592 4.822124 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645538 4.170586 2.856518 2.964466 23 C 1.685121 8.373765 6.586203 4.421194 4.343519 24 C 2.555758 8.514425 6.054426 4.884879 4.846670 25 C 3.984066 9.734893 7.056298 6.340605 6.278204 26 C 4.669519 10.803792 8.406157 7.283019 7.187350 27 C 6.044476 11.975361 9.418766 8.619475 8.515885 28 C 6.747293 12.183398 9.274124 9.108668 9.022126 29 C 6.300291 11.252805 8.073994 8.381675 8.323716 30 C 4.995342 10.001185 6.874166 7.001872 6.960199 31 C 8.169614 13.489641 10.517253 10.531444 10.437389 32 H 8.280939 5.347732 5.182920 5.584500 6.052029 33 H 5.068596 5.662883 5.460776 2.690620 3.348768 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024674 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137262 7.649908 5.191853 5.069031 38 H 4.378089 10.835396 8.786182 7.124109 7.015244 39 H 6.728628 12.826732 10.440967 9.400147 9.280529 40 H 7.132649 11.610328 8.207758 9.011880 8.966814 41 H 4.947326 9.335825 5.936808 6.572642 6.563636 42 H 4.910453 6.217476 2.327216 3.293051 4.056673 43 H 3.949812 6.633475 3.888323 2.489756 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184110 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205242 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693080 12.121880 14 C 4.256894 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177075 2.852587 4.620137 12.010650 16 C 4.125922 3.704905 3.434647 5.553263 12.861415 17 C 4.734510 4.266388 4.385355 6.594226 13.649166 18 C 5.438493 4.452884 4.868293 6.833474 13.621777 19 C 5.489443 3.987368 4.445072 6.121520 12.858654 20 C 4.917707 3.302699 3.456259 5.022379 12.071725 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855351 1.337537 8.877874 23 C 8.487391 7.959845 6.845617 2.299155 7.750711 24 C 8.864422 7.984163 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378389 2.432346 5.372533 26 C 11.299952 10.457684 9.470560 3.707680 4.818551 27 C 12.611913 11.669990 10.732537 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127148 10.815417 10.104221 4.203852 3.501967 30 C 10.759380 9.499834 8.756145 2.822591 4.820111 31 C 14.395909 13.181446 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973785 4.108391 3.581973 5.760327 13.091452 35 H 6.242830 5.345091 5.871980 7.749687 14.279358 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225978 8.868194 7.698531 3.331277 7.686679 38 H 11.165193 10.529767 9.450551 4.062802 5.616180 39 H 13.422011 12.580592 11.592799 5.805941 3.478751 40 H 12.606889 11.147344 10.546484 4.840098 3.483368 41 H 10.142611 8.740627 8.105191 2.458457 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922920 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652163 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813087 7.231807 5.651255 4.719029 5.815514 24 C 8.981317 7.639056 5.702325 4.777897 5.732282 25 C 10.334507 9.063664 7.020492 6.142932 7.002076 26 C 11.461004 10.047413 8.136056 7.274066 8.207310 27 C 12.716314 11.365982 9.369621 8.529810 9.398746 28 C 12.955046 11.788191 9.628092 8.811059 9.549139 29 C 11.975872 10.968652 8.711513 7.909244 8.541215 30 C 10.638033 9.598374 7.372898 6.539487 7.214834 31 C 14.323210 13.195160 10.999328 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141975 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662629 37 H 9.656445 7.964417 6.560899 5.662737 6.774211 38 H 11.453027 9.893879 8.174713 7.318416 8.343832 39 H 13.594584 12.159145 10.247213 9.414886 10.327653 40 H 12.347318 11.495641 9.162508 8.401536 8.912021 41 H 9.913359 9.037577 6.737323 5.927987 6.480439 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475790 5.647026 6.064286 5.460536 4.269865 23 C 6.406803 7.599116 8.193991 7.753771 6.631125 24 C 6.516884 7.602630 7.966544 7.359499 6.275648 25 C 7.817183 8.813713 9.057131 8.390309 7.384472 26 C 8.932694 9.965339 10.302353 9.705138 8.691421 27 C 10.153941 11.123629 11.369522 10.729153 9.772015 28 C 10.391220 11.259810 11.335120 10.601964 9.725827 29 C 9.455903 10.260491 10.221268 9.417123 8.582261 30 C 8.134825 8.996838 9.025946 8.239246 7.335582 31 C 11.748575 12.569065 12.582935 11.830871 11.007347 32 H 4.706573 4.813956 5.007571 4.962009 4.780690 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457346 9.130677 8.761681 7.655360 38 H 8.973311 10.074157 10.549255 10.039881 8.983866 39 H 11.031513 12.025116 12.331270 11.733334 10.765469 40 H 9.872042 10.579105 10.399842 9.532351 8.788151 41 H 7.472502 8.266546 8.182474 7.322487 6.456850 42 H 4.063707 5.012010 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454688 5.534327 4.955936 3.747019 2.414340 30 C 5.092273 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491696 7.731853 9.827942 9.944955 11.274136 33 H 4.645834 5.319029 6.721277 7.304542 8.753983 34 H 3.869497 4.581445 6.217317 6.556874 7.921771 35 H 5.999229 7.050548 9.126267 8.866192 9.894424 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192239 4.832314 2.704944 2.735572 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933627 6.173889 5.897972 4.612335 3.394989 41 H 4.460966 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901558 7.094181 43 H 2.826470 3.561693 5.291476 5.482143 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434492 13.670143 13.854999 12.829425 11.508833 33 H 9.625367 10.974686 11.514451 10.804058 9.431880 34 H 8.922480 10.199199 10.576860 9.754729 8.413734 35 H 11.135141 12.155772 12.068025 10.938069 9.798262 36 H 6.238318 7.306447 7.293368 6.203429 4.908005 37 H 2.876397 4.206575 5.251151 5.289072 4.302194 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292279 9.440321 9.551290 8.536413 7.252284 43 H 7.806076 9.058910 9.422072 8.615471 7.289889 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933986 4.153353 0.000000 34 H 11.961157 4.989876 3.570839 0.000000 35 H 13.271845 5.609246 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821173 37 H 6.581518 10.688773 7.349303 6.961830 10.046829 38 H 4.567918 12.460962 9.366735 8.833864 11.410898 39 H 2.664446 14.569346 11.702438 11.008874 13.118450 40 H 2.667201 13.146647 11.418676 10.270982 11.058496 41 H 4.585073 10.736526 8.980985 7.865085 8.942046 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590570 2.205560 0.000000 39 H 8.304420 4.648919 2.447808 0.000000 40 H 6.525628 6.310317 4.944784 4.290253 0.000000 41 H 4.099303 4.782053 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459081 10.369247 8.874986 43 H 3.380085 6.114649 7.755277 9.875814 9.147339 41 42 43 41 H 0.000000 42 H 6.515720 0.000000 43 H 6.776019 1.779838 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): 0.3357451 0.0584791 0.0557241 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 2822.9051911618 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 = 2822.8699734879 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3432 1155. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3189 992. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000462 -0.000000146 -0.000000240 2 9 -0.000001632 0.000001451 0.000000646 3 9 0.000000272 -0.000000018 0.000000083 4 8 -0.000001094 0.000000015 -0.000000401 5 1 -0.000001170 0.000000322 -0.000000144 6 7 -0.000001887 -0.000000261 -0.000000948 7 7 -0.000001040 -0.000000367 -0.000000669 8 7 -0.000001020 -0.000000406 -0.000000745 9 7 0.000000633 -0.000000146 0.000000095 10 7 0.000003108 -0.000000314 0.000000856 11 6 -0.000001633 -0.000000255 -0.000000768 12 6 -0.000001802 -0.000000335 -0.000000960 13 6 -0.000000628 -0.000000513 -0.000000678 14 6 -0.000000571 -0.000000037 -0.000000276 15 6 -0.000000625 0.000000332 0.000000094 16 6 -0.000001103 0.000000744 0.000000235 17 6 -0.000001160 0.000001131 0.000000513 18 6 -0.000000708 0.000001079 0.000000705 19 6 -0.000000241 0.000000756 0.000000505 20 6 -0.000000210 0.000000310 0.000000226 21 6 -0.000000064 -0.000000090 -0.000000100 22 6 -0.000000047 -0.000000111 -0.000000078 23 6 -0.000000016 -0.000000170 -0.000000170 24 6 0.000000551 -0.000000174 0.000000048 25 6 0.000001094 -0.000000212 0.000000219 26 6 0.000001114 -0.000000271 0.000000162 27 6 0.000001616 -0.000000302 0.000000336 28 6 0.000002138 -0.000000261 0.000000559 29 6 0.000002140 -0.000000193 0.000000603 30 6 0.000001624 -0.000000179 0.000000428 31 6 0.000002670 -0.000000289 0.000000730 32 1 -0.000001660 -0.000000167 -0.000000743 33 1 -0.000001849 -0.000000391 -0.000001010 34 1 -0.000001495 0.000000741 0.000000096 35 1 -0.000000708 0.000001413 0.000000958 36 1 0.000000357 -0.000000131 0.000000023 37 1 -0.000000109 -0.000000186 -0.000000203 38 1 0.000000715 -0.000000297 0.000000008 39 1 0.000001631 -0.000000345 0.000000298 40 1 0.000002538 -0.000000173 0.000000770 41 1 0.000001616 -0.000000125 0.000000475 42 1 -0.000000223 -0.000000638 -0.000000625 43 1 -0.000000664 -0.000000790 -0.000000913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003108 RMS 0.000000888 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 0.000000017 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= 6.82D-12 DEPred=-2.59D-12 R=-2.63D+00 Trust test=-2.63D+00 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-4.73796613D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 -0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 -0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 -0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 -0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 -0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 -0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23218 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 -0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10600 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 -0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29197 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 -0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02373 0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 -0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 -0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 -0.00000 0.00000 -0.00000 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-0.00000 -3.13765 D63 -3.10149 0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 -0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07504 -0.00000 0.00000 -0.00003 -0.00003 -3.07507 D80 0.06710 -0.00000 0.00000 -0.00003 -0.00003 0.06707 D81 0.07815 -0.00000 0.00000 -0.00003 -0.00003 0.07812 D82 -3.06290 -0.00000 0.00000 -0.00003 -0.00003 -3.06293 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D97 3.13875 -0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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=-2.462388D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233484 5.334818 7.763217 2 9 0 -0.209880 7.357445 1.458845 3 9 0 3.035380 10.100014 4.839442 4 8 0 2.786682 5.893094 5.091417 5 1 0 1.841223 5.708166 5.039602 6 7 0 4.846993 6.242495 1.499959 7 7 0 4.806158 8.242557 2.548194 8 7 0 4.711675 7.233167 3.441762 9 7 0 1.918373 7.707936 8.768187 10 7 0 -0.159767 9.190524 15.909506 11 6 0 4.889050 7.595872 1.403998 12 6 0 4.725135 6.052926 2.797280 13 6 0 4.466992 7.506996 4.832558 14 6 0 2.978496 7.285977 5.179772 15 6 0 2.077010 8.054423 4.163792 16 6 0 1.283489 7.344920 3.263290 17 6 0 0.549883 8.050011 2.326599 18 6 0 0.525038 9.443450 2.307305 19 6 0 1.348607 10.127431 3.174045 20 6 0 2.124182 9.440046 4.058438 21 6 0 2.626814 7.812877 6.505994 22 6 0 2.252297 7.097362 7.625953 23 6 0 1.777289 5.495467 9.377439 24 6 0 1.657976 6.836584 9.749518 25 6 0 1.270650 7.320232 11.080425 26 6 0 1.068354 6.441361 12.147558 27 6 0 0.700269 6.918349 13.391483 28 6 0 0.530014 8.292025 13.583791 29 6 0 0.732293 9.179790 12.523079 30 6 0 1.099833 8.692675 11.283598 31 6 0 0.149370 8.788417 14.867562 32 1 0 4.989779 8.118164 0.467342 33 1 0 4.646983 5.111132 3.311738 34 1 0 1.269199 6.266396 3.229062 35 1 0 -0.182944 9.937118 1.649698 36 1 0 2.643797 8.886339 6.628800 37 1 0 1.608251 4.622605 9.985546 38 1 0 1.201679 5.377078 12.017775 39 1 0 0.545637 6.235927 14.214079 40 1 0 0.599963 10.240738 12.676286 41 1 0 1.258128 9.368511 10.456549 42 1 0 4.749545 8.536207 5.018569 43 1 0 5.061619 6.838381 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057348 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776930 4.443981 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414290 4.155181 4.674316 7 N 6.501543 5.208718 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620944 4.733368 4.191211 4.231711 10 N 9.325028 14.566548 11.557788 11.686987 11.588167 11 C 7.252866 5.104796 4.637790 4.573452 5.105909 12 C 5.602190 5.277078 4.837832 3.007692 3.669307 13 C 4.277345 5.768660 2.961976 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514045 3.610039 2.357841 2.456719 2.515465 16 C 5.019197 2.342292 3.625453 2.776587 2.478975 17 C 6.305838 1.345320 4.085901 4.159300 3.809485 18 C 7.040356 2.368841 3.625549 5.046914 4.811459 19 C 6.694225 3.611595 2.370548 4.865592 4.822124 20 C 5.530844 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645539 4.170585 2.856519 2.964466 23 C 1.685121 8.373765 6.586203 4.421195 4.343519 24 C 2.555758 8.514425 6.054425 4.884880 4.846670 25 C 3.984066 9.734893 7.056297 6.340606 6.278204 26 C 4.669519 10.803781 8.406158 7.283019 7.187346 27 C 6.044477 11.975351 9.418766 8.619476 8.515882 28 C 6.747294 12.183399 9.274122 9.108669 9.022127 29 C 6.300292 11.252818 8.073989 8.381676 8.323721 30 C 4.995343 10.001198 6.874162 7.001873 6.960204 31 C 8.169614 13.489642 10.517250 10.531445 10.437391 32 H 8.280940 5.347731 5.182920 5.584500 6.052029 33 H 5.068597 5.662884 5.460777 2.690621 3.348769 34 H 4.728240 2.551809 4.517670 2.431148 1.979113 35 H 8.024675 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099953 2.197304 3.368007 3.642864 37 H 2.415970 9.137263 7.649908 5.191853 5.069032 38 H 4.378090 10.835375 8.786185 7.124110 7.015236 39 H 6.728629 12.826715 10.440968 9.400148 9.280523 40 H 7.132650 11.610350 8.207752 9.011881 8.966822 41 H 4.947326 9.335851 5.936801 6.572643 6.563646 42 H 4.910453 6.217476 2.327217 3.293051 4.056673 43 H 3.949812 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033137 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340058 13 C 3.584632 2.423716 1.438460 4.693080 12.121878 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248752 3.177074 2.852587 4.620138 12.010650 16 C 4.125922 3.704904 3.434647 5.553264 12.861416 17 C 4.734511 4.266387 4.385355 6.594227 13.649166 18 C 5.438493 4.452883 4.868293 6.833475 13.621777 19 C 5.489444 3.987368 4.445072 6.121520 12.858653 20 C 4.917707 3.302698 3.456259 5.022379 12.071723 21 C 5.696989 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378389 2.432345 5.372534 26 C 11.299957 10.457689 9.470567 3.707680 4.818551 27 C 12.611917 11.669994 10.732542 4.845833 3.498983 28 C 12.994456 11.835213 11.021263 5.045667 2.586899 29 C 12.127144 10.815411 10.104215 4.203850 3.501967 30 C 10.759376 9.499828 8.756139 2.822590 4.820111 31 C 14.395909 13.181444 12.400901 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313437 33 H 2.145351 3.227097 2.126999 6.630350 14.087230 34 H 3.973786 4.108390 3.581973 5.760327 13.091453 35 H 6.242830 5.345089 5.871980 7.749688 14.279358 36 H 6.176487 4.662789 4.143225 2.547910 9.699691 37 H 9.225979 8.868194 7.698532 3.331277 7.686682 38 H 11.165201 10.529777 9.450563 4.062804 5.616180 39 H 13.422017 12.580599 11.592807 5.805942 3.478751 40 H 12.606883 11.147334 10.546474 4.840097 3.483368 41 H 10.142604 8.740615 8.105179 2.458455 5.637096 42 H 4.201337 2.488411 2.045891 4.770869 11.964196 43 H 4.002418 3.235544 2.078259 4.651189 11.922919 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705582 3.552965 2.559184 1.394264 17 C 4.459350 4.652162 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558661 3.596283 23 C 8.813088 7.231808 5.651256 4.719029 5.815515 24 C 8.981317 7.639057 5.702325 4.777898 5.732282 25 C 10.334507 9.063665 7.020492 6.142932 7.002076 26 C 11.461008 10.047419 8.136064 7.274068 8.207306 27 C 12.716318 11.365987 9.369627 8.529811 9.398743 28 C 12.955045 11.788191 9.628092 8.811058 9.549139 29 C 11.975867 10.968648 8.711505 7.909243 8.541218 30 C 10.638028 9.598369 7.372890 6.539486 7.214838 31 C 14.323208 13.195160 10.999327 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317130 3.999215 34 H 4.266343 3.489341 3.786313 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662629 37 H 9.656445 7.964418 6.560899 5.662737 6.774211 38 H 11.453036 9.893889 8.174727 7.318420 8.343826 39 H 13.594590 12.159153 10.247223 9.414888 10.327648 40 H 12.347310 11.495633 9.162495 8.401534 8.912026 41 H 9.913351 9.037568 6.737307 5.927984 6.480446 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673031 4.970434 4.253570 2.981752 22 C 4.475790 5.647026 6.064286 5.460536 4.269865 23 C 6.406804 7.599116 8.193991 7.753770 6.631125 24 C 6.516885 7.602631 7.966544 7.359499 6.275647 25 C 7.817184 8.813713 9.057130 8.390308 7.384472 26 C 8.932688 9.965329 10.302344 9.705131 8.691417 27 C 10.153935 11.123621 11.369513 10.729147 9.772012 28 C 10.391221 11.259811 11.335120 10.601963 9.725825 29 C 9.455911 10.260501 10.221277 9.417128 8.582262 30 C 8.134833 8.996849 9.025956 8.239251 7.335584 31 C 11.748576 12.569066 12.582935 11.830869 11.007346 32 H 4.706572 4.813954 5.007571 4.962009 4.780689 33 H 4.037976 5.137483 6.063687 6.005123 5.065727 34 H 1.079162 2.124414 3.390734 3.862243 3.389825 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892706 2.680177 37 H 7.259834 8.457347 9.130678 8.761682 7.655360 38 H 8.973299 10.074140 10.549239 10.039870 8.983861 39 H 11.031503 12.025103 12.331256 11.733325 10.765464 40 H 9.872055 10.579122 10.399858 9.532360 8.788154 41 H 7.472518 8.266567 8.182494 7.322500 6.456855 42 H 4.063706 5.012010 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719848 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092270 4.153500 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319030 6.721278 7.304543 8.753984 34 H 3.869497 4.581445 6.217317 6.556875 7.921772 35 H 5.999229 7.050549 9.126268 8.866193 9.894424 36 H 1.080597 2.085192 4.450154 3.861634 4.914792 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192242 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640085 3.394282 40 H 6.933624 6.173888 5.897974 4.612335 3.394990 41 H 4.460962 3.762813 4.053946 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094180 43 H 2.826470 3.561693 5.291477 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434495 13.670145 13.854998 12.829420 11.508829 33 H 9.625373 10.974691 11.514452 10.804054 9.431876 34 H 8.922473 10.199193 10.576861 9.754737 8.413743 35 H 11.135130 12.155762 12.068025 10.938081 9.798275 36 H 6.238319 7.306447 7.293367 6.203426 4.908002 37 H 2.876397 4.206576 5.251153 5.289075 4.302197 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292287 9.440328 9.551288 8.536403 7.252273 43 H 7.806087 9.058919 9.422071 8.615461 7.289877 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961158 4.989875 3.570840 0.000000 35 H 13.271845 5.609245 7.027142 4.251742 0.000000 36 H 8.608656 6.637566 5.409976 4.506866 5.821173 37 H 6.581520 10.688773 7.349304 6.961831 10.046830 38 H 4.567918 12.460969 9.366746 8.833852 11.410879 39 H 2.664446 14.569351 11.702446 11.008864 13.118434 40 H 2.667201 13.146639 11.418669 10.270994 11.058516 41 H 4.585073 10.736519 8.980976 7.865101 8.942070 42 H 10.873265 4.576695 3.828176 4.524067 6.135250 43 H 10.797529 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590574 2.205558 0.000000 39 H 8.304421 4.648919 2.447808 0.000000 40 H 6.525622 6.310321 4.944784 4.290253 0.000000 41 H 4.099296 4.782056 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459098 10.369259 8.874970 43 H 3.380085 6.114649 7.755298 9.875829 9.147321 41 42 43 41 H 0.000000 42 H 6.515699 0.000000 43 H 6.775997 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051366383 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 = 2822.8699189655 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1676 173. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2364 1506. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 Conv=0.35D-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 -0.000000553 -0.000000122 -0.000000339 2 9 -0.000001629 0.000001461 0.000000658 3 9 0.000000232 -0.000000051 0.000000036 4 8 -0.000001084 0.000000005 -0.000000362 5 1 -0.000001149 0.000000344 -0.000000131 6 7 -0.000002091 -0.000000237 -0.000000908 7 7 -0.000001022 -0.000000343 -0.000000690 8 7 -0.000001163 -0.000000454 -0.000000775 9 7 0.000000526 -0.000000148 0.000000063 10 7 0.000003102 -0.000000313 0.000000862 11 6 -0.000001510 -0.000000220 -0.000000777 12 6 -0.000001600 -0.000000377 -0.000000905 13 6 -0.000000636 -0.000000521 -0.000000669 14 6 -0.000000582 -0.000000094 -0.000000244 15 6 -0.000000641 0.000000406 0.000000078 16 6 -0.000001142 0.000000730 0.000000209 17 6 -0.000001162 0.000001047 0.000000503 18 6 -0.000000680 0.000001124 0.000000690 19 6 -0.000000192 0.000000706 0.000000574 20 6 -0.000000197 0.000000391 0.000000233 21 6 -0.000000027 -0.000000125 -0.000000121 22 6 0.000000102 -0.000000101 -0.000000075 23 6 0.000000030 -0.000000160 -0.000000123 24 6 0.000000553 -0.000000180 0.000000061 25 6 0.000001108 -0.000000205 0.000000227 26 6 0.000001113 -0.000000265 0.000000175 27 6 0.000001637 -0.000000286 0.000000340 28 6 0.000002142 -0.000000263 0.000000546 29 6 0.000002127 -0.000000210 0.000000601 30 6 0.000001612 -0.000000173 0.000000446 31 6 0.000002677 -0.000000298 0.000000708 32 1 -0.000001665 -0.000000161 -0.000000744 33 1 -0.000001856 -0.000000395 -0.000001006 34 1 -0.000001494 0.000000747 0.000000093 35 1 -0.000000731 0.000001425 0.000000949 36 1 0.000000357 -0.000000122 0.000000018 37 1 -0.000000113 -0.000000191 -0.000000197 38 1 0.000000726 -0.000000300 0.000000006 39 1 0.000001637 -0.000000344 0.000000299 40 1 0.000002528 -0.000000181 0.000000766 41 1 0.000001599 -0.000000129 0.000000472 42 1 -0.000000223 -0.000000630 -0.000000623 43 1 -0.000000667 -0.000000789 -0.000000923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003102 RMS 0.000000888 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 0.000000015 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= 2.27D-12 DEPred=-2.46D-12 R=-9.23D-01 Trust test=-9.23D-01 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-3.84488682D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 -0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 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2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 -0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10600 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 -0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29197 D8 0.00376 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0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 0.00000 0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 0.00000 0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97014 0.00000 0.00000 -0.00000 -0.00000 -1.97014 D48 1.19028 0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21915 0.00000 0.00000 -0.00000 -0.00000 2.21914 D50 -0.90362 0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D54 3.04243 0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00153 0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 -0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 0.00000 0.00000 0.06371 D62 -3.13765 0.00000 0.00000 0.00000 0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 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-3.06293 0.00000 0.00000 0.00003 0.00003 -3.06290 D83 -3.13840 -0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.207563D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233475 5.334818 7.763215 2 9 0 -0.209880 7.357458 1.458845 3 9 0 3.035391 10.100013 4.839443 4 8 0 2.786677 5.893094 5.091417 5 1 0 1.841217 5.708169 5.039601 6 7 0 4.846988 6.242489 1.499958 7 7 0 4.806163 8.242550 2.548195 8 7 0 4.711675 7.233160 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159767 9.190522 15.909507 11 6 0 4.889052 7.595866 1.403998 12 6 0 4.725130 6.052920 2.797279 13 6 0 4.466993 7.506990 4.832559 14 6 0 2.978496 7.285976 5.179772 15 6 0 2.077013 8.054426 4.163792 16 6 0 1.283489 7.344927 3.263291 17 6 0 0.549886 8.050020 2.326600 18 6 0 0.525046 9.443460 2.307307 19 6 0 1.348618 10.127437 3.174047 20 6 0 2.124190 9.440049 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252296 7.097362 7.625952 23 6 0 1.777282 5.495467 9.377437 24 6 0 1.657973 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068382 6.441364 12.147564 27 6 0 0.700297 6.918351 13.391490 28 6 0 0.530013 8.292024 13.583792 29 6 0 0.732263 9.179788 12.523072 30 6 0 1.099804 8.692673 11.283591 31 6 0 0.149370 8.788415 14.867563 32 1 0 4.989783 8.118158 0.467343 33 1 0 4.646974 5.111125 3.311737 34 1 0 1.269195 6.266403 3.229061 35 1 0 -0.182935 9.937131 1.649701 36 1 0 2.643803 8.886338 6.628801 37 1 0 1.608239 4.622606 9.985544 38 1 0 1.201732 5.377083 12.017787 39 1 0 0.545689 6.235931 14.214092 40 1 0 0.599910 10.240733 12.676274 41 1 0 1.258076 9.368508 10.456536 42 1 0 4.749550 8.536200 5.018570 43 1 0 5.061617 6.838372 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784997 4.931459 4.221791 0.000000 5 H 2.776928 4.443980 4.555700 0.964768 0.000000 6 N 6.847094 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008272 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325027 14.566546 11.557791 11.686986 11.588166 11 C 7.252866 5.104797 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322085 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776588 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822124 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856518 2.964466 23 C 1.685121 8.373764 6.586203 4.421194 4.343519 24 C 2.555758 8.514424 6.054426 4.884879 4.846670 25 C 3.984066 9.734892 7.056298 6.340605 6.278204 26 C 4.669519 10.803791 8.406157 7.283019 7.187350 27 C 6.044476 11.975360 9.418766 8.619475 8.515885 28 C 6.747293 12.183397 9.274124 9.108668 9.022126 29 C 6.300291 11.252805 8.073994 8.381675 8.323717 30 C 4.995342 10.001185 6.874166 7.001872 6.960199 31 C 8.169614 13.489640 10.517252 10.531444 10.437390 32 H 8.280940 5.347732 5.182919 5.584500 6.052029 33 H 5.068596 5.662883 5.460776 2.690620 3.348768 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137262 7.649908 5.191853 5.069031 38 H 4.378089 10.835395 8.786183 7.124109 7.015244 39 H 6.728628 12.826731 10.440967 9.400147 9.280529 40 H 7.132649 11.610329 8.207758 9.011880 8.966814 41 H 4.947326 9.335826 5.936807 6.572642 6.563636 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205242 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256894 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177075 2.852587 4.620137 12.010650 16 C 4.125922 3.704905 3.434648 5.553263 12.861415 17 C 4.734511 4.266388 4.385355 6.594226 13.649165 18 C 5.438493 4.452884 4.868293 6.833474 13.621776 19 C 5.489443 3.987368 4.445072 6.121519 12.858654 20 C 4.917707 3.302699 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487391 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378389 2.432346 5.372533 26 C 11.299952 10.457685 9.470561 3.707680 4.818551 27 C 12.611913 11.669991 10.732537 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127148 10.815417 10.104220 4.203851 3.501967 30 C 10.759380 9.499834 8.756145 2.822591 4.820111 31 C 14.395909 13.181446 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973785 4.108391 3.581973 5.760326 13.091452 35 H 6.242830 5.345091 5.871980 7.749687 14.279357 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225978 8.868194 7.698532 3.331277 7.686679 38 H 11.165193 10.529767 9.450552 4.062802 5.616180 39 H 13.422012 12.580592 11.592799 5.805941 3.478751 40 H 12.606889 11.147344 10.546484 4.840098 3.483368 41 H 10.142611 8.740626 8.105190 2.458457 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922920 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652163 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506033 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231807 5.651255 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732282 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461004 10.047414 8.136057 7.274066 8.207309 27 C 12.716315 11.365982 9.369621 8.529810 9.398746 28 C 12.955046 11.788191 9.628092 8.811059 9.549139 29 C 11.975872 10.968652 8.711513 7.909244 8.541215 30 C 10.638033 9.598373 7.372898 6.539487 7.214834 31 C 14.323210 13.195161 10.999328 10.203655 10.900700 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964418 6.560899 5.662737 6.774210 38 H 11.453028 9.893880 8.174714 7.318417 8.343831 39 H 13.594584 12.159146 10.247213 9.414886 10.327652 40 H 12.347318 11.495641 9.162508 8.401536 8.912021 41 H 9.913359 9.037577 6.737322 5.927986 6.480439 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406803 7.599115 8.193991 7.753770 6.631124 24 C 6.516884 7.602630 7.966543 7.359498 6.275647 25 C 7.817183 8.813712 9.057130 8.390309 7.384472 26 C 8.932694 9.965338 10.302352 9.705137 8.691420 27 C 10.153940 11.123628 11.369521 10.729152 9.772015 28 C 10.391220 11.259810 11.335120 10.601964 9.725826 29 C 9.455903 10.260491 10.221268 9.417123 8.582261 30 C 8.134825 8.996838 9.025946 8.239245 7.335581 31 C 11.748575 12.569065 12.582935 11.830870 11.007347 32 H 4.706573 4.813956 5.007572 4.962009 4.780690 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457346 9.130677 8.761681 7.655359 38 H 8.973311 10.074156 10.549254 10.039880 8.983866 39 H 11.031512 12.025115 12.331269 11.733333 10.765469 40 H 9.872043 10.579106 10.399843 9.532351 8.788151 41 H 7.472503 8.266547 8.182474 7.322487 6.456850 42 H 4.063707 5.012011 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719847 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454688 5.534327 4.955936 3.747019 2.414340 30 C 5.092272 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491696 7.731853 9.827942 9.944955 11.274136 33 H 4.645834 5.319029 6.721277 7.304543 8.753983 34 H 3.869497 4.581444 6.217316 6.556874 7.921771 35 H 5.999229 7.050548 9.126267 8.866192 9.894423 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192239 4.832314 2.704944 2.735572 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933627 6.173889 5.897972 4.612335 3.394989 41 H 4.460966 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089347 5.901559 7.094181 43 H 2.826470 3.561694 5.291476 5.482144 6.803189 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434492 13.670143 13.854999 12.829425 11.508833 33 H 9.625368 10.974687 11.514451 10.804058 9.431880 34 H 8.922479 10.199198 10.576860 9.754729 8.413734 35 H 11.135139 12.155771 12.068024 10.938069 9.798262 36 H 6.238318 7.306447 7.293368 6.203429 4.908005 37 H 2.876397 4.206575 5.251151 5.289072 4.302194 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292279 9.440322 9.551290 8.536413 7.252284 43 H 7.806077 9.058910 9.422072 8.615471 7.289888 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961157 4.989876 3.570839 0.000000 35 H 13.271845 5.609247 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821173 37 H 6.581518 10.688773 7.349303 6.961830 10.046828 38 H 4.567918 12.460963 9.366736 8.833863 11.410897 39 H 2.664446 14.569346 11.702438 11.008873 13.118449 40 H 2.667201 13.146646 11.418676 10.270982 11.058496 41 H 4.585073 10.736526 8.980984 7.865085 8.942046 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590571 2.205560 0.000000 39 H 8.304420 4.648919 2.447808 0.000000 40 H 6.525628 6.310317 4.944784 4.290253 0.000000 41 H 4.099303 4.782053 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459082 10.369248 8.874986 43 H 3.380085 6.114649 7.755278 9.875815 9.147338 41 42 43 41 H 0.000000 42 H 6.515719 0.000000 43 H 6.776018 1.779838 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): 0.3357450 0.0584791 0.0557241 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 2822.9051846197 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 = 2822.8699669462 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 3070. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3432 1155. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3070. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2772 97. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000468 -0.000000138 -0.000000250 2 9 -0.000001634 0.000001449 0.000000646 3 9 0.000000268 -0.000000026 0.000000078 4 8 -0.000001091 0.000000018 -0.000000399 5 1 -0.000001172 0.000000324 -0.000000143 6 7 -0.000001913 -0.000000250 -0.000000942 7 7 -0.000001025 -0.000000363 -0.000000669 8 7 -0.000001057 -0.000000411 -0.000000758 9 7 0.000000606 -0.000000142 0.000000090 10 7 0.000003107 -0.000000316 0.000000853 11 6 -0.000001627 -0.000000254 -0.000000772 12 6 -0.000001765 -0.000000344 -0.000000941 13 6 -0.000000626 -0.000000513 -0.000000674 14 6 -0.000000587 -0.000000042 -0.000000280 15 6 -0.000000623 0.000000331 0.000000088 16 6 -0.000001105 0.000000743 0.000000235 17 6 -0.000001155 0.000001129 0.000000520 18 6 -0.000000706 0.000001084 0.000000699 19 6 -0.000000244 0.000000750 0.000000507 20 6 -0.000000203 0.000000316 0.000000232 21 6 -0.000000054 -0.000000092 -0.000000103 22 6 -0.000000018 -0.000000118 -0.000000079 23 6 -0.000000017 -0.000000175 -0.000000166 24 6 0.000000572 -0.000000174 0.000000051 25 6 0.000001095 -0.000000209 0.000000219 26 6 0.000001112 -0.000000273 0.000000169 27 6 0.000001617 -0.000000302 0.000000335 28 6 0.000002139 -0.000000263 0.000000559 29 6 0.000002141 -0.000000195 0.000000603 30 6 0.000001623 -0.000000176 0.000000429 31 6 0.000002670 -0.000000287 0.000000731 32 1 -0.000001661 -0.000000166 -0.000000742 33 1 -0.000001851 -0.000000393 -0.000001010 34 1 -0.000001494 0.000000742 0.000000097 35 1 -0.000000708 0.000001415 0.000000959 36 1 0.000000353 -0.000000128 0.000000022 37 1 -0.000000112 -0.000000185 -0.000000205 38 1 0.000000714 -0.000000296 0.000000008 39 1 0.000001631 -0.000000345 0.000000297 40 1 0.000002537 -0.000000172 0.000000770 41 1 0.000001615 -0.000000126 0.000000476 42 1 -0.000000223 -0.000000635 -0.000000625 43 1 -0.000000665 -0.000000792 -0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000000888 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 0.000000014 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= 2.73D-12 DEPred=-2.21D-12 R=-1.24D+00 Trust test=-1.24D+00 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-3.27261232D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 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 3.34100 0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 -0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 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2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 -0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29197 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 -0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 -0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 -0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 -0.00000 0.00000 -0.00000 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-3.13765 D63 -3.10149 0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10669 D73 -3.06735 -0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07504 -0.00000 0.00000 -0.00003 -0.00003 -3.07507 D80 0.06710 -0.00000 0.00000 -0.00003 -0.00003 0.06707 D81 0.07815 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-0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 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=-2.069275D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233484 5.334818 7.763217 2 9 0 -0.209880 7.357445 1.458846 3 9 0 3.035381 10.100014 4.839442 4 8 0 2.786683 5.893094 5.091417 5 1 0 1.841223 5.708166 5.039602 6 7 0 4.846992 6.242495 1.499958 7 7 0 4.806158 8.242556 2.548194 8 7 0 4.711676 7.233167 3.441761 9 7 0 1.918374 7.707936 8.768187 10 7 0 -0.159768 9.190524 15.909506 11 6 0 4.889049 7.595872 1.403997 12 6 0 4.725135 6.052926 2.797279 13 6 0 4.466992 7.506996 4.832558 14 6 0 2.978497 7.285977 5.179772 15 6 0 2.077011 8.054423 4.163792 16 6 0 1.283489 7.344920 3.263291 17 6 0 0.549883 8.050011 2.326600 18 6 0 0.525038 9.443450 2.307306 19 6 0 1.348607 10.127431 3.174046 20 6 0 2.124183 9.440046 4.058439 21 6 0 2.626815 7.812877 6.505994 22 6 0 2.252298 7.097362 7.625953 23 6 0 1.777289 5.495467 9.377439 24 6 0 1.657976 6.836584 9.749518 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068354 6.441362 12.147558 27 6 0 0.700269 6.918350 13.391483 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732292 9.179790 12.523079 30 6 0 1.099833 8.692675 11.283598 31 6 0 0.149369 8.788417 14.867562 32 1 0 4.989778 8.118164 0.467342 33 1 0 4.646983 5.111132 3.311738 34 1 0 1.269199 6.266396 3.229062 35 1 0 -0.182945 9.937118 1.649700 36 1 0 2.643798 8.886339 6.628800 37 1 0 1.608251 4.622605 9.985546 38 1 0 1.201680 5.377078 12.017775 39 1 0 0.545637 6.235928 14.214079 40 1 0 0.599962 10.240738 12.676286 41 1 0 1.258127 9.368511 10.456548 42 1 0 4.749546 8.536207 5.018569 43 1 0 5.061619 6.838380 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057347 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443981 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674316 7 N 6.501543 5.208718 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620943 4.733368 4.191211 4.231711 10 N 9.325028 14.566546 11.557788 11.686987 11.588166 11 C 7.252866 5.104796 4.637789 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019197 2.342292 3.625453 2.776587 2.478974 17 C 6.305838 1.345320 4.085901 4.159300 3.809485 18 C 7.040356 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822124 20 C 5.530844 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645538 4.170585 2.856519 2.964466 23 C 1.685121 8.373764 6.586203 4.421195 4.343519 24 C 2.555758 8.514424 6.054425 4.884880 4.846670 25 C 3.984066 9.734892 7.056297 6.340606 6.278204 26 C 4.669519 10.803779 8.406158 7.283019 7.187346 27 C 6.044477 11.975350 9.418766 8.619476 8.515882 28 C 6.747294 12.183398 9.274122 9.108669 9.022127 29 C 6.300292 11.252816 8.073989 8.381676 8.323721 30 C 4.995343 10.001197 6.874162 7.001873 6.960204 31 C 8.169614 13.489641 10.517250 10.531445 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068598 5.662884 5.460777 2.690621 3.348769 34 H 4.728239 2.551809 4.517670 2.431148 1.979113 35 H 8.024674 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099953 2.197305 3.368007 3.642864 37 H 2.415970 9.137262 7.649908 5.191853 5.069031 38 H 4.378090 10.835375 8.786185 7.124110 7.015236 39 H 6.728629 12.826713 10.440968 9.400148 9.280523 40 H 7.132650 11.610348 8.207752 9.011881 8.966821 41 H 4.947326 9.335849 5.936801 6.572643 6.563645 42 H 4.910453 6.217476 2.327217 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033137 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434647 5.553263 12.861415 17 C 4.734511 4.266387 4.385355 6.594226 13.649165 18 C 5.438493 4.452883 4.868293 6.833474 13.621775 19 C 5.489443 3.987368 4.445072 6.121519 12.858652 20 C 4.917707 3.302698 3.456259 5.022379 12.071723 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378389 2.432345 5.372534 26 C 11.299957 10.457689 9.470567 3.707680 4.818551 27 C 12.611917 11.669994 10.732542 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127145 10.815411 10.104215 4.203850 3.501967 30 C 10.759377 9.499828 8.756139 2.822590 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313437 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108390 3.581973 5.760327 13.091452 35 H 6.242830 5.345090 5.871980 7.749687 14.279356 36 H 6.176486 4.662789 4.143224 2.547910 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686682 38 H 11.165201 10.529777 9.450564 4.062804 5.616180 39 H 13.422018 12.580599 11.592808 5.805942 3.478751 40 H 12.606883 11.147334 10.546474 4.840097 3.483368 41 H 10.142604 8.740616 8.105179 2.458455 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651190 11.922920 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705582 3.552965 2.559184 1.394264 17 C 4.459350 4.652162 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702326 4.777898 5.732282 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461008 10.047419 8.136064 7.274068 8.207306 27 C 12.716318 11.365987 9.369627 8.529811 9.398743 28 C 12.955046 11.788191 9.628092 8.811058 9.549138 29 C 11.975867 10.968648 8.711506 7.909243 8.541217 30 C 10.638028 9.598369 7.372890 6.539486 7.214837 31 C 14.323209 13.195161 10.999328 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317130 3.999215 34 H 4.266343 3.489341 3.786313 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662629 37 H 9.656445 7.964418 6.560899 5.662737 6.774211 38 H 11.453036 9.893890 8.174727 7.318420 8.343826 39 H 13.594590 12.159153 10.247223 9.414888 10.327647 40 H 12.347310 11.495634 9.162496 8.401534 8.912025 41 H 9.913351 9.037569 6.737308 5.927984 6.480446 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475790 5.647026 6.064286 5.460536 4.269865 23 C 6.406803 7.599115 8.193991 7.753770 6.631124 24 C 6.516884 7.602630 7.966543 7.359498 6.275647 25 C 7.817183 8.813712 9.057129 8.390308 7.384471 26 C 8.932687 9.965329 10.302343 9.705131 8.691417 27 C 10.153934 11.123620 11.369513 10.729146 9.772011 28 C 10.391220 11.259810 11.335119 10.601963 9.725825 29 C 9.455910 10.260499 10.221275 9.417127 8.582262 30 C 8.134832 8.996848 9.025955 8.239251 7.335583 31 C 11.748575 12.569064 12.582934 11.830869 11.007346 32 H 4.706572 4.813954 5.007570 4.962008 4.780689 33 H 4.037976 5.137483 6.063686 6.005123 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457346 9.130677 8.761681 7.655359 38 H 8.973299 10.074139 10.549238 10.039870 8.983861 39 H 11.031502 12.025102 12.331255 11.733324 10.765464 40 H 9.872053 10.579120 10.399857 9.532359 8.788154 41 H 7.472517 8.266566 8.182492 7.322499 6.456855 42 H 4.063706 5.012010 5.101029 4.183376 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719848 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092270 4.153500 3.783455 2.471842 1.397876 31 C 8.775263 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753984 34 H 3.869497 4.581445 6.217317 6.556874 7.921771 35 H 5.999229 7.050548 9.126267 8.866192 9.894423 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192242 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640085 3.394282 40 H 6.933624 6.173888 5.897974 4.612335 3.394990 41 H 4.460962 3.762813 4.053946 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434495 13.670145 13.854998 12.829420 11.508829 33 H 9.625373 10.974692 11.514452 10.804054 9.431876 34 H 8.922472 10.199192 10.576861 9.754736 8.413742 35 H 11.135129 12.155760 12.068023 10.938079 9.798273 36 H 6.238319 7.306447 7.293367 6.203426 4.908002 37 H 2.876397 4.206576 5.251153 5.289075 4.302197 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292287 9.440328 9.551288 8.536404 7.252274 43 H 7.806088 9.058919 9.422072 8.615462 7.289878 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961157 4.989875 3.570840 0.000000 35 H 13.271844 5.609245 7.027141 4.251742 0.000000 36 H 8.608656 6.637566 5.409976 4.506865 5.821173 37 H 6.581520 10.688773 7.349304 6.961830 10.046829 38 H 4.567918 12.460969 9.366746 8.833851 11.410878 39 H 2.664446 14.569351 11.702446 11.008863 13.118433 40 H 2.667201 13.146639 11.418669 10.270993 11.058514 41 H 4.585073 10.736519 8.980977 7.865100 8.942068 42 H 10.873265 4.576695 3.828176 4.524068 6.135250 43 H 10.797530 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590574 2.205558 0.000000 39 H 8.304421 4.648919 2.447808 0.000000 40 H 6.525623 6.310321 4.944784 4.290253 0.000000 41 H 4.099296 4.782056 4.286275 4.943659 2.474105 42 H 2.673875 7.060798 8.459098 10.369259 8.874970 43 H 3.380085 6.114650 7.755298 9.875830 9.147322 41 42 43 41 H 0.000000 42 H 6.515700 0.000000 43 H 6.775998 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051686186 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 = 2822.8699509452 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000024 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2482. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3333 237. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2482. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2962 851. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000547 -0.000000124 -0.000000331 2 9 -0.000001630 0.000001460 0.000000656 3 9 0.000000231 -0.000000049 0.000000037 4 8 -0.000001084 0.000000005 -0.000000366 5 1 -0.000001150 0.000000342 -0.000000131 6 7 -0.000002068 -0.000000241 -0.000000916 7 7 -0.000001034 -0.000000347 -0.000000686 8 7 -0.000001141 -0.000000449 -0.000000772 9 7 0.000000545 -0.000000148 0.000000072 10 7 0.000003102 -0.000000312 0.000000864 11 6 -0.000001516 -0.000000227 -0.000000777 12 6 -0.000001627 -0.000000368 -0.000000910 13 6 -0.000000627 -0.000000521 -0.000000668 14 6 -0.000000583 -0.000000087 -0.000000248 15 6 -0.000000639 0.000000401 0.000000079 16 6 -0.000001140 0.000000730 0.000000209 17 6 -0.000001162 0.000001054 0.000000504 18 6 -0.000000683 0.000001122 0.000000691 19 6 -0.000000192 0.000000707 0.000000572 20 6 -0.000000197 0.000000390 0.000000232 21 6 -0.000000032 -0.000000121 -0.000000114 22 6 0.000000085 -0.000000103 -0.000000081 23 6 0.000000030 -0.000000160 -0.000000125 24 6 0.000000541 -0.000000178 0.000000057 25 6 0.000001107 -0.000000207 0.000000227 26 6 0.000001114 -0.000000265 0.000000173 27 6 0.000001636 -0.000000287 0.000000339 28 6 0.000002142 -0.000000262 0.000000546 29 6 0.000002127 -0.000000209 0.000000601 30 6 0.000001613 -0.000000174 0.000000446 31 6 0.000002677 -0.000000298 0.000000708 32 1 -0.000001665 -0.000000162 -0.000000744 33 1 -0.000001856 -0.000000393 -0.000001007 34 1 -0.000001494 0.000000747 0.000000093 35 1 -0.000000729 0.000001425 0.000000949 36 1 0.000000357 -0.000000125 0.000000018 37 1 -0.000000111 -0.000000191 -0.000000196 38 1 0.000000727 -0.000000300 0.000000006 39 1 0.000001637 -0.000000344 0.000000299 40 1 0.000002528 -0.000000181 0.000000766 41 1 0.000001600 -0.000000128 0.000000472 42 1 -0.000000223 -0.000000633 -0.000000623 43 1 -0.000000668 -0.000000789 -0.000000923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003102 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000052 RMS 0.000000013 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= -5.00D-12 DEPred=-2.07D-12 R= 2.42D+00 Trust test= 2.42D+00 RLast= 5.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-2.82013318D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 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A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 -0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10601 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 0.00000 0.00000 0.00000 0.00000 -0.01234 D11 3.13179 0.00000 0.00000 0.00000 0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 -0.00000 -0.00000 -3.03366 D14 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 0.00000 0.00000 0.00000 0.00000 -0.12026 D20 1.74902 0.00000 0.00000 0.00000 0.00000 1.74902 D21 -0.35856 0.00000 0.00000 0.00000 0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 0.00000 0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 -0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 0.00000 0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 0.00000 0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 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D82 -3.06293 0.00000 0.00000 0.00003 0.00003 -3.06290 D83 -3.13840 -0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.885144D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233475 5.334818 7.763215 2 9 0 -0.209880 7.357457 1.458846 3 9 0 3.035391 10.100013 4.839443 4 8 0 2.786678 5.893094 5.091417 5 1 0 1.841218 5.708169 5.039601 6 7 0 4.846988 6.242489 1.499958 7 7 0 4.806163 8.242550 2.548195 8 7 0 4.711675 7.233160 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159767 9.190522 15.909507 11 6 0 4.889051 7.595866 1.403998 12 6 0 4.725130 6.052920 2.797279 13 6 0 4.466993 7.506990 4.832559 14 6 0 2.978496 7.285976 5.179772 15 6 0 2.077013 8.054426 4.163792 16 6 0 1.283489 7.344927 3.263291 17 6 0 0.549885 8.050020 2.326600 18 6 0 0.525045 9.443459 2.307307 19 6 0 1.348617 10.127437 3.174047 20 6 0 2.124190 9.440049 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252296 7.097362 7.625952 23 6 0 1.777282 5.495467 9.377437 24 6 0 1.657973 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068381 6.441364 12.147564 27 6 0 0.700296 6.918351 13.391490 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732264 9.179788 12.523072 30 6 0 1.099805 8.692673 11.283591 31 6 0 0.149370 8.788416 14.867563 32 1 0 4.989783 8.118158 0.467343 33 1 0 4.646974 5.111126 3.311737 34 1 0 1.269195 6.266403 3.229062 35 1 0 -0.182936 9.937130 1.649701 36 1 0 2.643803 8.886338 6.628801 37 1 0 1.608239 4.622606 9.985544 38 1 0 1.201730 5.377083 12.017787 39 1 0 0.545687 6.235931 14.214091 40 1 0 0.599913 10.240734 12.676274 41 1 0 1.258078 9.368508 10.456536 42 1 0 4.749549 8.536200 5.018570 43 1 0 5.061617 6.838372 5.451947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784997 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847094 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008272 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325027 14.566545 11.557791 11.686986 11.588166 11 C 7.252866 5.104797 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322085 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776588 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373764 6.586203 4.421194 4.343519 24 C 2.555758 8.514424 6.054426 4.884879 4.846670 25 C 3.984066 9.734892 7.056298 6.340605 6.278204 26 C 4.669519 10.803790 8.406157 7.283019 7.187350 27 C 6.044476 11.975359 9.418766 8.619476 8.515885 28 C 6.747293 12.183397 9.274124 9.108668 9.022126 29 C 6.300291 11.252805 8.073993 8.381675 8.323717 30 C 4.995342 10.001185 6.874165 7.001872 6.960199 31 C 8.169614 13.489640 10.517252 10.531444 10.437390 32 H 8.280940 5.347732 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348768 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378089 10.835394 8.786183 7.124109 7.015244 39 H 6.728628 12.826729 10.440967 9.400147 9.280529 40 H 7.132649 11.610329 8.207758 9.011880 8.966815 41 H 4.947326 9.335827 5.936807 6.572642 6.563637 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205242 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256894 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177075 2.852587 4.620137 12.010650 16 C 4.125922 3.704905 3.434648 5.553263 12.861415 17 C 4.734511 4.266388 4.385355 6.594226 13.649165 18 C 5.438493 4.452884 4.868293 6.833474 13.621776 19 C 5.489443 3.987368 4.445072 6.121519 12.858654 20 C 4.917707 3.302698 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487391 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378389 2.432346 5.372533 26 C 11.299953 10.457685 9.470561 3.707680 4.818551 27 C 12.611914 11.669991 10.732537 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127148 10.815417 10.104220 4.203851 3.501967 30 C 10.759380 9.499834 8.756145 2.822591 4.820111 31 C 14.395909 13.181446 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242830 5.345091 5.871980 7.749686 14.279357 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225978 8.868194 7.698532 3.331277 7.686679 38 H 11.165194 10.529768 9.450553 4.062802 5.616180 39 H 13.422012 12.580593 11.592800 5.805941 3.478751 40 H 12.606889 11.147343 10.546483 4.840098 3.483368 41 H 10.142611 8.740626 8.105190 2.458457 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652163 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585264 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020492 6.142932 7.002075 26 C 11.461004 10.047414 8.136057 7.274066 8.207309 27 C 12.716315 11.365983 9.369621 8.529810 9.398746 28 C 12.955046 11.788191 9.628093 8.811059 9.549139 29 C 11.975871 10.968652 8.711512 7.909244 8.541215 30 C 10.638033 9.598373 7.372898 6.539487 7.214834 31 C 14.323210 13.195161 10.999329 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964418 6.560899 5.662737 6.774210 38 H 11.453028 9.893880 8.174714 7.318417 8.343831 39 H 13.594585 12.159146 10.247214 9.414886 10.327652 40 H 12.347318 11.495640 9.162507 8.401536 8.912021 41 H 9.913358 9.037577 6.737322 5.927986 6.480439 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406803 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817183 8.813712 9.057130 8.390308 7.384472 26 C 8.932693 9.965337 10.302352 9.705137 8.691420 27 C 10.153940 11.123627 11.369520 10.729152 9.772014 28 C 10.391220 11.259810 11.335119 10.601964 9.725826 29 C 9.455904 10.260491 10.221268 9.417123 8.582261 30 C 8.134825 8.996838 9.025946 8.239245 7.335581 31 C 11.748575 12.569064 12.582934 11.830870 11.007347 32 H 4.706573 4.813956 5.007572 4.962009 4.780690 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761681 7.655359 38 H 8.973310 10.074155 10.549253 10.039879 8.983865 39 H 11.031512 12.025115 12.331268 11.733333 10.765468 40 H 9.872043 10.579106 10.399843 9.532351 8.788151 41 H 7.472503 8.266547 8.182474 7.322487 6.456850 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719848 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454688 5.534327 4.955936 3.747019 2.414340 30 C 5.092272 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491696 7.731853 9.827942 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753983 34 H 3.869497 4.581444 6.217316 6.556874 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894423 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192239 4.832314 2.704944 2.735572 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933627 6.173889 5.897972 4.612335 3.394989 41 H 4.460966 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482144 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434492 13.670143 13.854999 12.829424 11.508833 33 H 9.625368 10.974687 11.514451 10.804058 9.431880 34 H 8.922479 10.199198 10.576860 9.754729 8.413735 35 H 11.135139 12.155770 12.068023 10.938069 9.798262 36 H 6.238318 7.306447 7.293368 6.203429 4.908005 37 H 2.876397 4.206575 5.251151 5.289072 4.302194 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292280 9.440322 9.551290 8.536413 7.252283 43 H 7.806078 9.058911 9.422072 8.615471 7.289888 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961157 4.989876 3.570839 0.000000 35 H 13.271844 5.609247 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821173 37 H 6.581518 10.688773 7.349303 6.961829 10.046828 38 H 4.567918 12.460963 9.366736 8.833863 11.410896 39 H 2.664446 14.569347 11.702439 11.008872 13.118448 40 H 2.667201 13.146646 11.418675 10.270982 11.058497 41 H 4.585073 10.736525 8.980984 7.865086 8.942047 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590571 2.205560 0.000000 39 H 8.304420 4.648919 2.447808 0.000000 40 H 6.525628 6.310318 4.944784 4.290253 0.000000 41 H 4.099303 4.782053 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459083 10.369248 8.874985 43 H 3.380085 6.114650 7.755279 9.875816 9.147338 41 42 43 41 H 0.000000 42 H 6.515718 0.000000 43 H 6.776018 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051841903 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 = 2822.8699665169 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000023 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2304 1633. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3189 992. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000473 -0.000000133 -0.000000257 2 9 -0.000001635 0.000001448 0.000000646 3 9 0.000000266 -0.000000030 0.000000075 4 8 -0.000001089 0.000000020 -0.000000397 5 1 -0.000001172 0.000000326 -0.000000142 6 7 -0.000001932 -0.000000244 -0.000000938 7 7 -0.000001016 -0.000000361 -0.000000670 8 7 -0.000001079 -0.000000414 -0.000000765 9 7 0.000000592 -0.000000140 0.000000087 10 7 0.000003107 -0.000000317 0.000000852 11 6 -0.000001621 -0.000000252 -0.000000775 12 6 -0.000001740 -0.000000349 -0.000000930 13 6 -0.000000625 -0.000000514 -0.000000672 14 6 -0.000000595 -0.000000045 -0.000000282 15 6 -0.000000623 0.000000331 0.000000085 16 6 -0.000001106 0.000000742 0.000000235 17 6 -0.000001151 0.000001127 0.000000523 18 6 -0.000000704 0.000001087 0.000000696 19 6 -0.000000244 0.000000746 0.000000509 20 6 -0.000000200 0.000000322 0.000000236 21 6 -0.000000049 -0.000000094 -0.000000104 22 6 -0.000000002 -0.000000122 -0.000000081 23 6 -0.000000017 -0.000000177 -0.000000163 24 6 0.000000580 -0.000000174 0.000000052 25 6 0.000001096 -0.000000207 0.000000219 26 6 0.000001111 -0.000000273 0.000000173 27 6 0.000001619 -0.000000303 0.000000335 28 6 0.000002139 -0.000000264 0.000000558 29 6 0.000002142 -0.000000196 0.000000602 30 6 0.000001622 -0.000000175 0.000000429 31 6 0.000002670 -0.000000286 0.000000731 32 1 -0.000001662 -0.000000165 -0.000000742 33 1 -0.000001852 -0.000000394 -0.000001011 34 1 -0.000001493 0.000000742 0.000000097 35 1 -0.000000709 0.000001416 0.000000960 36 1 0.000000351 -0.000000127 0.000000022 37 1 -0.000000113 -0.000000184 -0.000000205 38 1 0.000000714 -0.000000296 0.000000008 39 1 0.000001631 -0.000000345 0.000000297 40 1 0.000002536 -0.000000172 0.000000769 41 1 0.000001614 -0.000000126 0.000000476 42 1 -0.000000224 -0.000000634 -0.000000625 43 1 -0.000000665 -0.000000792 -0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000012 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= -2.68D-11 DEPred=-1.89D-12 R= 1.42D+01 Trust test= 1.42D+01 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-2.48316244D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 -0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 -0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 -0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 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2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 -0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29197 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 -0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 -0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 -0.00000 0.00000 -0.00000 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1.03035 D45 0.09162 -0.00000 0.00000 0.00000 0.00000 0.09162 D46 -3.03115 0.00000 0.00000 0.00000 0.00000 -3.03115 D47 -1.97014 -0.00000 0.00000 0.00000 0.00000 -1.97014 D48 1.19028 -0.00000 0.00000 0.00000 0.00000 1.19028 D49 2.21914 -0.00000 0.00000 0.00000 0.00000 2.21914 D50 -0.90362 -0.00000 0.00000 0.00000 0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D53 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 0.00000 0.00000 0.00000 0.00000 3.04243 D55 0.04918 -0.00000 0.00000 -0.00000 -0.00000 0.04918 D56 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 -0.00000 -0.00000 -3.00153 D58 0.08644 0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 0.00000 0.00000 -0.06331 D61 0.06371 -0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10669 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07504 -0.00000 0.00000 -0.00003 -0.00003 -3.07507 D80 0.06710 -0.00000 0.00000 -0.00002 -0.00002 0.06707 D81 0.07814 -0.00000 0.00000 -0.00003 -0.00003 0.07812 D82 -3.06290 -0.00000 0.00000 -0.00003 -0.00003 -3.06293 D83 -3.13840 0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.752566D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233484 5.334818 7.763217 2 9 0 -0.209881 7.357445 1.458847 3 9 0 3.035382 10.100013 4.839442 4 8 0 2.786683 5.893094 5.091417 5 1 0 1.841224 5.708166 5.039602 6 7 0 4.846991 6.242495 1.499958 7 7 0 4.806159 8.242556 2.548194 8 7 0 4.711676 7.233166 3.441761 9 7 0 1.918374 7.707936 8.768187 10 7 0 -0.159769 9.190524 15.909506 11 6 0 4.889049 7.595872 1.403997 12 6 0 4.725135 6.052926 2.797279 13 6 0 4.466993 7.506996 4.832558 14 6 0 2.978497 7.285977 5.179772 15 6 0 2.077011 8.054423 4.163792 16 6 0 1.283489 7.344921 3.263291 17 6 0 0.549883 8.050011 2.326601 18 6 0 0.525038 9.443450 2.307307 19 6 0 1.348608 10.127431 3.174046 20 6 0 2.124183 9.440046 4.058439 21 6 0 2.626815 7.812877 6.505994 22 6 0 2.252298 7.097362 7.625953 23 6 0 1.777289 5.495467 9.377439 24 6 0 1.657976 6.836584 9.749518 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068355 6.441362 12.147558 27 6 0 0.700269 6.918350 13.391483 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732291 9.179790 12.523078 30 6 0 1.099832 8.692675 11.283598 31 6 0 0.149369 8.788417 14.867562 32 1 0 4.989778 8.118164 0.467342 33 1 0 4.646983 5.111132 3.311737 34 1 0 1.269199 6.266397 3.229063 35 1 0 -0.182945 9.937119 1.649700 36 1 0 2.643799 8.886338 6.628800 37 1 0 1.608250 4.622605 9.985546 38 1 0 1.201681 5.377078 12.017776 39 1 0 0.545639 6.235928 14.214079 40 1 0 0.599960 10.240738 12.676285 41 1 0 1.258126 9.368511 10.456548 42 1 0 4.749546 8.536207 5.018569 43 1 0 5.061620 6.838380 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057347 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674316 7 N 6.501543 5.208719 3.440293 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325028 14.566545 11.557788 11.686987 11.588166 11 C 7.252866 5.104796 4.637789 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019197 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822124 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645538 4.170585 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514424 6.054425 4.884880 4.846670 25 C 3.984066 9.734892 7.056297 6.340606 6.278204 26 C 4.669519 10.803779 8.406158 7.283019 7.187346 27 C 6.044477 11.975350 9.418766 8.619476 8.515882 28 C 6.747294 12.183397 9.274122 9.108669 9.022127 29 C 6.300292 11.252815 8.073990 8.381676 8.323721 30 C 4.995343 10.001196 6.874162 7.001872 6.960204 31 C 8.169614 13.489640 10.517250 10.531445 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068598 5.662884 5.460777 2.690621 3.348769 34 H 4.728239 2.551809 4.517670 2.431148 1.979113 35 H 8.024674 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137262 7.649908 5.191853 5.069031 38 H 4.378090 10.835375 8.786185 7.124110 7.015236 39 H 6.728629 12.826713 10.440968 9.400148 9.280523 40 H 7.132650 11.610347 8.207752 9.011880 8.966821 41 H 4.947326 9.335848 5.936802 6.572643 6.563645 42 H 4.910453 6.217476 2.327217 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878475 6.033137 0.000000 10 N 15.536846 14.285787 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434647 5.553263 12.861414 17 C 4.734511 4.266387 4.385355 6.594226 13.649164 18 C 5.438493 4.452883 4.868293 6.833474 13.621775 19 C 5.489443 3.987368 4.445072 6.121519 12.858652 20 C 4.917707 3.302698 3.456259 5.022379 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378389 2.432345 5.372534 26 C 11.299957 10.457689 9.470567 3.707680 4.818551 27 C 12.611917 11.669994 10.732542 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127145 10.815411 10.104215 4.203850 3.501967 30 C 10.759377 9.499828 8.756140 2.822590 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313437 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581973 5.760326 13.091452 35 H 6.242829 5.345090 5.871980 7.749687 14.279355 36 H 6.176486 4.662789 4.143224 2.547910 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686682 38 H 11.165201 10.529777 9.450563 4.062804 5.616180 39 H 13.422017 12.580599 11.592807 5.805942 3.478751 40 H 12.606883 11.147335 10.546475 4.840097 3.483368 41 H 10.142605 8.740616 8.105179 2.458455 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651190 11.922920 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705582 3.552965 2.559184 1.394264 17 C 4.459350 4.652162 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981317 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461008 10.047419 8.136064 7.274068 8.207306 27 C 12.716318 11.365987 9.369627 8.529811 9.398743 28 C 12.955046 11.788191 9.628092 8.811058 9.549138 29 C 11.975867 10.968649 8.711506 7.909243 8.541217 30 C 10.638029 9.598370 7.372891 6.539486 7.214837 31 C 14.323209 13.195161 10.999328 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706593 33 H 3.141974 1.075988 2.843494 3.317129 3.999215 34 H 4.266343 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184689 2.662629 37 H 9.656445 7.964418 6.560899 5.662737 6.774210 38 H 11.453035 9.893890 8.174727 7.318420 8.343826 39 H 13.594590 12.159153 10.247223 9.414888 10.327647 40 H 12.347311 11.495634 9.162497 8.401534 8.912025 41 H 9.913351 9.037569 6.737309 5.927984 6.480445 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475790 5.647025 6.064285 5.460536 4.269865 23 C 6.406803 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384471 26 C 8.932687 9.965328 10.302343 9.705131 8.691417 27 C 10.153934 11.123619 11.369512 10.729146 9.772011 28 C 10.391220 11.259809 11.335118 10.601962 9.725825 29 C 9.455909 10.260499 10.221275 9.417126 8.582262 30 C 8.134832 8.996847 9.025954 8.239250 7.335583 31 C 11.748575 12.569064 12.582933 11.830868 11.007345 32 H 4.706572 4.813954 5.007570 4.962008 4.780689 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457346 9.130676 8.761681 7.655359 38 H 8.973299 10.074139 10.549238 10.039870 8.983861 39 H 11.031502 12.025102 12.331255 11.733324 10.765464 40 H 9.872053 10.579119 10.399856 9.532359 8.788153 41 H 7.472516 8.266565 8.182491 7.322498 6.456855 42 H 4.063707 5.012010 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011414 4.719848 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092270 4.153501 3.783455 2.471842 1.397876 31 C 8.775263 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753984 34 H 3.869497 4.581445 6.217316 6.556874 7.921771 35 H 5.999229 7.050548 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192242 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640085 3.394282 40 H 6.933624 6.173888 5.897974 4.612335 3.394989 41 H 4.460962 3.762813 4.053946 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709090 32 H 12.434495 13.670145 13.854998 12.829420 11.508829 33 H 9.625373 10.974692 11.514452 10.804055 9.431876 34 H 8.922472 10.199192 10.576860 9.754735 8.413742 35 H 11.135128 12.155760 12.068022 10.938078 9.798272 36 H 6.238319 7.306447 7.293367 6.203426 4.908002 37 H 2.876397 4.206576 5.251153 5.289075 4.302196 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292287 9.440328 9.551289 8.536404 7.252274 43 H 7.806088 9.058919 9.422072 8.615463 7.289879 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961157 4.989875 3.570840 0.000000 35 H 13.271843 5.609245 7.027141 4.251742 0.000000 36 H 8.608656 6.637566 5.409976 4.506865 5.821173 37 H 6.581520 10.688773 7.349304 6.961830 10.046828 38 H 4.567918 12.460969 9.366746 8.833851 11.410878 39 H 2.664446 14.569351 11.702446 11.008863 13.118432 40 H 2.667201 13.146639 11.418670 10.270993 11.058512 41 H 4.585073 10.736519 8.980977 7.865099 8.942067 42 H 10.873265 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590574 2.205558 0.000000 39 H 8.304421 4.648919 2.447808 0.000000 40 H 6.525623 6.310321 4.944784 4.290253 0.000000 41 H 4.099297 4.782056 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459098 10.369259 8.874971 43 H 3.380085 6.114650 7.755298 9.875830 9.147323 41 42 43 41 H 0.000000 42 H 6.515701 0.000000 43 H 6.775999 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051839237 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 = 2822.8699662501 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000023 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2141. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1691 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2141. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2429 1998. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000543 -0.000000125 -0.000000325 2 9 -0.000001630 0.000001459 0.000000655 3 9 0.000000232 -0.000000047 0.000000039 4 8 -0.000001084 0.000000004 -0.000000370 5 1 -0.000001151 0.000000341 -0.000000132 6 7 -0.000002051 -0.000000243 -0.000000920 7 7 -0.000001042 -0.000000348 -0.000000683 8 7 -0.000001128 -0.000000446 -0.000000770 9 7 0.000000554 -0.000000148 0.000000077 10 7 0.000003103 -0.000000311 0.000000864 11 6 -0.000001522 -0.000000231 -0.000000777 12 6 -0.000001646 -0.000000363 -0.000000914 13 6 -0.000000622 -0.000000520 -0.000000667 14 6 -0.000000584 -0.000000082 -0.000000251 15 6 -0.000000637 0.000000397 0.000000079 16 6 -0.000001139 0.000000731 0.000000209 17 6 -0.000001162 0.000001059 0.000000506 18 6 -0.000000686 0.000001120 0.000000692 19 6 -0.000000193 0.000000707 0.000000570 20 6 -0.000000196 0.000000389 0.000000231 21 6 -0.000000035 -0.000000119 -0.000000110 22 6 0.000000075 -0.000000105 -0.000000084 23 6 0.000000029 -0.000000160 -0.000000126 24 6 0.000000536 -0.000000177 0.000000055 25 6 0.000001107 -0.000000207 0.000000226 26 6 0.000001114 -0.000000265 0.000000172 27 6 0.000001635 -0.000000288 0.000000339 28 6 0.000002141 -0.000000261 0.000000546 29 6 0.000002127 -0.000000208 0.000000602 30 6 0.000001614 -0.000000175 0.000000445 31 6 0.000002676 -0.000000298 0.000000708 32 1 -0.000001664 -0.000000162 -0.000000744 33 1 -0.000001857 -0.000000392 -0.000001007 34 1 -0.000001493 0.000000746 0.000000094 35 1 -0.000000728 0.000001424 0.000000949 36 1 0.000000356 -0.000000126 0.000000019 37 1 -0.000000111 -0.000000191 -0.000000196 38 1 0.000000727 -0.000000300 0.000000006 39 1 0.000001637 -0.000000344 0.000000299 40 1 0.000002529 -0.000000180 0.000000766 41 1 0.000001601 -0.000000128 0.000000472 42 1 -0.000000223 -0.000000635 -0.000000623 43 1 -0.000000668 -0.000000789 -0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000888 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 0.000000011 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= 1.32D-11 DEPred=-1.75D-12 R=-7.52D+00 Trust test=-7.52D+00 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-2.20409514D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 -0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10601 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 -0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 -0.00000 0.00000 -0.00000 -0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 0.00000 0.00000 0.00000 0.00000 -0.01234 D11 3.13179 0.00000 0.00000 0.00000 0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 -0.00000 0.00000 -0.00000 -0.00000 -3.03366 D14 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 0.00000 0.00000 0.00000 0.00000 -0.12026 D20 1.74902 0.00000 0.00000 0.00000 0.00000 1.74902 D21 -0.35856 0.00000 0.00000 0.00000 0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 0.00000 0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 -0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97014 0.00000 0.00000 -0.00000 -0.00000 -1.97014 D48 1.19028 0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21914 0.00000 0.00000 -0.00000 -0.00000 2.21914 D50 -0.90362 0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D54 3.04243 0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 -0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D57 -3.00153 0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 -0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 0.00000 0.00000 0.06371 D62 -3.13765 0.00000 0.00000 0.00000 0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07507 0.00000 0.00000 0.00002 0.00002 -3.07504 D80 0.06707 0.00000 0.00000 0.00002 0.00002 0.06710 D81 0.07812 0.00000 0.00000 0.00002 0.00002 0.07814 D82 -3.06293 0.00000 0.00000 0.00002 0.00002 -3.06290 D83 -3.13840 -0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.605134D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233476 5.334818 7.763215 2 9 0 -0.209881 7.357457 1.458846 3 9 0 3.035390 10.100013 4.839443 4 8 0 2.786678 5.893094 5.091417 5 1 0 1.841218 5.708169 5.039601 6 7 0 4.846988 6.242490 1.499958 7 7 0 4.806162 8.242551 2.548195 8 7 0 4.711675 7.233161 3.441762 9 7 0 1.918373 7.707937 8.768186 10 7 0 -0.159767 9.190522 15.909507 11 6 0 4.889051 7.595866 1.403998 12 6 0 4.725130 6.052920 2.797279 13 6 0 4.466993 7.506990 4.832558 14 6 0 2.978496 7.285976 5.179772 15 6 0 2.077013 8.054426 4.163792 16 6 0 1.283489 7.344926 3.263291 17 6 0 0.549885 8.050020 2.326600 18 6 0 0.525045 9.443459 2.307307 19 6 0 1.348617 10.127436 3.174047 20 6 0 2.124190 9.440049 4.058440 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252296 7.097362 7.625952 23 6 0 1.777283 5.495467 9.377437 24 6 0 1.657973 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068380 6.441364 12.147564 27 6 0 0.700295 6.918351 13.391490 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732265 9.179788 12.523072 30 6 0 1.099806 8.692673 11.283591 31 6 0 0.149370 8.788416 14.867563 32 1 0 4.989783 8.118158 0.467343 33 1 0 4.646975 5.111126 3.311737 34 1 0 1.269195 6.266402 3.229062 35 1 0 -0.182936 9.937130 1.649701 36 1 0 2.643803 8.886338 6.628801 37 1 0 1.608239 4.622606 9.985544 38 1 0 1.201728 5.377082 12.017786 39 1 0 0.545685 6.235931 14.214091 40 1 0 0.599915 10.240734 12.676275 41 1 0 1.258080 9.368508 10.456537 42 1 0 4.749549 8.536200 5.018570 43 1 0 5.061617 6.838372 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847094 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008272 4.628292 8 N 5.331054 5.307459 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325027 14.566545 11.557791 11.686986 11.588166 11 C 7.252866 5.104797 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322085 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421194 4.343519 24 C 2.555758 8.514424 6.054426 4.884879 4.846670 25 C 3.984066 9.734892 7.056298 6.340605 6.278204 26 C 4.669519 10.803789 8.406157 7.283019 7.187350 27 C 6.044476 11.975359 9.418766 8.619476 8.515885 28 C 6.747293 12.183397 9.274124 9.108668 9.022126 29 C 6.300291 11.252806 8.073993 8.381675 8.323717 30 C 4.995343 10.001185 6.874165 7.001872 6.960200 31 C 8.169614 13.489640 10.517252 10.531444 10.437390 32 H 8.280940 5.347732 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348768 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378089 10.835393 8.786183 7.124109 7.015243 39 H 6.728628 12.826729 10.440967 9.400147 9.280528 40 H 7.132649 11.610330 8.207757 9.011880 8.966815 41 H 4.947326 9.335827 5.936807 6.572642 6.563637 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256894 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177075 2.852587 4.620137 12.010650 16 C 4.125922 3.704905 3.434648 5.553263 12.861415 17 C 4.734511 4.266388 4.385355 6.594225 13.649165 18 C 5.438493 4.452884 4.868293 6.833473 13.621776 19 C 5.489443 3.987368 4.445072 6.121519 12.858653 20 C 4.917707 3.302698 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487391 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378389 2.432346 5.372533 26 C 11.299953 10.457685 9.470562 3.707680 4.818551 27 C 12.611914 11.669991 10.732538 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127148 10.815416 10.104220 4.203851 3.501967 30 C 10.759380 9.499834 8.756145 2.822591 4.820111 31 C 14.395909 13.181446 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242830 5.345091 5.871980 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225978 8.868194 7.698532 3.331277 7.686679 38 H 11.165194 10.529768 9.450553 4.062802 5.616180 39 H 13.422012 12.580593 11.592800 5.805941 3.478751 40 H 12.606889 11.147343 10.546483 4.840098 3.483368 41 H 10.142610 8.740626 8.105189 2.458457 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652163 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596282 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020493 6.142932 7.002075 26 C 11.461004 10.047415 8.136058 7.274066 8.207309 27 C 12.716315 11.365983 9.369622 8.529810 9.398745 28 C 12.955046 11.788191 9.628093 8.811059 9.549138 29 C 11.975871 10.968652 8.711512 7.909244 8.541215 30 C 10.638032 9.598373 7.372898 6.539487 7.214834 31 C 14.323210 13.195161 10.999329 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964418 6.560899 5.662737 6.774210 38 H 11.453029 9.893881 8.174715 7.318417 8.343831 39 H 13.594585 12.159147 10.247214 9.414886 10.327652 40 H 12.347317 11.495640 9.162507 8.401536 8.912021 41 H 9.913358 9.037576 6.737321 5.927986 6.480439 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384472 26 C 8.932693 9.965337 10.302351 9.705136 8.691420 27 C 10.153940 11.123627 11.369520 10.729151 9.772014 28 C 10.391220 11.259810 11.335119 10.601963 9.725826 29 C 9.455904 10.260491 10.221268 9.417123 8.582261 30 C 8.134825 8.996839 9.025946 8.239245 7.335581 31 C 11.748575 12.569064 12.582934 11.830870 11.007347 32 H 4.706573 4.813956 5.007572 4.962009 4.780690 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761681 7.655359 38 H 8.973309 10.074154 10.549252 10.039879 8.983865 39 H 11.031511 12.025114 12.331267 11.733332 10.765468 40 H 9.872043 10.579106 10.399843 9.532351 8.788151 41 H 7.472504 8.266548 8.182475 7.322487 6.456850 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011412 4.719848 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454688 5.534327 4.955936 3.747019 2.414340 30 C 5.092272 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491696 7.731853 9.827942 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753983 34 H 3.869497 4.581444 6.217316 6.556874 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894423 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192239 4.832314 2.704944 2.735572 2.158525 39 H 8.138342 6.859894 5.045625 4.640085 3.394282 40 H 6.933627 6.173889 5.897972 4.612335 3.394989 41 H 4.460965 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482144 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434493 13.670143 13.854999 12.829424 11.508832 33 H 9.625368 10.974687 11.514451 10.804058 9.431880 34 H 8.922478 10.199197 10.576860 9.754729 8.413735 35 H 11.135138 12.155769 12.068023 10.938069 9.798262 36 H 6.238318 7.306447 7.293368 6.203429 4.908005 37 H 2.876397 4.206575 5.251151 5.289072 4.302194 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292280 9.440322 9.551290 8.536412 7.252283 43 H 7.806078 9.058911 9.422072 8.615471 7.289888 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961157 4.989876 3.570839 0.000000 35 H 13.271844 5.609247 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821173 37 H 6.581518 10.688773 7.349304 6.961829 10.046828 38 H 4.567918 12.460963 9.366737 8.833862 11.410895 39 H 2.664446 14.569347 11.702439 11.008872 13.118447 40 H 2.667201 13.146646 11.418675 10.270983 11.058497 41 H 4.585073 10.736525 8.980984 7.865086 8.942047 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590571 2.205560 0.000000 39 H 8.304420 4.648919 2.447808 0.000000 40 H 6.525627 6.310318 4.944784 4.290253 0.000000 41 H 4.099302 4.782053 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459084 10.369249 8.874984 43 H 3.380085 6.114650 7.755280 9.875817 9.147337 41 42 43 41 H 0.000000 42 H 6.515718 0.000000 43 H 6.776017 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051853863 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 = 2822.8699677129 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2663. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2676 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2663. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2480 1690. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000477 -0.000000130 -0.000000263 2 9 -0.000001636 0.000001448 0.000000646 3 9 0.000000264 -0.000000033 0.000000072 4 8 -0.000001088 0.000000020 -0.000000394 5 1 -0.000001171 0.000000327 -0.000000141 6 7 -0.000001946 -0.000000240 -0.000000936 7 7 -0.000001010 -0.000000359 -0.000000670 8 7 -0.000001093 -0.000000417 -0.000000770 9 7 0.000000584 -0.000000140 0.000000086 10 7 0.000003107 -0.000000317 0.000000852 11 6 -0.000001615 -0.000000251 -0.000000777 12 6 -0.000001723 -0.000000353 -0.000000923 13 6 -0.000000625 -0.000000515 -0.000000671 14 6 -0.000000600 -0.000000047 -0.000000283 15 6 -0.000000623 0.000000332 0.000000083 16 6 -0.000001107 0.000000741 0.000000234 17 6 -0.000001150 0.000001125 0.000000524 18 6 -0.000000703 0.000001090 0.000000695 19 6 -0.000000244 0.000000744 0.000000511 20 6 -0.000000198 0.000000326 0.000000239 21 6 -0.000000046 -0.000000095 -0.000000104 22 6 0.000000007 -0.000000124 -0.000000082 23 6 -0.000000016 -0.000000178 -0.000000161 24 6 0.000000583 -0.000000174 0.000000053 25 6 0.000001096 -0.000000207 0.000000219 26 6 0.000001111 -0.000000273 0.000000175 27 6 0.000001619 -0.000000303 0.000000335 28 6 0.000002140 -0.000000264 0.000000558 29 6 0.000002141 -0.000000197 0.000000602 30 6 0.000001621 -0.000000174 0.000000430 31 6 0.000002671 -0.000000286 0.000000730 32 1 -0.000001662 -0.000000165 -0.000000742 33 1 -0.000001852 -0.000000394 -0.000001011 34 1 -0.000001493 0.000000743 0.000000096 35 1 -0.000000709 0.000001417 0.000000960 36 1 0.000000351 -0.000000127 0.000000021 37 1 -0.000000113 -0.000000184 -0.000000205 38 1 0.000000714 -0.000000296 0.000000008 39 1 0.000001631 -0.000000345 0.000000297 40 1 0.000002536 -0.000000173 0.000000769 41 1 0.000001613 -0.000000126 0.000000476 42 1 -0.000000224 -0.000000634 -0.000000625 43 1 -0.000000665 -0.000000793 -0.000000915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000000888 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 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= 2.46D-11 DEPred=-1.61D-12 R=-1.53D+01 Trust test=-1.53D+01 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.97561702D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 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2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 -0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 -0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 -0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 -0.00000 0.00000 -0.00000 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1.03035 D45 0.09162 -0.00000 0.00000 0.00000 0.00000 0.09162 D46 -3.03115 0.00000 0.00000 0.00000 0.00000 -3.03115 D47 -1.97014 -0.00000 0.00000 0.00000 0.00000 -1.97014 D48 1.19028 -0.00000 0.00000 0.00000 0.00000 1.19028 D49 2.21914 -0.00000 0.00000 0.00000 0.00000 2.21914 D50 -0.90362 -0.00000 0.00000 0.00000 0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D53 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 0.00000 0.00000 3.04243 D55 0.04918 0.00000 0.00000 -0.00000 -0.00000 0.04918 D56 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 -0.00000 -0.00000 -3.00153 D58 0.08644 0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 0.00000 0.00000 -0.06331 D61 0.06371 -0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10669 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07504 -0.00000 0.00000 -0.00002 -0.00002 -3.07507 D80 0.06710 -0.00000 0.00000 -0.00002 -0.00002 0.06708 D81 0.07814 -0.00000 0.00000 -0.00002 -0.00002 0.07812 D82 -3.06290 -0.00000 0.00000 -0.00002 -0.00002 -3.06293 D83 -3.13840 0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.485562D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233484 5.334818 7.763217 2 9 0 -0.209881 7.357446 1.458847 3 9 0 3.035382 10.100013 4.839442 4 8 0 2.786683 5.893094 5.091417 5 1 0 1.841224 5.708166 5.039602 6 7 0 4.846991 6.242495 1.499958 7 7 0 4.806159 8.242556 2.548194 8 7 0 4.711676 7.233166 3.441761 9 7 0 1.918374 7.707936 8.768187 10 7 0 -0.159769 9.190524 15.909506 11 6 0 4.889049 7.595872 1.403997 12 6 0 4.725135 6.052926 2.797279 13 6 0 4.466993 7.506996 4.832558 14 6 0 2.978497 7.285977 5.179772 15 6 0 2.077011 8.054423 4.163792 16 6 0 1.283489 7.344921 3.263292 17 6 0 0.549883 8.050011 2.326601 18 6 0 0.525038 9.443450 2.307307 19 6 0 1.348608 10.127431 3.174046 20 6 0 2.124184 9.440046 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252298 7.097362 7.625953 23 6 0 1.777289 5.495467 9.377439 24 6 0 1.657976 6.836584 9.749517 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068356 6.441362 12.147558 27 6 0 0.700270 6.918350 13.391484 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732290 9.179790 12.523078 30 6 0 1.099831 8.692675 11.283597 31 6 0 0.149369 8.788417 14.867562 32 1 0 4.989778 8.118164 0.467342 33 1 0 4.646982 5.111131 3.311737 34 1 0 1.269199 6.266397 3.229063 35 1 0 -0.182945 9.937119 1.649701 36 1 0 2.643799 8.886338 6.628800 37 1 0 1.608250 4.622605 9.985546 38 1 0 1.201683 5.377078 12.017776 39 1 0 0.545640 6.235928 14.214080 40 1 0 0.599958 10.240738 12.676285 41 1 0 1.258124 9.368511 10.456547 42 1 0 4.749546 8.536207 5.018569 43 1 0 5.061620 6.838380 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674316 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325028 14.566545 11.557789 11.686987 11.588166 11 C 7.252866 5.104796 4.637789 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645538 4.170585 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054425 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803779 8.406158 7.283019 7.187346 27 C 6.044477 11.975350 9.418766 8.619476 8.515882 28 C 6.747294 12.183397 9.274122 9.108669 9.022126 29 C 6.300292 11.252815 8.073990 8.381676 8.323720 30 C 4.995343 10.001195 6.874162 7.001872 6.960204 31 C 8.169614 13.489640 10.517250 10.531445 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348768 34 H 4.728239 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835375 8.786185 7.124110 7.015236 39 H 6.728629 12.826713 10.440968 9.400148 9.280523 40 H 7.132650 11.610346 8.207753 9.011880 8.966821 41 H 4.947326 9.335847 5.936802 6.572643 6.563645 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285788 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434647 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594226 13.649164 18 C 5.438493 4.452883 4.868293 6.833473 13.621774 19 C 5.489443 3.987368 4.445072 6.121519 12.858652 20 C 4.917707 3.302698 3.456259 5.022379 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299957 10.457689 9.470567 3.707680 4.818551 27 C 12.611917 11.669994 10.732542 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127145 10.815411 10.104216 4.203850 3.501967 30 C 10.759377 9.499829 8.756140 2.822590 4.820111 31 C 14.395909 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313437 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242829 5.345090 5.871980 7.749686 14.279355 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686682 38 H 11.165201 10.529776 9.450563 4.062804 5.616180 39 H 13.422017 12.580599 11.592807 5.805942 3.478751 40 H 12.606884 11.147335 10.546475 4.840097 3.483368 41 H 10.142605 8.740616 8.105180 2.458455 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652162 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981317 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461008 10.047419 8.136064 7.274068 8.207306 27 C 12.716318 11.365987 9.369627 8.529811 9.398743 28 C 12.955046 11.788191 9.628092 8.811058 9.549138 29 C 11.975868 10.968649 8.711506 7.909243 8.541217 30 C 10.638029 9.598370 7.372891 6.539486 7.214837 31 C 14.323209 13.195161 10.999328 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075988 2.843494 3.317129 3.999215 34 H 4.266343 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964419 6.560899 5.662737 6.774210 38 H 11.453035 9.893889 8.174727 7.318419 8.343826 39 H 13.594589 12.159153 10.247222 9.414888 10.327647 40 H 12.347311 11.495634 9.162497 8.401534 8.912025 41 H 9.913351 9.037569 6.737309 5.927984 6.480445 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475790 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966542 7.359498 6.275647 25 C 7.817182 8.813711 9.057129 8.390307 7.384471 26 C 8.932687 9.965328 10.302343 9.705131 8.691417 27 C 10.153934 11.123619 11.369512 10.729146 9.772011 28 C 10.391219 11.259809 11.335118 10.601962 9.725825 29 C 9.455909 10.260498 10.221274 9.417126 8.582262 30 C 8.134831 8.996847 9.025954 8.239250 7.335583 31 C 11.748574 12.569064 12.582933 11.830868 11.007345 32 H 4.706572 4.813954 5.007570 4.962008 4.780689 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761681 7.655359 38 H 8.973299 10.074140 10.549239 10.039870 8.983861 39 H 11.031502 12.025102 12.331255 11.733324 10.765464 40 H 9.872052 10.579119 10.399855 9.532358 8.788153 41 H 7.472516 8.266564 8.182490 7.322497 6.456854 42 H 4.063707 5.012010 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011414 4.719848 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092271 4.153501 3.783455 2.471842 1.397876 31 C 8.775263 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753984 34 H 3.869497 4.581444 6.217316 6.556874 7.921771 35 H 5.999229 7.050548 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192242 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640085 3.394282 40 H 6.933624 6.173888 5.897973 4.612335 3.394989 41 H 4.460962 3.762814 4.053946 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709090 32 H 12.434495 13.670145 13.854998 12.829421 11.508829 33 H 9.625373 10.974692 11.514452 10.804055 9.431876 34 H 8.922472 10.199192 10.576860 9.754735 8.413741 35 H 11.135128 12.155760 12.068022 10.938077 9.798271 36 H 6.238319 7.306447 7.293367 6.203426 4.908002 37 H 2.876397 4.206576 5.251153 5.289075 4.302196 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292287 9.440328 9.551289 8.536405 7.252275 43 H 7.806087 9.058919 9.422072 8.615463 7.289879 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961157 4.989875 3.570840 0.000000 35 H 13.271842 5.609245 7.027141 4.251742 0.000000 36 H 8.608657 6.637566 5.409976 4.506865 5.821173 37 H 6.581520 10.688773 7.349304 6.961829 10.046828 38 H 4.567918 12.460969 9.366746 8.833851 11.410878 39 H 2.664446 14.569351 11.702446 11.008863 13.118432 40 H 2.667201 13.146640 11.418670 10.270992 11.058512 41 H 4.585073 10.736519 8.980977 7.865098 8.942066 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590574 2.205558 0.000000 39 H 8.304421 4.648919 2.447808 0.000000 40 H 6.525623 6.310320 4.944784 4.290253 0.000000 41 H 4.099297 4.782055 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459097 10.369259 8.874972 43 H 3.380085 6.114650 7.755297 9.875829 9.147324 41 42 43 41 H 0.000000 42 H 6.515702 0.000000 43 H 6.776000 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051913202 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 = 2822.8699736465 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000021 -0.000012 0.000006 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2772 97. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2464 1715. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 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 -0.000000539 -0.000000127 -0.000000321 2 9 -0.000001631 0.000001459 0.000000654 3 9 0.000000232 -0.000000046 0.000000041 4 8 -0.000001085 0.000000004 -0.000000373 5 1 -0.000001152 0.000000340 -0.000000132 6 7 -0.000002038 -0.000000244 -0.000000922 7 7 -0.000001046 -0.000000350 -0.000000682 8 7 -0.000001119 -0.000000444 -0.000000768 9 7 0.000000559 -0.000000147 0.000000080 10 7 0.000003103 -0.000000312 0.000000864 11 6 -0.000001527 -0.000000234 -0.000000776 12 6 -0.000001659 -0.000000360 -0.000000917 13 6 -0.000000620 -0.000000520 -0.000000667 14 6 -0.000000584 -0.000000079 -0.000000253 15 6 -0.000000635 0.000000393 0.000000080 16 6 -0.000001138 0.000000731 0.000000210 17 6 -0.000001162 0.000001062 0.000000506 18 6 -0.000000687 0.000001118 0.000000692 19 6 -0.000000195 0.000000708 0.000000569 20 6 -0.000000196 0.000000387 0.000000230 21 6 -0.000000036 -0.000000117 -0.000000108 22 6 0.000000070 -0.000000106 -0.000000085 23 6 0.000000027 -0.000000161 -0.000000128 24 6 0.000000536 -0.000000177 0.000000054 25 6 0.000001106 -0.000000208 0.000000226 26 6 0.000001114 -0.000000265 0.000000172 27 6 0.000001634 -0.000000288 0.000000339 28 6 0.000002141 -0.000000261 0.000000547 29 6 0.000002127 -0.000000208 0.000000602 30 6 0.000001615 -0.000000175 0.000000445 31 6 0.000002676 -0.000000298 0.000000709 32 1 -0.000001664 -0.000000162 -0.000000744 33 1 -0.000001857 -0.000000392 -0.000001007 34 1 -0.000001493 0.000000746 0.000000094 35 1 -0.000000727 0.000001424 0.000000949 36 1 0.000000356 -0.000000126 0.000000019 37 1 -0.000000111 -0.000000191 -0.000000196 38 1 0.000000726 -0.000000300 0.000000006 39 1 0.000001637 -0.000000344 0.000000299 40 1 0.000002529 -0.000000180 0.000000766 41 1 0.000001602 -0.000000128 0.000000472 42 1 -0.000000223 -0.000000635 -0.000000623 43 1 -0.000000668 -0.000000789 -0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000035 RMS 0.000000010 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= -4.77D-11 DEPred=-1.49D-12 R= 3.21D+01 Trust test= 3.21D+01 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.78050345D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 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2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 -0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10601 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 -0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 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0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97014 0.00000 0.00000 -0.00000 -0.00000 -1.97014 D48 1.19028 0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21914 0.00000 0.00000 -0.00000 -0.00000 2.21914 D50 -0.90362 0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D54 3.04243 0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 -0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D57 -3.00153 0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 -0.00000 0.00000 -0.00000 -0.00000 0.08644 D59 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 0.00000 0.00000 0.06371 D62 -3.13765 0.00000 0.00000 0.00000 0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07507 0.00000 0.00000 0.00002 0.00002 -3.07504 D80 0.06708 0.00000 0.00000 0.00002 0.00002 0.06710 D81 0.07812 0.00000 0.00000 0.00002 0.00002 0.07814 D82 -3.06293 0.00000 0.00000 0.00002 0.00002 -3.06290 D83 -3.13840 -0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.362771D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233476 5.334818 7.763215 2 9 0 -0.209881 7.357456 1.458846 3 9 0 3.035390 10.100013 4.839443 4 8 0 2.786678 5.893094 5.091417 5 1 0 1.841218 5.708168 5.039601 6 7 0 4.846988 6.242490 1.499958 7 7 0 4.806162 8.242551 2.548195 8 7 0 4.711675 7.233161 3.441762 9 7 0 1.918374 7.707937 8.768186 10 7 0 -0.159767 9.190522 15.909507 11 6 0 4.889051 7.595867 1.403998 12 6 0 4.725131 6.052920 2.797279 13 6 0 4.466993 7.506991 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077013 8.054426 4.163792 16 6 0 1.283489 7.344926 3.263291 17 6 0 0.549885 8.050019 2.326600 18 6 0 0.525045 9.443458 2.307307 19 6 0 1.348616 10.127436 3.174047 20 6 0 2.124190 9.440049 4.058440 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252296 7.097362 7.625952 23 6 0 1.777283 5.495467 9.377438 24 6 0 1.657973 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068379 6.441364 12.147564 27 6 0 0.700294 6.918351 13.391489 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732266 9.179788 12.523073 30 6 0 1.099807 8.692673 11.283592 31 6 0 0.149370 8.788416 14.867563 32 1 0 4.989782 8.118159 0.467343 33 1 0 4.646975 5.111126 3.311737 34 1 0 1.269195 6.266402 3.229062 35 1 0 -0.182937 9.937129 1.649701 36 1 0 2.643803 8.886338 6.628801 37 1 0 1.608240 4.622606 9.985544 38 1 0 1.201726 5.377082 12.017786 39 1 0 0.545683 6.235931 14.214090 40 1 0 0.599916 10.240734 12.676275 41 1 0 1.258082 9.368508 10.456537 42 1 0 4.749549 8.536201 5.018570 43 1 0 5.061618 6.838373 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847094 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008272 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325027 14.566545 11.557791 11.686986 11.588166 11 C 7.252866 5.104797 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322085 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054426 4.884879 4.846670 25 C 3.984066 9.734892 7.056298 6.340606 6.278204 26 C 4.669519 10.803789 8.406157 7.283019 7.187349 27 C 6.044476 11.975358 9.418766 8.619476 8.515885 28 C 6.747293 12.183397 9.274124 9.108668 9.022126 29 C 6.300291 11.252806 8.073993 8.381675 8.323717 30 C 4.995343 10.001185 6.874165 7.001872 6.960200 31 C 8.169614 13.489640 10.517252 10.531444 10.437390 32 H 8.280940 5.347732 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348768 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378089 10.835392 8.786183 7.124109 7.015243 39 H 6.728628 12.826728 10.440967 9.400147 9.280528 40 H 7.132649 11.610330 8.207757 9.011880 8.966815 41 H 4.947326 9.335828 5.936807 6.572643 6.563637 42 H 4.910454 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256894 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177075 2.852587 4.620137 12.010650 16 C 4.125922 3.704905 3.434648 5.553263 12.861414 17 C 4.734511 4.266388 4.385355 6.594225 13.649165 18 C 5.438493 4.452884 4.868293 6.833473 13.621776 19 C 5.489443 3.987368 4.445072 6.121519 12.858653 20 C 4.917707 3.302698 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019269 1.337936 6.840371 25 C 10.282852 9.281673 8.378389 2.432346 5.372533 26 C 11.299953 10.457685 9.470562 3.707680 4.818551 27 C 12.611914 11.669991 10.732538 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127147 10.815416 10.104220 4.203851 3.501967 30 C 10.759380 9.499833 8.756145 2.822591 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242830 5.345091 5.871980 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686680 38 H 11.165194 10.529769 9.450554 4.062803 5.616180 39 H 13.422013 12.580593 11.592801 5.805941 3.478751 40 H 12.606888 11.147343 10.546483 4.840098 3.483368 41 H 10.142610 8.740625 8.105189 2.458457 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652163 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777897 5.732281 25 C 10.334507 9.063664 7.020493 6.142932 7.002075 26 C 11.461004 10.047415 8.136058 7.274067 8.207309 27 C 12.716315 11.365983 9.369622 8.529810 9.398745 28 C 12.955046 11.788191 9.628093 8.811059 9.549138 29 C 11.975871 10.968652 8.711512 7.909244 8.541215 30 C 10.638032 9.598373 7.372897 6.539487 7.214834 31 C 14.323209 13.195161 10.999329 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656445 7.964418 6.560899 5.662737 6.774210 38 H 11.453029 9.893881 8.174715 7.318417 8.343831 39 H 13.594585 12.159147 10.247215 9.414887 10.327651 40 H 12.347317 11.495640 9.162507 8.401536 8.912021 41 H 9.913358 9.037576 6.737321 5.927986 6.480439 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384472 26 C 8.932692 9.965336 10.302351 9.705136 8.691420 27 C 10.153939 11.123626 11.369519 10.729151 9.772014 28 C 10.391220 11.259809 11.335119 10.601963 9.725826 29 C 9.455904 10.260491 10.221268 9.417123 8.582261 30 C 8.134825 8.996839 9.025947 8.239245 7.335581 31 C 11.748575 12.569064 12.582934 11.830869 11.007347 32 H 4.706573 4.813956 5.007572 4.962009 4.780689 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761681 7.655359 38 H 8.973309 10.074153 10.549251 10.039878 8.983865 39 H 11.031511 12.025113 12.331267 11.733332 10.765468 40 H 9.872043 10.579107 10.399844 9.532352 8.788151 41 H 7.472504 8.266548 8.182475 7.322488 6.456850 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011413 4.719848 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454688 5.534327 4.955936 3.747019 2.414340 30 C 5.092272 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753984 34 H 3.869497 4.581444 6.217316 6.556874 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192239 4.832314 2.704944 2.735572 2.158525 39 H 8.138343 6.859894 5.045625 4.640085 3.394282 40 H 6.933627 6.173889 5.897972 4.612335 3.394989 41 H 4.460965 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434493 13.670143 13.854999 12.829424 11.508832 33 H 9.625369 10.974688 11.514452 10.804058 9.431879 34 H 8.922478 10.199197 10.576860 9.754729 8.413735 35 H 11.135137 12.155769 12.068023 10.938070 9.798263 36 H 6.238318 7.306447 7.293368 6.203429 4.908005 37 H 2.876397 4.206575 5.251151 5.289072 4.302194 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292280 9.440323 9.551290 8.536412 7.252283 43 H 7.806079 9.058912 9.422072 8.615471 7.289888 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989876 3.570839 0.000000 35 H 13.271844 5.609247 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821173 37 H 6.581518 10.688773 7.349304 6.961829 10.046828 38 H 4.567918 12.460963 9.366737 8.833862 11.410894 39 H 2.664446 14.569347 11.702440 11.008871 13.118446 40 H 2.667201 13.146645 11.418675 10.270983 11.058498 41 H 4.585073 10.736525 8.980984 7.865086 8.942048 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590571 2.205560 0.000000 39 H 8.304420 4.648919 2.447808 0.000000 40 H 6.525627 6.310318 4.944784 4.290253 0.000000 41 H 4.099302 4.782053 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459084 10.369249 8.874984 43 H 3.380085 6.114650 7.755281 9.875817 9.147337 41 42 43 41 H 0.000000 42 H 6.515717 0.000000 43 H 6.776016 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051867588 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 = 2822.8699690853 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000020 0.000011 -0.000006 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1776. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2051 648. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2649 587. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 Conv=0.35D-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 -0.000000480 -0.000000128 -0.000000266 2 9 -0.000001636 0.000001448 0.000000646 3 9 0.000000263 -0.000000035 0.000000070 4 8 -0.000001087 0.000000020 -0.000000392 5 1 -0.000001171 0.000000328 -0.000000140 6 7 -0.000001956 -0.000000238 -0.000000935 7 7 -0.000001007 -0.000000358 -0.000000671 8 7 -0.000001101 -0.000000419 -0.000000772 9 7 0.000000580 -0.000000140 0.000000086 10 7 0.000003107 -0.000000317 0.000000852 11 6 -0.000001610 -0.000000250 -0.000000778 12 6 -0.000001711 -0.000000356 -0.000000919 13 6 -0.000000625 -0.000000516 -0.000000670 14 6 -0.000000603 -0.000000048 -0.000000283 15 6 -0.000000624 0.000000333 0.000000083 16 6 -0.000001108 0.000000740 0.000000233 17 6 -0.000001149 0.000001123 0.000000525 18 6 -0.000000702 0.000001092 0.000000694 19 6 -0.000000242 0.000000742 0.000000513 20 6 -0.000000198 0.000000329 0.000000240 21 6 -0.000000045 -0.000000096 -0.000000104 22 6 0.000000012 -0.000000125 -0.000000083 23 6 -0.000000015 -0.000000178 -0.000000159 24 6 0.000000583 -0.000000174 0.000000053 25 6 0.000001097 -0.000000206 0.000000219 26 6 0.000001111 -0.000000273 0.000000176 27 6 0.000001620 -0.000000303 0.000000335 28 6 0.000002140 -0.000000264 0.000000557 29 6 0.000002141 -0.000000197 0.000000602 30 6 0.000001620 -0.000000173 0.000000431 31 6 0.000002671 -0.000000286 0.000000730 32 1 -0.000001662 -0.000000164 -0.000000742 33 1 -0.000001853 -0.000000395 -0.000001011 34 1 -0.000001492 0.000000743 0.000000096 35 1 -0.000000710 0.000001418 0.000000960 36 1 0.000000351 -0.000000126 0.000000021 37 1 -0.000000113 -0.000000184 -0.000000205 38 1 0.000000714 -0.000000296 0.000000008 39 1 0.000001631 -0.000000345 0.000000297 40 1 0.000002535 -0.000000173 0.000000769 41 1 0.000001613 -0.000000127 0.000000476 42 1 -0.000000224 -0.000000634 -0.000000624 43 1 -0.000000665 -0.000000793 -0.000000916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000033 RMS 0.000000009 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= 5.00D-11 DEPred=-1.36D-12 R=-3.67D+01 Trust test=-3.67D+01 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.61219900D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 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2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 -0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 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-3.10149 0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10669 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07504 -0.00000 0.00000 -0.00002 -0.00002 -3.07506 D80 0.06710 -0.00000 0.00000 -0.00002 -0.00002 0.06708 D81 0.07814 -0.00000 0.00000 -0.00002 -0.00002 0.07812 D82 -3.06290 -0.00000 0.00000 -0.00002 -0.00002 -3.06292 D83 -3.13840 0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.258224D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233484 5.334818 7.763217 2 9 0 -0.209881 7.357446 1.458847 3 9 0 3.035383 10.100013 4.839442 4 8 0 2.786683 5.893094 5.091417 5 1 0 1.841223 5.708166 5.039602 6 7 0 4.846991 6.242495 1.499958 7 7 0 4.806159 8.242556 2.548194 8 7 0 4.711676 7.233166 3.441761 9 7 0 1.918374 7.707936 8.768187 10 7 0 -0.159769 9.190524 15.909506 11 6 0 4.889049 7.595872 1.403997 12 6 0 4.725134 6.052925 2.797279 13 6 0 4.466993 7.506995 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077011 8.054423 4.163792 16 6 0 1.283489 7.344921 3.263292 17 6 0 0.549883 8.050012 2.326601 18 6 0 0.525038 9.443451 2.307307 19 6 0 1.348608 10.127431 3.174046 20 6 0 2.124184 9.440047 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252298 7.097362 7.625953 23 6 0 1.777289 5.495467 9.377439 24 6 0 1.657976 6.836584 9.749517 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068356 6.441362 12.147558 27 6 0 0.700271 6.918350 13.391484 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732289 9.179790 12.523078 30 6 0 1.099830 8.692675 11.283597 31 6 0 0.149369 8.788417 14.867562 32 1 0 4.989778 8.118164 0.467342 33 1 0 4.646982 5.111131 3.311737 34 1 0 1.269198 6.266397 3.229063 35 1 0 -0.182944 9.937119 1.649701 36 1 0 2.643800 8.886338 6.628800 37 1 0 1.608250 4.622605 9.985546 38 1 0 1.201684 5.377079 12.017776 39 1 0 0.545642 6.235928 14.214080 40 1 0 0.599957 10.240738 12.676284 41 1 0 1.258123 9.368511 10.456547 42 1 0 4.749546 8.536206 5.018569 43 1 0 5.061620 6.838379 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331054 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325028 14.566544 11.557789 11.686987 11.588166 11 C 7.252866 5.104796 4.637789 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170585 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054425 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803779 8.406158 7.283019 7.187346 27 C 6.044477 11.975350 9.418766 8.619476 8.515882 28 C 6.747294 12.183396 9.274122 9.108669 9.022126 29 C 6.300291 11.252814 8.073990 8.381675 8.323720 30 C 4.995343 10.001195 6.874162 7.001872 6.960203 31 C 8.169614 13.489639 10.517250 10.531444 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348768 34 H 4.728239 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835375 8.786185 7.124110 7.015237 39 H 6.728629 12.826714 10.440968 9.400148 9.280523 40 H 7.132650 11.610345 8.207753 9.011880 8.966820 41 H 4.947326 9.335846 5.936802 6.572643 6.563644 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033138 0.000000 10 N 15.536846 14.285788 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121879 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434647 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594226 13.649164 18 C 5.438493 4.452883 4.868293 6.833473 13.621774 19 C 5.489443 3.987368 4.445072 6.121519 12.858651 20 C 4.917707 3.302698 3.456259 5.022379 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299957 10.457689 9.470567 3.707680 4.818551 27 C 12.611917 11.669994 10.732542 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127145 10.815412 10.104216 4.203851 3.501967 30 C 10.759377 9.499829 8.756140 2.822590 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313437 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242829 5.345090 5.871980 7.749686 14.279355 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686681 38 H 11.165201 10.529776 9.450563 4.062804 5.616180 39 H 13.422017 12.580598 11.592807 5.805942 3.478751 40 H 12.606884 11.147335 10.546475 4.840097 3.483368 41 H 10.142605 8.740617 8.105180 2.458455 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652162 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981317 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461007 10.047419 8.136064 7.274068 8.207306 27 C 12.716318 11.365987 9.369627 8.529811 9.398743 28 C 12.955046 11.788191 9.628092 8.811058 9.549138 29 C 11.975868 10.968649 8.711507 7.909243 8.541216 30 C 10.638029 9.598370 7.372891 6.539486 7.214837 31 C 14.323209 13.195161 10.999328 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075988 2.843494 3.317129 3.999215 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964419 6.560899 5.662737 6.774210 38 H 11.453035 9.893889 8.174726 7.318419 8.343826 39 H 13.594589 12.159153 10.247222 9.414888 10.327647 40 H 12.347311 11.495634 9.162498 8.401534 8.912025 41 H 9.913351 9.037570 6.737310 5.927984 6.480445 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516884 7.602629 7.966542 7.359498 6.275647 25 C 7.817182 8.813711 9.057129 8.390307 7.384471 26 C 8.932687 9.965328 10.302343 9.705131 8.691417 27 C 10.153934 11.123619 11.369512 10.729146 9.772011 28 C 10.391219 11.259809 11.335118 10.601962 9.725825 29 C 9.455908 10.260498 10.221274 9.417126 8.582262 30 C 8.134831 8.996846 9.025953 8.239249 7.335583 31 C 11.748574 12.569063 12.582933 11.830868 11.007345 32 H 4.706572 4.813954 5.007570 4.962008 4.780689 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973299 10.074140 10.549239 10.039870 8.983861 39 H 11.031503 12.025102 12.331256 11.733324 10.765464 40 H 9.872052 10.579118 10.399854 9.532358 8.788153 41 H 7.472515 8.266563 8.182490 7.322497 6.456854 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011414 4.719848 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454686 5.534326 4.955937 3.747019 2.414340 30 C 5.092271 4.153501 3.783455 2.471842 1.397876 31 C 8.775263 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753985 34 H 3.869497 4.581444 6.217316 6.556874 7.921771 35 H 5.999229 7.050548 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192242 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640085 3.394282 40 H 6.933624 6.173888 5.897973 4.612335 3.394989 41 H 4.460962 3.762814 4.053946 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709090 32 H 12.434495 13.670145 13.854998 12.829421 11.508829 33 H 9.625373 10.974692 11.514452 10.804055 9.431877 34 H 8.922472 10.199192 10.576860 9.754735 8.413741 35 H 11.135128 12.155760 12.068022 10.938077 9.798271 36 H 6.238319 7.306447 7.293367 6.203426 4.908002 37 H 2.876397 4.206576 5.251153 5.289075 4.302196 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292287 9.440328 9.551289 8.536405 7.252275 43 H 7.806087 9.058919 9.422073 8.615464 7.289880 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961156 4.989875 3.570840 0.000000 35 H 13.271842 5.609245 7.027141 4.251742 0.000000 36 H 8.608657 6.637566 5.409976 4.506865 5.821173 37 H 6.581520 10.688773 7.349304 6.961829 10.046828 38 H 4.567918 12.460969 9.366746 8.833851 11.410879 39 H 2.664446 14.569350 11.702446 11.008863 13.118433 40 H 2.667201 13.146640 11.418670 10.270992 11.058511 41 H 4.585073 10.736519 8.980978 7.865098 8.942065 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590574 2.205558 0.000000 39 H 8.304421 4.648919 2.447808 0.000000 40 H 6.525623 6.310320 4.944784 4.290253 0.000000 41 H 4.099297 4.782055 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459097 10.369259 8.874972 43 H 3.380085 6.114650 7.755297 9.875829 9.147325 41 42 43 41 H 0.000000 42 H 6.515702 0.000000 43 H 6.776001 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051948870 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 = 2822.8699772133 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000020 -0.000011 0.000006 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1691 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2676 237. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 Conv=0.24D-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 -0.000000536 -0.000000127 -0.000000318 2 9 -0.000001631 0.000001458 0.000000654 3 9 0.000000233 -0.000000045 0.000000042 4 8 -0.000001085 0.000000004 -0.000000375 5 1 -0.000001153 0.000000339 -0.000000133 6 7 -0.000002029 -0.000000245 -0.000000923 7 7 -0.000001048 -0.000000350 -0.000000680 8 7 -0.000001113 -0.000000442 -0.000000767 9 7 0.000000562 -0.000000147 0.000000081 10 7 0.000003103 -0.000000312 0.000000864 11 6 -0.000001532 -0.000000236 -0.000000776 12 6 -0.000001669 -0.000000358 -0.000000918 13 6 -0.000000618 -0.000000519 -0.000000667 14 6 -0.000000585 -0.000000077 -0.000000255 15 6 -0.000000634 0.000000390 0.000000080 16 6 -0.000001136 0.000000731 0.000000211 17 6 -0.000001162 0.000001065 0.000000507 18 6 -0.000000688 0.000001117 0.000000692 19 6 -0.000000196 0.000000709 0.000000567 20 6 -0.000000195 0.000000385 0.000000230 21 6 -0.000000037 -0.000000115 -0.000000107 22 6 0.000000066 -0.000000107 -0.000000085 23 6 0.000000025 -0.000000161 -0.000000129 24 6 0.000000536 -0.000000176 0.000000054 25 6 0.000001106 -0.000000208 0.000000226 26 6 0.000001114 -0.000000265 0.000000172 27 6 0.000001634 -0.000000289 0.000000339 28 6 0.000002141 -0.000000261 0.000000547 29 6 0.000002128 -0.000000207 0.000000602 30 6 0.000001615 -0.000000176 0.000000444 31 6 0.000002676 -0.000000298 0.000000709 32 1 -0.000001664 -0.000000163 -0.000000744 33 1 -0.000001857 -0.000000392 -0.000001007 34 1 -0.000001493 0.000000746 0.000000094 35 1 -0.000000726 0.000001423 0.000000949 36 1 0.000000356 -0.000000126 0.000000019 37 1 -0.000000111 -0.000000190 -0.000000197 38 1 0.000000726 -0.000000300 0.000000006 39 1 0.000001637 -0.000000344 0.000000299 40 1 0.000002530 -0.000000180 0.000000767 41 1 0.000001602 -0.000000128 0.000000472 42 1 -0.000000223 -0.000000635 -0.000000623 43 1 -0.000000668 -0.000000789 -0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000031 RMS 0.000000009 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= -2.14D-11 DEPred=-1.26D-12 R= 1.70D+01 Trust test= 1.70D+01 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.46490416D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 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2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23218 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10601 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 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0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97014 0.00000 0.00000 -0.00000 -0.00000 -1.97014 D48 1.19028 0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21914 0.00000 0.00000 -0.00000 -0.00000 2.21914 D50 -0.90362 0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D54 3.04243 0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 -0.00000 0.00000 -0.00000 -0.00000 0.04918 D56 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D57 -3.00153 0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 -0.00000 0.00000 -0.00000 -0.00000 0.08644 D59 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 0.00000 0.00000 0.06371 D62 -3.13765 0.00000 0.00000 0.00000 0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10669 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07506 0.00000 0.00000 0.00002 0.00002 -3.07504 D80 0.06708 0.00000 0.00000 0.00002 0.00002 0.06710 D81 0.07812 0.00000 0.00000 0.00002 0.00002 0.07814 D82 -3.06292 0.00000 0.00000 0.00002 0.00002 -3.06290 D83 -3.13840 -0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.154533D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233476 5.334818 7.763215 2 9 0 -0.209881 7.357456 1.458846 3 9 0 3.035390 10.100013 4.839443 4 8 0 2.786679 5.893094 5.091417 5 1 0 1.841219 5.708168 5.039601 6 7 0 4.846988 6.242490 1.499958 7 7 0 4.806162 8.242551 2.548195 8 7 0 4.711675 7.233161 3.441762 9 7 0 1.918374 7.707937 8.768186 10 7 0 -0.159768 9.190522 15.909507 11 6 0 4.889051 7.595867 1.403998 12 6 0 4.725131 6.052921 2.797279 13 6 0 4.466993 7.506991 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077013 8.054426 4.163792 16 6 0 1.283489 7.344926 3.263291 17 6 0 0.549885 8.050019 2.326601 18 6 0 0.525044 9.443458 2.307307 19 6 0 1.348616 10.127436 3.174047 20 6 0 2.124190 9.440049 4.058440 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252296 7.097362 7.625952 23 6 0 1.777283 5.495467 9.377438 24 6 0 1.657974 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068378 6.441364 12.147563 27 6 0 0.700293 6.918351 13.391489 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732267 9.179788 12.523073 30 6 0 1.099808 8.692673 11.283592 31 6 0 0.149370 8.788416 14.867563 32 1 0 4.989782 8.118159 0.467343 33 1 0 4.646975 5.111126 3.311737 34 1 0 1.269195 6.266402 3.229062 35 1 0 -0.182937 9.937129 1.649701 36 1 0 2.643803 8.886338 6.628801 37 1 0 1.608240 4.622606 9.985544 38 1 0 1.201724 5.377082 12.017785 39 1 0 0.545681 6.235930 14.214090 40 1 0 0.599918 10.240734 12.676275 41 1 0 1.258084 9.368508 10.456537 42 1 0 4.749549 8.536201 5.018570 43 1 0 5.061618 6.838373 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847094 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008272 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325027 14.566545 11.557791 11.686986 11.588166 11 C 7.252866 5.104797 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054426 4.884879 4.846670 25 C 3.984066 9.734892 7.056298 6.340606 6.278204 26 C 4.669519 10.803788 8.406157 7.283019 7.187349 27 C 6.044476 11.975358 9.418766 8.619476 8.515885 28 C 6.747293 12.183397 9.274124 9.108668 9.022126 29 C 6.300291 11.252806 8.073993 8.381675 8.323717 30 C 4.995343 10.001186 6.874165 7.001872 6.960200 31 C 8.169614 13.489640 10.517252 10.531444 10.437390 32 H 8.280940 5.347732 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348768 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378089 10.835391 8.786183 7.124109 7.015243 39 H 6.728628 12.826727 10.440967 9.400147 9.280528 40 H 7.132649 11.610331 8.207757 9.011880 8.966816 41 H 4.947326 9.335829 5.936806 6.572643 6.563638 42 H 4.910454 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256894 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177074 2.852587 4.620137 12.010650 16 C 4.125922 3.704905 3.434648 5.553263 12.861414 17 C 4.734511 4.266388 4.385355 6.594225 13.649165 18 C 5.438493 4.452884 4.868293 6.833473 13.621775 19 C 5.489443 3.987368 4.445072 6.121519 12.858653 20 C 4.917707 3.302698 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019270 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299953 10.457685 9.470562 3.707680 4.818551 27 C 12.611914 11.669991 10.732538 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127147 10.815416 10.104220 4.203851 3.501967 30 C 10.759379 9.499833 8.756144 2.822591 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242830 5.345091 5.871980 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686680 38 H 11.165195 10.529769 9.450554 4.062803 5.616180 39 H 13.422013 12.580593 11.592801 5.805941 3.478751 40 H 12.606888 11.147342 10.546482 4.840098 3.483368 41 H 10.142610 8.740625 8.105189 2.458457 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651190 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652163 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777898 5.732281 25 C 10.334507 9.063664 7.020493 6.142932 7.002075 26 C 11.461005 10.047415 8.136058 7.274067 8.207308 27 C 12.716315 11.365983 9.369622 8.529810 9.398745 28 C 12.955046 11.788191 9.628093 8.811059 9.549138 29 C 11.975871 10.968652 8.711512 7.909244 8.541215 30 C 10.638032 9.598373 7.372897 6.539487 7.214834 31 C 14.323209 13.195161 10.999329 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656445 7.964418 6.560900 5.662737 6.774210 38 H 11.453029 9.893882 8.174716 7.318417 8.343830 39 H 13.594585 12.159147 10.247215 9.414887 10.327651 40 H 12.347317 11.495640 9.162506 8.401536 8.912021 41 H 9.913357 9.037576 6.737320 5.927986 6.480440 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384471 26 C 8.932692 9.965336 10.302350 9.705136 8.691420 27 C 10.153939 11.123626 11.369519 10.729151 9.772014 28 C 10.391220 11.259809 11.335119 10.601963 9.725826 29 C 9.455904 10.260492 10.221268 9.417123 8.582261 30 C 8.134825 8.996839 9.025947 8.239246 7.335581 31 C 11.748575 12.569064 12.582934 11.830869 11.007347 32 H 4.706573 4.813956 5.007572 4.962009 4.780689 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761681 7.655359 38 H 8.973308 10.074153 10.549251 10.039878 8.983865 39 H 11.031510 12.025113 12.331266 11.733331 10.765468 40 H 9.872044 10.579107 10.399844 9.532352 8.788151 41 H 7.472504 8.266549 8.182476 7.322488 6.456850 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011413 4.719848 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454688 5.534327 4.955936 3.747019 2.414340 30 C 5.092272 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753984 34 H 3.869497 4.581444 6.217316 6.556873 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192239 4.832314 2.704944 2.735572 2.158525 39 H 8.138343 6.859894 5.045625 4.640085 3.394282 40 H 6.933627 6.173889 5.897972 4.612335 3.394989 41 H 4.460965 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434493 13.670143 13.854999 12.829424 11.508832 33 H 9.625369 10.974688 11.514452 10.804057 9.431879 34 H 8.922478 10.199197 10.576860 9.754730 8.413735 35 H 11.135137 12.155768 12.068023 10.938070 9.798263 36 H 6.238318 7.306447 7.293368 6.203429 4.908005 37 H 2.876397 4.206575 5.251151 5.289073 4.302194 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292281 9.440323 9.551290 8.536412 7.252282 43 H 7.806079 9.058912 9.422072 8.615470 7.289887 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989876 3.570839 0.000000 35 H 13.271843 5.609246 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821173 37 H 6.581518 10.688773 7.349304 6.961829 10.046827 38 H 4.567918 12.460964 9.366738 8.833861 11.410893 39 H 2.664446 14.569347 11.702440 11.008871 13.118446 40 H 2.667201 13.146645 11.418675 10.270983 11.058498 41 H 4.585073 10.736525 8.980983 7.865087 8.942049 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590571 2.205560 0.000000 39 H 8.304420 4.648919 2.447808 0.000000 40 H 6.525627 6.310318 4.944784 4.290253 0.000000 41 H 4.099302 4.782053 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459085 10.369250 8.874984 43 H 3.380085 6.114650 7.755282 9.875818 9.147336 41 42 43 41 H 0.000000 42 H 6.515716 0.000000 43 H 6.776016 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051879412 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 = 2822.8699702678 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000019 0.000011 -0.000006 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2126 1829. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 1928 1813. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 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 -0.000000483 -0.000000126 -0.000000270 2 9 -0.000001637 0.000001448 0.000000646 3 9 0.000000262 -0.000000036 0.000000068 4 8 -0.000001086 0.000000020 -0.000000391 5 1 -0.000001170 0.000000329 -0.000000139 6 7 -0.000001964 -0.000000237 -0.000000935 7 7 -0.000001006 -0.000000358 -0.000000671 8 7 -0.000001107 -0.000000420 -0.000000774 9 7 0.000000578 -0.000000140 0.000000086 10 7 0.000003107 -0.000000317 0.000000852 11 6 -0.000001606 -0.000000249 -0.000000779 12 6 -0.000001703 -0.000000357 -0.000000917 13 6 -0.000000625 -0.000000516 -0.000000669 14 6 -0.000000604 -0.000000050 -0.000000282 15 6 -0.000000624 0.000000335 0.000000082 16 6 -0.000001110 0.000000740 0.000000232 17 6 -0.000001148 0.000001121 0.000000525 18 6 -0.000000701 0.000001093 0.000000693 19 6 -0.000000241 0.000000740 0.000000514 20 6 -0.000000198 0.000000332 0.000000241 21 6 -0.000000044 -0.000000097 -0.000000104 22 6 0.000000016 -0.000000125 -0.000000084 23 6 -0.000000013 -0.000000178 -0.000000157 24 6 0.000000582 -0.000000174 0.000000053 25 6 0.000001097 -0.000000206 0.000000219 26 6 0.000001111 -0.000000273 0.000000176 27 6 0.000001621 -0.000000303 0.000000335 28 6 0.000002140 -0.000000264 0.000000557 29 6 0.000002141 -0.000000198 0.000000602 30 6 0.000001620 -0.000000173 0.000000431 31 6 0.000002671 -0.000000286 0.000000729 32 1 -0.000001662 -0.000000164 -0.000000742 33 1 -0.000001853 -0.000000394 -0.000001011 34 1 -0.000001492 0.000000744 0.000000096 35 1 -0.000000711 0.000001418 0.000000960 36 1 0.000000351 -0.000000126 0.000000021 37 1 -0.000000113 -0.000000184 -0.000000204 38 1 0.000000715 -0.000000296 0.000000008 39 1 0.000001632 -0.000000345 0.000000297 40 1 0.000002535 -0.000000173 0.000000769 41 1 0.000001612 -0.000000127 0.000000476 42 1 -0.000000225 -0.000000633 -0.000000624 43 1 -0.000000665 -0.000000793 -0.000000916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000030 RMS 0.000000008 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= -1.82D-12 DEPred=-1.15D-12 R= 1.58D+00 Trust test= 1.58D+00 RLast= 4.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.33441827D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 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2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 -0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 -0.00000 0.00000 -0.00000 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1.03035 D45 0.09162 -0.00000 0.00000 0.00000 0.00000 0.09162 D46 -3.03115 0.00000 0.00000 0.00000 0.00000 -3.03115 D47 -1.97014 -0.00000 0.00000 0.00000 0.00000 -1.97014 D48 1.19028 -0.00000 0.00000 0.00000 0.00000 1.19028 D49 2.21914 -0.00000 0.00000 0.00000 0.00000 2.21914 D50 -0.90362 -0.00000 0.00000 0.00000 0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D53 -0.02929 -0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 0.00000 0.00000 3.04243 D55 0.04918 0.00000 0.00000 0.00000 0.00000 0.04918 D56 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00152 0.00000 0.00000 -0.00000 -0.00000 -3.00153 D58 0.08644 0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 0.00000 0.00000 -0.06331 D61 0.06371 -0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D63 -3.10149 0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10669 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07504 -0.00000 0.00000 -0.00002 -0.00002 -3.07506 D80 0.06710 -0.00000 0.00000 -0.00002 -0.00002 0.06708 D81 0.07814 -0.00000 0.00000 -0.00002 -0.00002 0.07812 D82 -3.06290 -0.00000 0.00000 -0.00002 -0.00002 -3.06292 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.064567D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233483 5.334818 7.763217 2 9 0 -0.209881 7.357447 1.458847 3 9 0 3.035383 10.100013 4.839442 4 8 0 2.786683 5.893094 5.091417 5 1 0 1.841223 5.708166 5.039602 6 7 0 4.846990 6.242495 1.499958 7 7 0 4.806159 8.242556 2.548194 8 7 0 4.711676 7.233166 3.441761 9 7 0 1.918374 7.707936 8.768187 10 7 0 -0.159769 9.190524 15.909506 11 6 0 4.889049 7.595872 1.403997 12 6 0 4.725134 6.052925 2.797279 13 6 0 4.466993 7.506995 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077011 8.054423 4.163792 16 6 0 1.283489 7.344921 3.263292 17 6 0 0.549883 8.050012 2.326601 18 6 0 0.525038 9.443451 2.307307 19 6 0 1.348609 10.127431 3.174046 20 6 0 2.124184 9.440047 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252298 7.097362 7.625953 23 6 0 1.777289 5.495467 9.377439 24 6 0 1.657976 6.836584 9.749517 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068357 6.441362 12.147558 27 6 0 0.700272 6.918350 13.391484 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732288 9.179790 12.523078 30 6 0 1.099829 8.692675 11.283597 31 6 0 0.149369 8.788417 14.867562 32 1 0 4.989778 8.118163 0.467342 33 1 0 4.646982 5.111131 3.311737 34 1 0 1.269198 6.266397 3.229063 35 1 0 -0.182944 9.937120 1.649701 36 1 0 2.643800 8.886338 6.628800 37 1 0 1.608249 4.622605 9.985546 38 1 0 1.201686 5.377079 12.017777 39 1 0 0.545643 6.235928 14.214080 40 1 0 0.599955 10.240738 12.676284 41 1 0 1.258121 9.368511 10.456546 42 1 0 4.749547 8.536206 5.018569 43 1 0 5.061620 6.838379 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331054 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325028 14.566544 11.557789 11.686987 11.588166 11 C 7.252866 5.104796 4.637789 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170585 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054425 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803780 8.406158 7.283019 7.187346 27 C 6.044477 11.975350 9.418766 8.619476 8.515882 28 C 6.747293 12.183396 9.274123 9.108668 9.022126 29 C 6.300291 11.252814 8.073990 8.381675 8.323720 30 C 4.995343 10.001194 6.874162 7.001872 6.960203 31 C 8.169614 13.489639 10.517250 10.531444 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348768 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835376 8.786185 7.124110 7.015237 39 H 6.728629 12.826714 10.440968 9.400148 9.280523 40 H 7.132650 11.610344 8.207753 9.011880 8.966820 41 H 4.947326 9.335845 5.936802 6.572643 6.563644 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033138 0.000000 10 N 15.536846 14.285788 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434647 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594225 13.649164 18 C 5.438493 4.452883 4.868293 6.833473 13.621774 19 C 5.489443 3.987368 4.445072 6.121519 12.858651 20 C 4.917707 3.302698 3.456259 5.022378 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299956 10.457689 9.470566 3.707680 4.818551 27 C 12.611917 11.669994 10.732542 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127145 10.815412 10.104216 4.203851 3.501967 30 C 10.759377 9.499829 8.756140 2.822590 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313437 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242829 5.345090 5.871980 7.749686 14.279355 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686681 38 H 11.165201 10.529776 9.450562 4.062804 5.616180 39 H 13.422017 12.580598 11.592807 5.805942 3.478751 40 H 12.606884 11.147336 10.546476 4.840097 3.483368 41 H 10.142605 8.740617 8.105181 2.458455 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652162 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981317 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461007 10.047419 8.136064 7.274068 8.207306 27 C 12.716317 11.365987 9.369627 8.529811 9.398743 28 C 12.955046 11.788191 9.628093 8.811058 9.549138 29 C 11.975868 10.968649 8.711507 7.909243 8.541216 30 C 10.638029 9.598370 7.372892 6.539486 7.214837 31 C 14.323209 13.195161 10.999328 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075988 2.843494 3.317129 3.999215 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964419 6.560899 5.662737 6.774210 38 H 11.453035 9.893889 8.174726 7.318419 8.343826 39 H 13.594589 12.159153 10.247222 9.414888 10.327647 40 H 12.347311 11.495635 9.162498 8.401534 8.912024 41 H 9.913352 9.037570 6.737310 5.927984 6.480444 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516884 7.602629 7.966542 7.359498 6.275647 25 C 7.817182 8.813711 9.057129 8.390307 7.384471 26 C 8.932687 9.965329 10.302343 9.705131 8.691417 27 C 10.153934 11.123619 11.369512 10.729146 9.772011 28 C 10.391219 11.259809 11.335118 10.601962 9.725825 29 C 9.455908 10.260497 10.221273 9.417126 8.582262 30 C 8.134831 8.996846 9.025953 8.239249 7.335583 31 C 11.748574 12.569063 12.582933 11.830868 11.007345 32 H 4.706572 4.813955 5.007570 4.962008 4.780689 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973299 10.074140 10.549239 10.039871 8.983861 39 H 11.031503 12.025102 12.331256 11.733324 10.765464 40 H 9.872051 10.579117 10.399854 9.532357 8.788153 41 H 7.472515 8.266563 8.182489 7.322497 6.456854 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011414 4.719848 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454687 5.534326 4.955937 3.747019 2.414340 30 C 5.092271 4.153501 3.783455 2.471842 1.397876 31 C 8.775263 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753985 34 H 3.869497 4.581444 6.217316 6.556873 7.921770 35 H 5.999229 7.050547 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192241 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640085 3.394282 40 H 6.933625 6.173888 5.897973 4.612335 3.394989 41 H 4.460962 3.762814 4.053946 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709090 32 H 12.434495 13.670145 13.854998 12.829421 11.508829 33 H 9.625373 10.974692 11.514452 10.804055 9.431877 34 H 8.922472 10.199192 10.576860 9.754734 8.413741 35 H 11.135129 12.155760 12.068022 10.938076 9.798270 36 H 6.238319 7.306447 7.293367 6.203426 4.908002 37 H 2.876397 4.206576 5.251153 5.289075 4.302196 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292287 9.440328 9.551289 8.536405 7.252275 43 H 7.806087 9.058919 9.422073 8.615464 7.289880 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961156 4.989875 3.570840 0.000000 35 H 13.271842 5.609245 7.027141 4.251742 0.000000 36 H 8.608657 6.637566 5.409976 4.506865 5.821173 37 H 6.581520 10.688773 7.349304 6.961829 10.046827 38 H 4.567918 12.460969 9.366745 8.833852 11.410879 39 H 2.664446 14.569350 11.702446 11.008863 13.118433 40 H 2.667201 13.146640 11.418670 10.270991 11.058510 41 H 4.585073 10.736519 8.980978 7.865097 8.942064 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590574 2.205558 0.000000 39 H 8.304421 4.648919 2.447808 0.000000 40 H 6.525623 6.310320 4.944784 4.290253 0.000000 41 H 4.099297 4.782055 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459096 10.369258 8.874973 43 H 3.380085 6.114650 7.755296 9.875829 9.147325 41 42 43 41 H 0.000000 42 H 6.515703 0.000000 43 H 6.776001 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051965761 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 = 2822.8699789024 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000018 -0.000010 0.000006 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2483. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2145 410. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2483. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1691 219. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 Conv=0.22D-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 -0.000000533 -0.000000128 -0.000000315 2 9 -0.000001631 0.000001458 0.000000653 3 9 0.000000234 -0.000000044 0.000000044 4 8 -0.000001086 0.000000004 -0.000000376 5 1 -0.000001154 0.000000339 -0.000000133 6 7 -0.000002022 -0.000000245 -0.000000924 7 7 -0.000001049 -0.000000351 -0.000000680 8 7 -0.000001109 -0.000000441 -0.000000767 9 7 0.000000564 -0.000000146 0.000000082 10 7 0.000003103 -0.000000312 0.000000863 11 6 -0.000001536 -0.000000237 -0.000000776 12 6 -0.000001675 -0.000000357 -0.000000920 13 6 -0.000000617 -0.000000519 -0.000000667 14 6 -0.000000585 -0.000000075 -0.000000256 15 6 -0.000000634 0.000000388 0.000000080 16 6 -0.000001135 0.000000732 0.000000212 17 6 -0.000001162 0.000001068 0.000000508 18 6 -0.000000689 0.000001116 0.000000693 19 6 -0.000000198 0.000000710 0.000000565 20 6 -0.000000195 0.000000383 0.000000230 21 6 -0.000000038 -0.000000114 -0.000000107 22 6 0.000000063 -0.000000108 -0.000000085 23 6 0.000000024 -0.000000162 -0.000000131 24 6 0.000000538 -0.000000176 0.000000054 25 6 0.000001105 -0.000000208 0.000000225 26 6 0.000001114 -0.000000265 0.000000172 27 6 0.000001633 -0.000000289 0.000000339 28 6 0.000002141 -0.000000261 0.000000548 29 6 0.000002128 -0.000000207 0.000000602 30 6 0.000001615 -0.000000176 0.000000443 31 6 0.000002676 -0.000000297 0.000000710 32 1 -0.000001664 -0.000000163 -0.000000744 33 1 -0.000001857 -0.000000392 -0.000001008 34 1 -0.000001493 0.000000745 0.000000095 35 1 -0.000000725 0.000001423 0.000000950 36 1 0.000000356 -0.000000126 0.000000019 37 1 -0.000000111 -0.000000190 -0.000000197 38 1 0.000000725 -0.000000299 0.000000006 39 1 0.000001637 -0.000000344 0.000000299 40 1 0.000002530 -0.000000180 0.000000767 41 1 0.000001603 -0.000000128 0.000000472 42 1 -0.000000223 -0.000000635 -0.000000623 43 1 -0.000000668 -0.000000789 -0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000029 RMS 0.000000008 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= 1.64D-11 DEPred=-1.06D-12 R=-1.54D+01 Trust test=-1.54D+01 RLast= 4.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.21792209D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 -0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 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2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23219 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10601 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 0.00000 0.00000 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0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97014 0.00000 0.00000 -0.00000 -0.00000 -1.97014 D48 1.19028 0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21914 0.00000 0.00000 -0.00000 -0.00000 2.21914 D50 -0.90362 0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D54 3.04243 0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 -0.00000 0.00000 -0.00000 -0.00000 0.04918 D56 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D57 -3.00153 -0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 -0.00000 0.00000 -0.00000 -0.00000 0.08644 D59 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 0.00000 0.00000 0.06371 D62 -3.13765 0.00000 0.00000 0.00000 0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10669 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07506 0.00000 0.00000 0.00002 0.00002 -3.07505 D80 0.06708 0.00000 0.00000 0.00002 0.00002 0.06710 D81 0.07812 0.00000 0.00000 0.00002 0.00002 0.07814 D82 -3.06292 0.00000 0.00000 0.00002 0.00002 -3.06290 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.766202D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233477 5.334818 7.763215 2 9 0 -0.209881 7.357456 1.458846 3 9 0 3.035390 10.100013 4.839443 4 8 0 2.786679 5.893094 5.091417 5 1 0 1.841219 5.708168 5.039601 6 7 0 4.846988 6.242490 1.499958 7 7 0 4.806162 8.242551 2.548195 8 7 0 4.711675 7.233161 3.441762 9 7 0 1.918374 7.707937 8.768186 10 7 0 -0.159768 9.190522 15.909507 11 6 0 4.889051 7.595867 1.403998 12 6 0 4.725131 6.052921 2.797279 13 6 0 4.466993 7.506991 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077013 8.054426 4.163792 16 6 0 1.283489 7.344926 3.263291 17 6 0 0.549885 8.050019 2.326601 18 6 0 0.525044 9.443458 2.307307 19 6 0 1.348616 10.127436 3.174047 20 6 0 2.124189 9.440049 4.058440 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252296 7.097362 7.625953 23 6 0 1.777283 5.495467 9.377438 24 6 0 1.657974 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068377 6.441363 12.147563 27 6 0 0.700292 6.918351 13.391489 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732268 9.179788 12.523073 30 6 0 1.099809 8.692673 11.283592 31 6 0 0.149370 8.788416 14.867562 32 1 0 4.989782 8.118159 0.467342 33 1 0 4.646976 5.111127 3.311737 34 1 0 1.269195 6.266402 3.229062 35 1 0 -0.182937 9.937129 1.649701 36 1 0 2.643803 8.886338 6.628801 37 1 0 1.608240 4.622606 9.985544 38 1 0 1.201722 5.377082 12.017785 39 1 0 0.545679 6.235930 14.214089 40 1 0 0.599920 10.240734 12.676276 41 1 0 1.258085 9.368509 10.456538 42 1 0 4.749549 8.536201 5.018570 43 1 0 5.061618 6.838373 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847094 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008272 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325027 14.566545 11.557790 11.686986 11.588166 11 C 7.252866 5.104797 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054426 4.884879 4.846670 25 C 3.984066 9.734891 7.056298 6.340606 6.278204 26 C 4.669519 10.803788 8.406157 7.283019 7.187349 27 C 6.044476 11.975358 9.418766 8.619476 8.515885 28 C 6.747293 12.183397 9.274124 9.108668 9.022126 29 C 6.300291 11.252806 8.073993 8.381675 8.323717 30 C 4.995343 10.001186 6.874165 7.001872 6.960200 31 C 8.169614 13.489640 10.517252 10.531444 10.437390 32 H 8.280940 5.347732 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348768 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378089 10.835391 8.786183 7.124109 7.015243 39 H 6.728628 12.826727 10.440967 9.400147 9.280528 40 H 7.132649 11.610332 8.207757 9.011880 8.966816 41 H 4.947326 9.335829 5.936806 6.572643 6.563638 42 H 4.910454 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256894 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177074 2.852587 4.620137 12.010650 16 C 4.125922 3.704905 3.434648 5.553263 12.861414 17 C 4.734511 4.266388 4.385355 6.594225 13.649164 18 C 5.438493 4.452884 4.868293 6.833473 13.621775 19 C 5.489443 3.987368 4.445072 6.121519 12.858653 20 C 4.917707 3.302698 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019270 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299953 10.457686 9.470562 3.707680 4.818551 27 C 12.611914 11.669991 10.732538 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127147 10.815416 10.104220 4.203851 3.501967 30 C 10.759379 9.499833 8.756144 2.822591 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242830 5.345091 5.871980 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686680 38 H 11.165195 10.529769 9.450554 4.062803 5.616180 39 H 13.422013 12.580594 11.592801 5.805941 3.478751 40 H 12.606888 11.147342 10.546482 4.840098 3.483368 41 H 10.142610 8.740624 8.105188 2.458457 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652163 4.681713 3.823938 2.389019 18 C 4.824326 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777898 5.732281 25 C 10.334507 9.063664 7.020493 6.142932 7.002075 26 C 11.461005 10.047415 8.136059 7.274067 8.207308 27 C 12.716315 11.365983 9.369622 8.529810 9.398745 28 C 12.955046 11.788191 9.628093 8.811059 9.549138 29 C 11.975871 10.968652 8.711512 7.909244 8.541215 30 C 10.638032 9.598373 7.372897 6.539487 7.214834 31 C 14.323209 13.195161 10.999329 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656445 7.964418 6.560900 5.662737 6.774210 38 H 11.453029 9.893882 8.174716 7.318417 8.343830 39 H 13.594585 12.159147 10.247215 9.414887 10.327651 40 H 12.347317 11.495640 9.162506 8.401536 8.912021 41 H 9.913357 9.037575 6.737320 5.927986 6.480440 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384471 26 C 8.932692 9.965335 10.302350 9.705135 8.691420 27 C 10.153939 11.123626 11.369519 10.729150 9.772014 28 C 10.391220 11.259809 11.335119 10.601963 9.725826 29 C 9.455904 10.260492 10.221268 9.417123 8.582261 30 C 8.134826 8.996839 9.025947 8.239246 7.335581 31 C 11.748574 12.569064 12.582934 11.830869 11.007346 32 H 4.706573 4.813956 5.007571 4.962009 4.780689 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973308 10.074152 10.549250 10.039878 8.983865 39 H 11.031510 12.025112 12.331266 11.733331 10.765468 40 H 9.872044 10.579108 10.399844 9.532352 8.788151 41 H 7.472505 8.266550 8.182477 7.322488 6.456850 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011413 4.719848 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454688 5.534327 4.955936 3.747019 2.414340 30 C 5.092272 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753984 34 H 3.869497 4.581444 6.217316 6.556873 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192239 4.832314 2.704944 2.735572 2.158525 39 H 8.138343 6.859894 5.045625 4.640085 3.394282 40 H 6.933627 6.173889 5.897972 4.612335 3.394989 41 H 4.460965 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434493 13.670144 13.854999 12.829424 11.508832 33 H 9.625369 10.974688 11.514452 10.804057 9.431879 34 H 8.922477 10.199197 10.576860 9.754730 8.413735 35 H 11.135137 12.155768 12.068023 10.938070 9.798263 36 H 6.238318 7.306447 7.293368 6.203429 4.908005 37 H 2.876397 4.206575 5.251151 5.289073 4.302194 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292281 9.440323 9.551290 8.536412 7.252282 43 H 7.806079 9.058913 9.422072 8.615470 7.289887 31 32 33 34 35 31 C 0.000000 32 H 15.206748 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989876 3.570839 0.000000 35 H 13.271843 5.609246 7.027141 4.251742 0.000000 36 H 8.608658 6.637566 5.409975 4.506865 5.821173 37 H 6.581518 10.688773 7.349304 6.961829 10.046827 38 H 4.567918 12.460964 9.366738 8.833861 11.410893 39 H 2.664446 14.569347 11.702440 11.008871 13.118445 40 H 2.667201 13.146645 11.418675 10.270983 11.058498 41 H 4.585073 10.736524 8.980983 7.865087 8.942049 42 H 10.873267 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590571 2.205560 0.000000 39 H 8.304420 4.648919 2.447808 0.000000 40 H 6.525627 6.310318 4.944784 4.290253 0.000000 41 H 4.099302 4.782053 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459085 10.369250 8.874983 43 H 3.380085 6.114650 7.755282 9.875818 9.147336 41 42 43 41 H 0.000000 42 H 6.515716 0.000000 43 H 6.776015 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051888983 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 = 2822.8699712248 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000017 0.000010 -0.000005 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 438. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2470 2418. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 438. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3136 511. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000486 -0.000000126 -0.000000272 2 9 -0.000001637 0.000001448 0.000000647 3 9 0.000000261 -0.000000037 0.000000067 4 8 -0.000001085 0.000000020 -0.000000390 5 1 -0.000001170 0.000000330 -0.000000138 6 7 -0.000001969 -0.000000237 -0.000000934 7 7 -0.000001005 -0.000000357 -0.000000672 8 7 -0.000001110 -0.000000422 -0.000000775 9 7 0.000000577 -0.000000140 0.000000086 10 7 0.000003106 -0.000000317 0.000000852 11 6 -0.000001602 -0.000000248 -0.000000779 12 6 -0.000001697 -0.000000358 -0.000000916 13 6 -0.000000625 -0.000000516 -0.000000669 14 6 -0.000000604 -0.000000051 -0.000000281 15 6 -0.000000625 0.000000337 0.000000082 16 6 -0.000001111 0.000000739 0.000000231 17 6 -0.000001148 0.000001119 0.000000525 18 6 -0.000000700 0.000001094 0.000000693 19 6 -0.000000240 0.000000739 0.000000516 20 6 -0.000000198 0.000000335 0.000000241 21 6 -0.000000043 -0.000000098 -0.000000104 22 6 0.000000019 -0.000000124 -0.000000084 23 6 -0.000000011 -0.000000178 -0.000000155 24 6 0.000000581 -0.000000175 0.000000053 25 6 0.000001097 -0.000000206 0.000000220 26 6 0.000001111 -0.000000272 0.000000176 27 6 0.000001621 -0.000000302 0.000000335 28 6 0.000002140 -0.000000264 0.000000556 29 6 0.000002140 -0.000000198 0.000000602 30 6 0.000001620 -0.000000173 0.000000432 31 6 0.000002671 -0.000000287 0.000000729 32 1 -0.000001663 -0.000000164 -0.000000742 33 1 -0.000001853 -0.000000394 -0.000001011 34 1 -0.000001492 0.000000744 0.000000095 35 1 -0.000000711 0.000001418 0.000000959 36 1 0.000000351 -0.000000126 0.000000021 37 1 -0.000000113 -0.000000184 -0.000000204 38 1 0.000000715 -0.000000296 0.000000008 39 1 0.000001632 -0.000000345 0.000000297 40 1 0.000002535 -0.000000173 0.000000769 41 1 0.000001612 -0.000000127 0.000000476 42 1 -0.000000225 -0.000000634 -0.000000624 43 1 -0.000000665 -0.000000793 -0.000000917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003106 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000028 RMS 0.000000008 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 Trust test= 0.00D+00 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.11336523D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 -0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 -0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 -0.00000 0.00000 -0.00000 -0.00000 2.08940 A35 2.12766 0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 -0.00000 -0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19255 A48 2.12215 -0.00000 0.00000 -0.00000 -0.00000 2.12215 A49 1.94960 -0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23219 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08161 A58 2.10467 0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10601 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 -0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 -0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13363 -0.00000 0.00000 0.00000 0.00000 3.13364 D5 -2.85364 -0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 0.00000 0.00000 -0.00000 -0.00000 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 -0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 0.00000 0.00000 -0.00000 -0.00000 -2.45076 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 -0.00000 0.00000 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-3.10149 0.00000 0.00000 -0.00000 -0.00000 -3.10149 D64 0.09958 -0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 -0.00000 -0.00000 0.10070 D66 -2.98142 -0.00000 0.00000 -0.00000 -0.00000 -2.98142 D67 -0.04361 -0.00000 0.00000 0.00000 0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 0.00000 0.00000 3.03706 D70 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09278 -0.00000 0.00000 0.00000 0.00000 0.09278 D72 -3.10669 -0.00000 0.00000 0.00000 0.00000 -3.10669 D73 -3.06735 -0.00000 0.00000 -0.00000 -0.00000 -3.06735 D74 0.01637 -0.00000 0.00000 0.00000 0.00000 0.01637 D75 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D77 -3.12824 0.00000 0.00000 -0.00000 -0.00000 -3.12824 D78 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00234 D79 -3.07505 -0.00000 0.00000 -0.00002 -0.00002 -3.07506 D80 0.06710 -0.00000 0.00000 -0.00002 -0.00002 0.06708 D81 0.07814 -0.00000 0.00000 -0.00002 -0.00002 0.07812 D82 -3.06290 -0.00000 0.00000 -0.00002 -0.00002 -3.06292 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00000 -0.00000 0.00895 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D86 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 0.00000 0.00000 3.13502 D94 -0.00474 0.00000 0.00000 0.00000 0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.998335D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233483 5.334818 7.763217 2 9 0 -0.209881 7.357447 1.458847 3 9 0 3.035383 10.100013 4.839442 4 8 0 2.786683 5.893094 5.091417 5 1 0 1.841223 5.708166 5.039602 6 7 0 4.846990 6.242495 1.499958 7 7 0 4.806159 8.242556 2.548194 8 7 0 4.711676 7.233166 3.441761 9 7 0 1.918374 7.707936 8.768187 10 7 0 -0.159769 9.190524 15.909506 11 6 0 4.889049 7.595871 1.403997 12 6 0 4.725134 6.052925 2.797279 13 6 0 4.466993 7.506995 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077011 8.054424 4.163792 16 6 0 1.283489 7.344921 3.263292 17 6 0 0.549883 8.050012 2.326601 18 6 0 0.525039 9.443451 2.307307 19 6 0 1.348609 10.127432 3.174047 20 6 0 2.124184 9.440047 4.058439 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252298 7.097362 7.625953 23 6 0 1.777288 5.495467 9.377439 24 6 0 1.657976 6.836584 9.749517 25 6 0 1.270650 7.320232 11.080424 26 6 0 1.068358 6.441362 12.147559 27 6 0 0.700273 6.918350 13.391484 28 6 0 0.530013 8.292025 13.583791 29 6 0 0.732287 9.179790 12.523077 30 6 0 1.099828 8.692675 11.283597 31 6 0 0.149369 8.788417 14.867562 32 1 0 4.989778 8.118163 0.467342 33 1 0 4.646982 5.111131 3.311737 34 1 0 1.269198 6.266397 3.229063 35 1 0 -0.182944 9.937120 1.649701 36 1 0 2.643800 8.886338 6.628800 37 1 0 1.608249 4.622605 9.985545 38 1 0 1.201687 5.377079 12.017777 39 1 0 0.545645 6.235928 14.214081 40 1 0 0.599954 10.240738 12.676284 41 1 0 1.258120 9.368511 10.456546 42 1 0 4.749547 8.536206 5.018569 43 1 0 5.061620 6.838379 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221790 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440292 4.008271 4.628292 8 N 5.331054 5.307458 3.603093 2.867535 3.621908 9 N 2.596334 7.620942 4.733368 4.191211 4.231711 10 N 9.325028 14.566544 11.557789 11.686987 11.588166 11 C 7.252866 5.104796 4.637789 4.573452 5.105908 12 C 5.602191 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054425 4.884880 4.846670 25 C 3.984066 9.734891 7.056297 6.340606 6.278204 26 C 4.669519 10.803780 8.406158 7.283019 7.187346 27 C 6.044477 11.975350 9.418766 8.619476 8.515882 28 C 6.747293 12.183396 9.274123 9.108668 9.022126 29 C 6.300291 11.252813 8.073990 8.381675 8.323720 30 C 4.995343 10.001194 6.874163 7.001872 6.960203 31 C 8.169614 13.489639 10.517250 10.531444 10.437390 32 H 8.280940 5.347731 5.182919 5.584500 6.052029 33 H 5.068598 5.662884 5.460776 2.690621 3.348768 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378090 10.835376 8.786185 7.124110 7.015237 39 H 6.728629 12.826715 10.440968 9.400148 9.280523 40 H 7.132650 11.610344 8.207753 9.011880 8.966820 41 H 4.947326 9.335845 5.936803 6.572643 6.563644 42 H 4.910453 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033138 0.000000 10 N 15.536846 14.285788 13.528003 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620137 12.010649 16 C 4.125922 3.704904 3.434648 5.553263 12.861414 17 C 4.734510 4.266387 4.385355 6.594225 13.649164 18 C 5.438493 4.452883 4.868293 6.833473 13.621774 19 C 5.489443 3.987368 4.445072 6.121519 12.858651 20 C 4.917707 3.302698 3.456259 5.022378 12.071722 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845619 2.299155 7.750712 24 C 8.864423 7.984164 7.019270 1.337936 6.840372 25 C 10.282853 9.281673 8.378390 2.432345 5.372534 26 C 11.299956 10.457689 9.470566 3.707680 4.818551 27 C 12.611917 11.669994 10.732542 4.845833 3.498983 28 C 12.994456 11.835213 11.021264 5.045667 2.586899 29 C 12.127145 10.815412 10.104216 4.203851 3.501967 30 C 10.759377 9.499829 8.756140 2.822590 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313437 33 H 2.145351 3.227097 2.126999 6.630350 14.087231 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242829 5.345090 5.871980 7.749686 14.279355 36 H 6.176486 4.662789 4.143224 2.547911 9.699692 37 H 9.225979 8.868194 7.698532 3.331277 7.686681 38 H 11.165200 10.529776 9.450562 4.062804 5.616180 39 H 13.422017 12.580598 11.592807 5.805942 3.478751 40 H 12.606884 11.147336 10.546476 4.840097 3.483368 41 H 10.142605 8.740617 8.105181 2.458455 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964197 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652162 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698573 5.305137 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588276 2.558660 3.596283 23 C 8.813088 7.231809 5.651256 4.719029 5.815514 24 C 8.981317 7.639058 5.702326 4.777898 5.732281 25 C 10.334507 9.063665 7.020493 6.142932 7.002075 26 C 11.461007 10.047419 8.136063 7.274068 8.207306 27 C 12.716317 11.365987 9.369627 8.529811 9.398743 28 C 12.955046 11.788191 9.628093 8.811058 9.549138 29 C 11.975868 10.968649 8.711507 7.909243 8.541216 30 C 10.638029 9.598370 7.372892 6.539486 7.214836 31 C 14.323209 13.195161 10.999328 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706593 33 H 3.141974 1.075988 2.843494 3.317129 3.999215 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907423 2.184688 2.662629 37 H 9.656445 7.964419 6.560900 5.662737 6.774210 38 H 11.453035 9.893889 8.174726 7.318419 8.343826 39 H 13.594589 12.159152 10.247222 9.414888 10.327648 40 H 12.347312 11.495635 9.162498 8.401534 8.912024 41 H 9.913352 9.037570 6.737310 5.927984 6.480444 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460536 4.269864 23 C 6.406802 7.599114 8.193990 7.753769 6.631124 24 C 6.516884 7.602629 7.966542 7.359498 6.275647 25 C 7.817182 8.813711 9.057129 8.390307 7.384471 26 C 8.932687 9.965329 10.302343 9.705131 8.691417 27 C 10.153934 11.123620 11.369513 10.729146 9.772012 28 C 10.391219 11.259809 11.335118 10.601962 9.725825 29 C 9.455908 10.260497 10.221273 9.417126 8.582261 30 C 8.134830 8.996845 9.025953 8.239249 7.335583 31 C 11.748574 12.569063 12.582933 11.830868 11.007345 32 H 4.706572 4.813955 5.007570 4.962008 4.780689 33 H 4.037976 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973300 10.074141 10.549240 10.039871 8.983862 39 H 11.031503 12.025103 12.331256 11.733325 10.765464 40 H 9.872051 10.579117 10.399853 9.532357 8.788153 41 H 7.472514 8.266562 8.182488 7.322496 6.456854 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011414 4.719848 3.011788 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202868 4.253500 2.785636 29 C 6.454687 5.534326 4.955937 3.747019 2.414340 30 C 5.092271 4.153501 3.783455 2.471842 1.397876 31 C 8.775263 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274135 33 H 4.645835 5.319030 6.721279 7.304544 8.753985 34 H 3.869497 4.581444 6.217316 6.556873 7.921770 35 H 5.999228 7.050547 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479496 1.077151 2.227079 2.930857 38 H 6.192241 4.832316 2.704943 2.735572 2.158525 39 H 8.138344 6.859895 5.045625 4.640085 3.394282 40 H 6.933625 6.173888 5.897973 4.612335 3.394989 41 H 4.460963 3.762814 4.053946 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291478 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709090 32 H 12.434495 13.670145 13.854998 12.829421 11.508829 33 H 9.625373 10.974692 11.514452 10.804055 9.431877 34 H 8.922473 10.199192 10.576860 9.754734 8.413740 35 H 11.135129 12.155761 12.068022 10.938076 9.798270 36 H 6.238319 7.306447 7.293367 6.203426 4.908002 37 H 2.876397 4.206576 5.251153 5.289074 4.302196 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386536 2.140716 1.079733 42 H 8.292287 9.440328 9.551289 8.536406 7.252276 43 H 7.806087 9.058919 9.422073 8.615464 7.289880 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933988 4.153353 0.000000 34 H 11.961156 4.989875 3.570840 0.000000 35 H 13.271842 5.609245 7.027141 4.251742 0.000000 36 H 8.608657 6.637566 5.409976 4.506865 5.821173 37 H 6.581520 10.688773 7.349304 6.961829 10.046827 38 H 4.567918 12.460968 9.366745 8.833852 11.410880 39 H 2.664446 14.569350 11.702446 11.008864 13.118434 40 H 2.667201 13.146640 11.418671 10.270991 11.058510 41 H 4.585073 10.736519 8.980978 7.865097 8.942064 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146775 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590574 2.205558 0.000000 39 H 8.304421 4.648919 2.447808 0.000000 40 H 6.525624 6.310320 4.944784 4.290253 0.000000 41 H 4.099298 4.782055 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459096 10.369258 8.874973 43 H 3.380085 6.114650 7.755296 9.875828 9.147325 41 42 43 41 H 0.000000 42 H 6.515703 0.000000 43 H 6.776002 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051973365 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 = 2822.8699796628 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000017 -0.000009 0.000005 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3309 2650. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2337 1509. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 Conv=0.21D-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 -0.000000531 -0.000000128 -0.000000313 2 9 -0.000001631 0.000001457 0.000000653 3 9 0.000000234 -0.000000044 0.000000045 4 8 -0.000001086 0.000000005 -0.000000378 5 1 -0.000001154 0.000000338 -0.000000133 6 7 -0.000002017 -0.000000245 -0.000000925 7 7 -0.000001049 -0.000000351 -0.000000679 8 7 -0.000001107 -0.000000439 -0.000000766 9 7 0.000000565 -0.000000146 0.000000082 10 7 0.000003103 -0.000000312 0.000000863 11 6 -0.000001539 -0.000000238 -0.000000776 12 6 -0.000001680 -0.000000356 -0.000000920 13 6 -0.000000617 -0.000000519 -0.000000667 14 6 -0.000000586 -0.000000074 -0.000000257 15 6 -0.000000633 0.000000386 0.000000080 16 6 -0.000001134 0.000000732 0.000000213 17 6 -0.000001161 0.000001070 0.000000508 18 6 -0.000000690 0.000001115 0.000000693 19 6 -0.000000199 0.000000711 0.000000563 20 6 -0.000000195 0.000000381 0.000000230 21 6 -0.000000038 -0.000000113 -0.000000106 22 6 0.000000061 -0.000000108 -0.000000085 23 6 0.000000022 -0.000000162 -0.000000132 24 6 0.000000539 -0.000000176 0.000000053 25 6 0.000001105 -0.000000208 0.000000225 26 6 0.000001114 -0.000000265 0.000000172 27 6 0.000001632 -0.000000290 0.000000339 28 6 0.000002141 -0.000000262 0.000000548 29 6 0.000002128 -0.000000206 0.000000602 30 6 0.000001615 -0.000000176 0.000000443 31 6 0.000002676 -0.000000297 0.000000711 32 1 -0.000001663 -0.000000163 -0.000000744 33 1 -0.000001857 -0.000000393 -0.000001008 34 1 -0.000001493 0.000000745 0.000000095 35 1 -0.000000725 0.000001423 0.000000950 36 1 0.000000355 -0.000000126 0.000000019 37 1 -0.000000111 -0.000000190 -0.000000197 38 1 0.000000725 -0.000000299 0.000000006 39 1 0.000001636 -0.000000344 0.000000299 40 1 0.000002530 -0.000000179 0.000000767 41 1 0.000001603 -0.000000128 0.000000472 42 1 -0.000000223 -0.000000635 -0.000000623 43 1 -0.000000668 -0.000000790 -0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000027 RMS 0.000000007 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 Trust test= 0.00D+00 RLast= 3.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.01868546D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 -0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 -0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 -0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84700 A27 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19255 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23219 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 -0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 -0.00000 0.00000 -0.00000 -0.00000 2.10601 A60 2.07250 0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13363 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 -0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 -0.00000 0.00000 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-3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93628 -0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 -0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89023 0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 0.00000 0.00000 -0.00000 -0.00000 0.09162 D46 -3.03115 -0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97014 0.00000 0.00000 -0.00000 -0.00000 -1.97014 D48 1.19028 0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21914 0.00000 0.00000 -0.00000 -0.00000 2.21914 D50 -0.90362 0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 -0.00000 -0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 0.00000 0.00000 -0.02929 D54 3.04243 0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 -0.00000 0.00000 -0.00000 -0.00000 0.04918 D56 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 -0.00000 -0.00000 -3.00153 D58 0.08644 -0.00000 0.00000 -0.00000 -0.00000 0.08644 D59 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 0.00000 0.00000 0.00000 0.00000 0.06371 D62 -3.13765 0.00000 0.00000 0.00000 0.00000 -3.13765 D63 -3.10149 -0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 0.00000 0.00000 0.09958 D65 0.10070 -0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98142 0.00000 0.00000 0.00000 0.00000 -2.98142 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 -0.00000 0.00000 -0.00000 -0.00000 3.03552 D69 3.03706 -0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09278 0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10669 0.00000 0.00000 -0.00000 -0.00000 -3.10669 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D76 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12824 -0.00000 0.00000 0.00000 0.00000 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07506 0.00000 0.00000 0.00002 0.00002 -3.07505 D80 0.06708 0.00000 0.00000 0.00002 0.00002 0.06709 D81 0.07812 0.00000 0.00000 0.00002 0.00002 0.07814 D82 -3.06292 0.00000 0.00000 0.00002 0.00002 -3.06290 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00895 0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00265 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.252166D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233477 5.334818 7.763215 2 9 0 -0.209881 7.357455 1.458846 3 9 0 3.035389 10.100013 4.839443 4 8 0 2.786679 5.893094 5.091417 5 1 0 1.841219 5.708168 5.039601 6 7 0 4.846988 6.242491 1.499958 7 7 0 4.806162 8.242551 2.548195 8 7 0 4.711675 7.233161 3.441762 9 7 0 1.918374 7.707937 8.768186 10 7 0 -0.159768 9.190523 15.909507 11 6 0 4.889051 7.595867 1.403998 12 6 0 4.725131 6.052921 2.797279 13 6 0 4.466993 7.506991 4.832558 14 6 0 2.978497 7.285976 5.179772 15 6 0 2.077013 8.054425 4.163792 16 6 0 1.283489 7.344925 3.263291 17 6 0 0.549885 8.050018 2.326601 18 6 0 0.525044 9.443457 2.307307 19 6 0 1.348616 10.127436 3.174047 20 6 0 2.124189 9.440049 4.058440 21 6 0 2.626816 7.812877 6.505994 22 6 0 2.252296 7.097362 7.625953 23 6 0 1.777283 5.495467 9.377438 24 6 0 1.657974 6.836584 9.749517 25 6 0 1.270649 7.320232 11.080424 26 6 0 1.068376 6.441363 12.147563 27 6 0 0.700291 6.918351 13.391489 28 6 0 0.530013 8.292024 13.583791 29 6 0 0.732269 9.179788 12.523073 30 6 0 1.099810 8.692673 11.283592 31 6 0 0.149370 8.788416 14.867562 32 1 0 4.989782 8.118159 0.467342 33 1 0 4.646976 5.111127 3.311737 34 1 0 1.269196 6.266401 3.229062 35 1 0 -0.182937 9.937128 1.649701 36 1 0 2.643803 8.886338 6.628801 37 1 0 1.608241 4.622606 9.985544 38 1 0 1.201721 5.377082 12.017785 39 1 0 0.545678 6.235930 14.214089 40 1 0 0.599921 10.240734 12.676276 41 1 0 1.258087 9.368509 10.456538 42 1 0 4.749549 8.536201 5.018570 43 1 0 5.061618 6.838373 5.451946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057346 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776929 4.443980 4.555700 0.964768 0.000000 6 N 6.847095 5.178490 5.414289 4.155181 4.674315 7 N 6.501543 5.208719 3.440293 4.008272 4.628292 8 N 5.331054 5.307458 3.603094 2.867535 3.621908 9 N 2.596334 7.620942 4.733369 4.191210 4.231711 10 N 9.325027 14.566545 11.557790 11.686986 11.588166 11 C 7.252866 5.104797 4.637789 4.573452 5.105908 12 C 5.602190 5.277078 4.837831 3.007692 3.669307 13 C 4.277345 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019196 2.342292 3.625453 2.776587 2.478974 17 C 6.305837 1.345320 4.085901 4.159300 3.809485 18 C 7.040355 2.368841 3.625549 5.046914 4.811458 19 C 6.694224 3.611595 2.370548 4.865592 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645537 4.170586 2.856519 2.964466 23 C 1.685121 8.373763 6.586203 4.421195 4.343519 24 C 2.555758 8.514423 6.054426 4.884879 4.846670 25 C 3.984066 9.734891 7.056298 6.340606 6.278204 26 C 4.669519 10.803788 8.406157 7.283019 7.187349 27 C 6.044477 11.975357 9.418766 8.619476 8.515885 28 C 6.747293 12.183397 9.274124 9.108668 9.022126 29 C 6.300291 11.252807 8.073993 8.381675 8.323718 30 C 4.995343 10.001186 6.874165 7.001872 6.960200 31 C 8.169614 13.489640 10.517252 10.531444 10.437390 32 H 8.280940 5.347732 5.182919 5.584500 6.052029 33 H 5.068597 5.662883 5.460776 2.690620 3.348768 34 H 4.728238 2.551809 4.517670 2.431148 1.979113 35 H 8.024673 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099952 2.197305 3.368007 3.642864 37 H 2.415970 9.137261 7.649908 5.191853 5.069031 38 H 4.378089 10.835390 8.786183 7.124109 7.015242 39 H 6.728628 12.826726 10.440967 9.400147 9.280528 40 H 7.132649 11.610332 8.207757 9.011880 8.966816 41 H 4.947326 9.335830 5.936806 6.572643 6.563638 42 H 4.910454 6.217477 2.327216 3.293051 4.056673 43 H 3.949813 6.633475 3.888323 2.489756 3.437785 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033137 0.000000 10 N 15.536846 14.285789 13.528004 7.583877 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441609 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256894 3.343740 2.455072 3.765452 11.340336 15 C 4.248751 3.177074 2.852587 4.620137 12.010650 16 C 4.125922 3.704905 3.434648 5.553263 12.861414 17 C 4.734511 4.266388 4.385355 6.594225 13.649164 18 C 5.438493 4.452884 4.868293 6.833473 13.621775 19 C 5.489443 3.987368 4.445072 6.121519 12.858653 20 C 4.917707 3.302698 3.456259 5.022379 12.071724 21 C 5.696988 4.538540 3.751297 2.372850 9.903989 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487392 7.959845 6.845618 2.299155 7.750711 24 C 8.864422 7.984164 7.019270 1.337936 6.840371 25 C 10.282853 9.281673 8.378389 2.432346 5.372533 26 C 11.299954 10.457686 9.470562 3.707680 4.818551 27 C 12.611914 11.669992 10.732538 4.845833 3.498983 28 C 12.994456 11.835214 11.021264 5.045667 2.586899 29 C 12.127147 10.815416 10.104220 4.203851 3.501967 30 C 10.759379 9.499833 8.756144 2.822591 4.820111 31 C 14.395909 13.181445 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313438 33 H 2.145351 3.227097 2.126999 6.630349 14.087230 34 H 3.973786 4.108391 3.581973 5.760326 13.091451 35 H 6.242830 5.345091 5.871980 7.749686 14.279356 36 H 6.176486 4.662789 4.143224 2.547911 9.699693 37 H 9.225979 8.868194 7.698532 3.331277 7.686680 38 H 11.165195 10.529769 9.450555 4.062803 5.616180 39 H 13.422013 12.580594 11.592801 5.805941 3.478751 40 H 12.606888 11.147342 10.546482 4.840098 3.483368 41 H 10.142610 8.740624 8.105188 2.458457 5.637096 42 H 4.201337 2.488411 2.045891 4.770870 11.964198 43 H 4.002418 3.235544 2.078259 4.651191 11.922921 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966649 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652162 4.681713 3.823938 2.389019 18 C 4.824325 5.420013 5.066138 4.350311 2.790081 19 C 4.698574 5.305137 4.397916 3.841007 2.409882 20 C 4.253414 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524659 3.588277 2.558660 3.596282 23 C 8.813088 7.231808 5.651256 4.719029 5.815514 24 C 8.981317 7.639057 5.702325 4.777898 5.732281 25 C 10.334507 9.063664 7.020493 6.142932 7.002075 26 C 11.461005 10.047415 8.136059 7.274067 8.207308 27 C 12.716315 11.365984 9.369623 8.529810 9.398745 28 C 12.955046 11.788191 9.628093 8.811059 9.549138 29 C 11.975871 10.968652 8.711511 7.909244 8.541215 30 C 10.638032 9.598373 7.372897 6.539487 7.214834 31 C 14.323209 13.195161 10.999329 10.203655 10.900699 32 H 1.077153 3.124716 4.438687 5.190837 4.706594 33 H 3.141974 1.075988 2.843494 3.317129 3.999214 34 H 4.266344 3.489341 3.786314 2.786846 2.173320 35 H 5.591685 6.363422 6.136611 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656445 7.964418 6.560900 5.662737 6.774210 38 H 11.453030 9.893882 8.174717 7.318417 8.343830 39 H 13.594586 12.159148 10.247215 9.414887 10.327651 40 H 12.347316 11.495639 9.162506 8.401536 8.912021 41 H 9.913357 9.037575 6.737320 5.927986 6.480440 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540993 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647025 6.064285 5.460535 4.269864 23 C 6.406802 7.599115 8.193990 7.753770 6.631124 24 C 6.516884 7.602629 7.966543 7.359498 6.275647 25 C 7.817182 8.813712 9.057129 8.390308 7.384471 26 C 8.932692 9.965335 10.302350 9.705135 8.691419 27 C 10.153939 11.123625 11.369518 10.729150 9.772014 28 C 10.391220 11.259809 11.335119 10.601963 9.725826 29 C 9.455904 10.260492 10.221269 9.417123 8.582261 30 C 8.134826 8.996840 9.025947 8.239246 7.335582 31 C 11.748574 12.569064 12.582934 11.830869 11.007346 32 H 4.706573 4.813956 5.007571 4.962009 4.780689 33 H 4.037975 5.137483 6.063686 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680177 37 H 7.259833 8.457345 9.130676 8.761680 7.655359 38 H 8.973308 10.074151 10.549250 10.039877 8.983865 39 H 11.031510 12.025112 12.331265 11.733331 10.765467 40 H 9.872044 10.579108 10.399845 9.532352 8.788151 41 H 7.472505 8.266550 8.182477 7.322489 6.456850 42 H 4.063707 5.012011 5.101029 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546882 1.468077 0.000000 26 C 6.011413 4.719848 3.011787 2.500890 1.397179 27 C 7.205672 5.973456 4.392848 3.766670 2.414091 28 C 7.397390 6.315799 5.202867 4.253500 2.785636 29 C 6.454688 5.534327 4.955936 3.747019 2.414340 30 C 5.092272 4.153501 3.783454 2.471842 1.397876 31 C 8.775263 7.728058 6.605686 5.681542 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645834 5.319030 6.721278 7.304543 8.753984 34 H 3.869497 4.581444 6.217316 6.556873 7.921771 35 H 5.999228 7.050547 9.126266 8.866191 9.894422 36 H 1.080597 2.085192 4.450154 3.861634 4.914793 37 H 4.829347 3.479497 1.077151 2.227079 2.930856 38 H 6.192239 4.832314 2.704944 2.735572 2.158525 39 H 8.138343 6.859895 5.045625 4.640085 3.394282 40 H 6.933627 6.173889 5.897972 4.612335 3.394989 41 H 4.460965 3.762815 4.053945 2.659028 2.141221 42 H 2.691027 3.886512 6.089348 5.901559 7.094181 43 H 2.826470 3.561694 5.291477 5.482145 6.803190 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434493 13.670144 13.854999 12.829424 11.508832 33 H 9.625369 10.974688 11.514452 10.804057 9.431879 34 H 8.922477 10.199196 10.576860 9.754730 8.413736 35 H 11.135136 12.155768 12.068023 10.938070 9.798263 36 H 6.238318 7.306447 7.293368 6.203428 4.908004 37 H 2.876397 4.206575 5.251151 5.289073 4.302195 38 H 1.080425 2.124619 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863722 3.386536 2.140716 1.079733 42 H 8.292281 9.440323 9.551290 8.536411 7.252282 43 H 7.806080 9.058913 9.422072 8.615470 7.289887 31 32 33 34 35 31 C 0.000000 32 H 15.206747 0.000000 33 H 12.933987 4.153353 0.000000 34 H 11.961156 4.989876 3.570839 0.000000 35 H 13.271843 5.609246 7.027141 4.251742 0.000000 36 H 8.608657 6.637566 5.409975 4.506865 5.821173 37 H 6.581518 10.688773 7.349304 6.961829 10.046827 38 H 4.567918 12.460964 9.366738 8.833860 11.410892 39 H 2.664446 14.569347 11.702440 11.008870 13.118445 40 H 2.667201 13.146645 11.418674 10.270984 11.058499 41 H 4.585073 10.736524 8.980983 7.865088 8.942050 42 H 10.873266 4.576695 3.828176 4.524068 6.135250 43 H 10.797531 5.146774 2.781332 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590571 2.205560 0.000000 39 H 8.304420 4.648919 2.447808 0.000000 40 H 6.525627 6.310318 4.944784 4.290253 0.000000 41 H 4.099301 4.782053 4.286275 4.943659 2.474105 42 H 2.673875 7.060799 8.459086 10.369251 8.874983 43 H 3.380085 6.114650 7.755283 9.875819 9.147335 41 42 43 41 H 0.000000 42 H 6.515715 0.000000 43 H 6.776015 1.779837 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): 0.3357450 0.0584791 0.0557241 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 2822.9051896647 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 = 2822.8699719912 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000016 0.000009 -0.000005 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2161 1823. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3143 3022. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 2 cycles NFock= 2 Conv=0.98D-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 -0.000000463 -0.000000150 -0.000000342 2 9 -0.000001627 0.000001468 0.000000665 3 9 0.000000178 -0.000000115 -0.000000011 4 8 -0.000001064 0.000000008 -0.000000397 5 1 -0.000001183 0.000000341 -0.000000130 6 7 -0.000001972 -0.000000237 -0.000000923 7 7 -0.000001014 -0.000000337 -0.000000679 8 7 -0.000001112 -0.000000442 -0.000000772 9 7 0.000000547 -0.000000066 0.000000155 10 7 0.000003103 -0.000000312 0.000000863 11 6 -0.000001601 -0.000000247 -0.000000785 12 6 -0.000001692 -0.000000359 -0.000000920 13 6 -0.000000613 -0.000000522 -0.000000682 14 6 -0.000000566 -0.000000125 -0.000000335 15 6 -0.000000650 0.000000509 0.000000056 16 6 -0.000001149 0.000000691 0.000000199 17 6 -0.000001154 0.000001107 0.000000500 18 6 -0.000000607 0.000001298 0.000000781 19 6 -0.000000183 0.000000272 0.000000598 20 6 -0.000000222 0.000000614 0.000000187 21 6 -0.000000018 -0.000000050 -0.000000158 22 6 0.000000014 -0.000000197 -0.000000087 23 6 -0.000000029 -0.000000149 -0.000000091 24 6 0.000000562 -0.000000226 0.000000130 25 6 0.000001101 -0.000000204 0.000000204 26 6 0.000001107 -0.000000254 0.000000148 27 6 0.000001618 -0.000000356 0.000000317 28 6 0.000002151 -0.000000264 0.000000517 29 6 0.000002161 -0.000000171 0.000000564 30 6 0.000001629 -0.000000200 0.000000441 31 6 0.000002651 -0.000000263 0.000000797 32 1 -0.000001664 -0.000000165 -0.000000739 33 1 -0.000001851 -0.000000393 -0.000001010 34 1 -0.000001489 0.000000729 0.000000095 35 1 -0.000000722 0.000001402 0.000000957 36 1 0.000000347 -0.000000078 0.000000026 37 1 -0.000000115 -0.000000207 -0.000000193 38 1 0.000000695 -0.000000305 0.000000005 39 1 0.000001607 -0.000000352 0.000000308 40 1 0.000002553 -0.000000165 0.000000782 41 1 0.000001632 -0.000000117 0.000000479 42 1 -0.000000228 -0.000000615 -0.000000617 43 1 -0.000000667 -0.000000798 -0.000000905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003103 RMS 0.000000890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000044 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 Trust test= 0.00D+00 RLast= 3.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-3.20466503D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 -0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 -0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 -0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 -0.00000 0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R35 2.77426 -0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 -0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 -0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 -0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 -0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 -0.00000 0.00000 -0.00000 -0.00000 1.92701 A19 1.88678 0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 -0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 0.00000 0.00000 0.00000 0.00000 1.84700 A27 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 -0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 0.00000 0.00000 -0.00000 -0.00000 2.13719 A32 2.07261 0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 0.00000 0.00000 0.00000 0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 -0.00000 0.00000 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0.00376 D9 3.13801 0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 -0.00000 0.00000 -0.00000 -0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13179 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 -0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 -0.00000 0.00000 -0.00000 -0.00000 -2.45077 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 -0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D27 -3.08262 -0.00000 0.00000 -0.00001 -0.00001 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 0.00000 0.00000 0.00000 0.00000 1.21195 D31 -0.88378 0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 0.00000 0.00000 -2.93627 D33 -2.99295 -0.00000 0.00000 0.00000 0.00000 -2.99295 D34 1.19450 0.00000 0.00000 0.00000 0.00000 1.19450 D35 -0.85799 0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 -0.00000 0.00000 0.00000 0.00000 -0.89022 D37 -2.98596 0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 -0.00000 0.00000 0.00000 0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 0.00000 0.00000 0.00000 0.00000 1.95647 D42 -1.09299 0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 0.00000 0.00000 -2.20338 D44 1.03035 -0.00000 0.00000 0.00000 0.00000 1.03035 D45 0.09162 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-0.00010 0.07804 D82 -3.06290 -0.00000 0.00000 -0.00010 -0.00010 -3.06300 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00895 -0.00000 0.00000 -0.00001 -0.00001 0.00894 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00264 D86 -3.13319 -0.00000 0.00000 -0.00001 -0.00001 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14052 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 0.00000 0.00000 0.00001 0.00001 3.13503 D94 -0.00474 0.00000 0.00000 0.00001 0.00001 -0.00474 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000354 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.533551D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233510 5.334818 7.763222 2 9 0 -0.209886 7.357408 1.458855 3 9 0 3.035359 10.100016 4.839435 4 8 0 2.786702 5.893095 5.091420 5 1 0 1.841244 5.708157 5.039610 6 7 0 4.846998 6.242513 1.499956 7 7 0 4.806146 8.242575 2.548190 8 7 0 4.711678 7.233185 3.441758 9 7 0 1.918378 7.707935 8.768187 10 7 0 -0.159777 9.190529 15.909501 11 6 0 4.889040 7.595890 1.403993 12 6 0 4.725148 6.052944 2.797277 13 6 0 4.466995 7.507013 4.832555 14 6 0 2.978502 7.285979 5.179772 15 6 0 2.077006 8.054415 4.163793 16 6 0 1.283489 7.344902 3.263296 17 6 0 0.549874 8.049983 2.326605 18 6 0 0.525015 9.443422 2.307308 19 6 0 1.348581 10.127412 3.174044 20 6 0 2.124165 9.440038 4.058436 21 6 0 2.626818 7.812879 6.505994 22 6 0 2.252308 7.097362 7.625955 23 6 0 1.777310 5.495466 9.377443 24 6 0 1.657984 6.836582 9.749520 25 6 0 1.270654 7.320231 11.080425 26 6 0 1.068276 6.441356 12.147538 27 6 0 0.700187 6.918345 13.391462 28 6 0 0.530011 8.292027 13.583789 29 6 0 0.732371 9.179798 12.523097 30 6 0 1.099913 8.692681 11.283617 31 6 0 0.149363 8.788421 14.867558 32 1 0 4.989760 8.118183 0.467337 33 1 0 4.647008 5.111149 3.311737 34 1 0 1.269209 6.266378 3.229070 35 1 0 -0.182974 9.937083 1.649703 36 1 0 2.643791 8.886341 6.628798 37 1 0 1.608284 4.622603 9.985551 38 1 0 1.201533 5.377066 12.017741 39 1 0 0.545491 6.235918 14.214042 40 1 0 0.600101 10.240752 12.676318 41 1 0 1.258270 9.368522 10.456583 42 1 0 4.749538 8.536227 5.018565 43 1 0 5.061629 6.838403 5.451943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057344 0.000000 3 F 5.647885 5.429717 0.000000 4 O 2.784999 4.931459 4.221790 0.000000 5 H 2.776926 4.443981 4.555701 0.964768 0.000000 6 N 6.847097 5.178489 5.414285 4.155181 4.674318 7 N 6.501544 5.208719 3.440287 4.008271 4.628293 8 N 5.331056 5.307459 3.603091 2.867535 3.621910 9 N 2.596334 7.620939 4.733370 4.191211 4.231708 10 N 9.325030 14.566538 11.557787 11.686988 11.588164 11 C 7.252867 5.104795 4.637783 4.573451 5.105909 12 C 5.602194 5.277079 4.837829 3.007693 3.669310 13 C 4.277346 5.768661 2.961974 2.344169 3.189565 14 C 3.322086 4.900627 2.835113 1.408801 1.950006 15 C 4.514044 3.610039 2.357841 2.456719 2.515465 16 C 5.019195 2.342292 3.625453 2.776587 2.478975 17 C 6.305836 1.345320 4.085901 4.159300 3.809486 18 C 7.040354 2.368841 3.625549 5.046914 4.811459 19 C 6.694222 3.611594 2.370548 4.865590 4.822123 20 C 5.530843 4.067305 1.369600 3.753241 3.869068 21 C 2.806438 5.807577 2.859252 2.390011 2.682772 22 C 1.767981 6.645536 4.170587 2.856520 2.964464 23 C 1.685122 8.373758 6.586205 4.421196 4.343515 24 C 2.555758 8.514418 6.054428 4.884881 4.846667 25 C 3.984067 9.734885 7.056298 6.340607 6.278201 26 C 4.669521 10.803740 8.406164 7.283020 7.187330 27 C 6.044478 11.975313 9.418770 8.619477 8.515868 28 C 6.747295 12.183390 9.274122 9.108670 9.022124 29 C 6.300293 11.252840 8.073984 8.381677 8.323729 30 C 4.995344 10.001224 6.874157 7.001874 6.960214 31 C 8.169616 13.489633 10.517249 10.531446 10.437388 32 H 8.280940 5.347728 5.182913 5.584499 6.052029 33 H 5.068602 5.662886 5.460775 2.690623 3.348773 34 H 4.728237 2.551809 4.517670 2.431147 1.979114 35 H 8.024672 2.586865 4.534160 6.084261 5.785563 36 H 3.750808 6.099952 2.197306 3.368008 3.642863 37 H 2.415969 9.137257 7.649910 5.191853 5.069027 38 H 4.378092 10.835310 8.786197 7.124111 7.015209 39 H 6.728630 12.826657 10.440975 9.400148 9.280502 40 H 7.132651 11.610393 8.207742 9.011882 8.966837 41 H 4.947328 9.335908 5.936791 6.572646 6.563667 42 H 4.910454 6.217478 2.327216 3.293051 4.056673 43 H 3.949815 6.633475 3.888323 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971918 6.878475 6.033139 0.000000 10 N 15.536846 14.285785 13.528004 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941583 15.441606 12 C 1.316749 2.205242 1.344807 6.802112 14.340061 13 C 3.584631 2.423716 1.438460 4.693082 12.121880 14 C 4.256894 3.343738 2.455072 3.765453 11.340335 15 C 4.248749 3.177072 2.852586 4.620136 12.010646 16 C 4.125921 3.704903 3.434648 5.553261 12.861410 17 C 4.734509 4.266386 4.385355 6.594224 13.649158 18 C 5.438490 4.452880 4.868292 6.833472 13.621767 19 C 5.489438 3.987363 4.445070 6.121518 12.858645 20 C 4.917703 3.302694 3.456257 5.022378 12.071718 21 C 5.696988 4.538538 3.751297 2.372850 9.903988 22 C 6.707537 5.798043 4.855353 1.337537 8.877873 23 C 8.487395 7.959847 6.845622 2.299155 7.750715 24 C 8.864425 7.984165 7.019273 1.337936 6.840372 25 C 10.282855 9.281673 8.378392 2.432345 5.372534 26 C 11.299969 10.457703 9.470585 3.707683 4.818551 27 C 12.611927 11.670006 10.732557 4.845834 3.498983 28 C 12.994457 11.835212 11.021265 5.045666 2.586899 29 C 12.127136 10.815396 10.104202 4.203848 3.501968 30 C 10.759368 9.499813 8.756125 2.822587 4.820111 31 C 14.395910 13.181442 12.400902 6.441986 1.158837 32 H 2.145884 2.092639 3.115723 8.860350 16.313433 33 H 2.145351 3.227097 2.126999 6.630353 14.087235 34 H 3.973787 4.108391 3.581975 5.760324 13.091447 35 H 6.242827 5.345088 5.871980 7.749684 14.279346 36 H 6.176485 4.662787 4.143224 2.547911 9.699689 37 H 9.225980 8.868194 7.698534 3.331278 7.686688 38 H 11.165223 10.529804 9.450596 4.062809 5.616179 39 H 13.422034 12.580619 11.592832 5.805944 3.478751 40 H 12.606868 11.147309 10.546450 4.840093 3.483368 41 H 10.142587 8.740587 8.105150 2.458449 5.637096 42 H 4.201337 2.488411 2.045891 4.770871 11.964196 43 H 4.002418 3.235545 2.078259 4.651193 11.922924 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514620 0.000000 14 C 4.242960 3.201161 1.544353 0.000000 15 C 3.966645 3.589695 2.541444 1.560578 0.000000 16 C 4.064480 3.705583 3.552966 2.559184 1.394264 17 C 4.459347 4.652163 4.681714 3.823938 2.389019 18 C 4.824320 5.420012 5.066139 4.350311 2.790081 19 C 4.698567 5.305134 4.397915 3.841006 2.409880 20 C 4.253408 4.452869 3.134437 2.574346 1.390423 21 C 5.585262 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524661 3.588277 2.558661 3.596283 23 C 8.813090 7.231813 5.651259 4.719030 5.815513 24 C 8.981318 7.639061 5.702329 4.777899 5.732280 25 C 10.334507 9.063668 7.020496 6.142933 7.002073 26 C 11.461019 10.047435 8.136086 7.274072 8.207295 27 C 12.716327 11.366001 9.369646 8.529814 9.398732 28 C 12.955044 11.788194 9.628094 8.811058 9.549135 29 C 11.975856 10.968639 8.711490 7.909239 8.541223 30 C 10.638017 9.598359 7.372872 6.539482 7.214845 31 C 14.323207 13.195163 10.999329 10.203654 10.900696 32 H 1.077153 3.124716 4.438687 5.190835 4.706590 33 H 3.141974 1.075988 2.843494 3.317131 3.999216 34 H 4.266343 3.489343 3.786314 2.786846 2.173320 35 H 5.591680 6.363421 6.136612 5.429979 3.869444 36 H 5.831380 5.200071 2.907423 2.184689 2.662630 37 H 9.656446 7.964421 6.560901 5.662737 6.774209 38 H 11.453057 9.893918 8.174766 7.318428 8.343809 39 H 13.594605 12.159175 10.247252 9.414893 10.327632 40 H 12.347291 11.495616 9.162467 8.401528 8.912037 41 H 9.913329 9.037547 6.737271 5.927977 6.480464 42 H 3.737489 3.331877 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784701 2.381553 1.377437 0.000000 20 C 2.393445 2.722111 2.371443 1.362411 0.000000 21 C 3.540992 4.673030 4.970434 4.253569 2.981752 22 C 4.475789 5.647024 6.064285 5.460535 4.269865 23 C 6.406799 7.599111 8.193986 7.753767 6.631123 24 C 6.516881 7.602625 7.966539 7.359495 6.275646 25 C 7.817179 8.813707 9.057124 8.390304 7.384469 26 C 8.932664 9.965298 10.302314 9.705111 8.691408 27 C 10.153913 11.123591 11.369484 10.729127 9.772002 28 C 10.391216 11.259804 11.335112 10.601957 9.725822 29 C 9.455923 10.260518 10.221293 9.417137 8.582266 30 C 8.134849 8.996870 9.025976 8.239264 7.335590 31 C 11.748570 12.569058 12.582926 11.830862 11.007342 32 H 4.706569 4.813950 5.007564 4.962001 4.780683 33 H 4.037978 5.137484 6.063687 6.005121 5.065726 34 H 1.079162 2.124414 3.390734 3.862242 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892705 2.680178 37 H 7.259830 8.457342 9.130673 8.761678 7.655359 38 H 8.973261 10.074089 10.549191 10.039840 8.983848 39 H 11.031470 12.025058 12.331213 11.733296 10.765451 40 H 9.872079 10.579156 10.399891 9.532381 8.788163 41 H 7.472553 8.266614 8.182539 7.322530 6.456870 42 H 4.063708 5.012012 5.101031 4.183377 2.937908 43 H 4.395573 5.620641 6.103746 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786461 2.420621 0.000000 24 C 3.523102 2.220530 1.396880 0.000000 25 C 4.796592 3.598149 2.546884 1.468077 0.000000 26 C 6.011418 4.719851 3.011787 2.500891 1.397179 27 C 7.205676 5.973458 4.392850 3.766671 2.414092 28 C 7.397389 6.315799 5.202870 4.253501 2.785637 29 C 6.454682 5.534324 4.955940 3.747019 2.414340 30 C 5.092266 4.153498 3.783458 2.471842 1.397876 31 C 8.775262 7.728058 6.605689 5.681543 4.213698 32 H 6.491694 7.731852 9.827943 9.944956 11.274135 33 H 4.645836 5.319033 6.721285 7.304549 8.753989 34 H 3.869496 4.581443 6.217312 6.556870 7.921767 35 H 5.999228 7.050547 9.126261 8.866186 9.894416 36 H 1.080597 2.085192 4.450154 3.861635 4.914792 37 H 4.829347 3.479496 1.077151 2.227080 2.930860 38 H 6.192251 4.832321 2.704941 2.735574 2.158525 39 H 8.138349 6.859898 5.045625 4.640086 3.394282 40 H 6.933617 6.173885 5.897977 4.612335 3.394990 41 H 4.460953 3.762809 4.053950 2.659028 2.141221 42 H 2.691026 3.886512 6.089351 5.901562 7.094183 43 H 2.826471 3.561696 5.291483 5.482150 6.803195 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428063 2.447361 3.709090 32 H 12.434504 13.670152 13.854996 12.829409 11.508817 33 H 9.625392 10.974708 11.514457 10.804048 9.431868 34 H 8.922448 10.199170 10.576856 9.754750 8.413759 35 H 11.135092 12.155726 12.068014 10.938100 9.798298 36 H 6.238325 7.306451 7.293365 6.203418 4.907994 37 H 2.876397 4.206578 5.251159 5.289082 4.302203 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385813 3.863721 3.386535 2.140716 1.079733 42 H 8.292312 9.440349 9.551289 8.536382 7.252249 43 H 7.806121 9.058948 9.422076 8.615441 7.289854 31 32 33 34 35 31 C 0.000000 32 H 15.206743 0.000000 33 H 12.933992 4.153353 0.000000 34 H 11.961153 4.989874 3.570843 0.000000 35 H 13.271834 5.609239 7.027142 4.251742 0.000000 36 H 8.608654 6.637563 5.409977 4.506865 5.821172 37 H 6.581526 10.688773 7.349308 6.961825 10.046824 38 H 4.567918 12.460988 9.366777 8.833810 11.410821 39 H 2.664446 14.569363 11.702470 11.008829 13.118380 40 H 2.667201 13.146620 11.418654 10.271020 11.058556 41 H 4.585073 10.736498 8.980958 7.865136 8.942124 42 H 10.873265 4.576696 3.828176 4.524069 6.135251 43 H 10.797534 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590586 2.205551 0.000000 39 H 8.304428 4.648919 2.447807 0.000000 40 H 6.525611 6.310329 4.944784 4.290253 0.000000 41 H 4.099281 4.782064 4.286276 4.943659 2.474105 42 H 2.673874 7.060799 8.459143 10.369293 8.874932 43 H 3.380086 6.114653 7.755356 9.875874 9.147284 41 42 43 41 H 0.000000 42 H 6.515651 0.000000 43 H 6.775948 1.779838 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): 0.3357448 0.0584790 0.0557242 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 2822.9052774879 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 = 2822.8700598112 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000088 -0.000050 0.000027 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2285 2107. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2744. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3298 224. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 Conv=0.81D-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 -0.000000662 -0.000000138 -0.000000265 2 9 -0.000001617 0.000001474 0.000000661 3 9 0.000000384 0.000000109 0.000000178 4 8 -0.000001121 0.000000027 -0.000000333 5 1 -0.000001112 0.000000325 -0.000000145 6 7 -0.000002069 -0.000000266 -0.000000929 7 7 -0.000001157 -0.000000382 -0.000000704 8 7 -0.000001051 -0.000000448 -0.000000722 9 7 0.000000571 -0.000000220 -0.000000007 10 7 0.000003110 -0.000000317 0.000000849 11 6 -0.000001418 -0.000000218 -0.000000755 12 6 -0.000001697 -0.000000335 -0.000000967 13 6 -0.000000656 -0.000000509 -0.000000644 14 6 -0.000000545 -0.000000047 -0.000000204 15 6 -0.000000646 0.000000246 0.000000108 16 6 -0.000001099 0.000000806 0.000000240 17 6 -0.000001172 0.000001071 0.000000492 18 6 -0.000000759 0.000000936 0.000000639 19 6 -0.000000241 0.000001119 0.000000465 20 6 -0.000000279 0.000000073 0.000000212 21 6 -0.000000064 -0.000000231 -0.000000041 22 6 0.000000133 0.000000035 -0.000000060 23 6 0.000000124 -0.000000184 -0.000000182 24 6 0.000000490 -0.000000131 -0.000000066 25 6 0.000001103 -0.000000213 0.000000266 26 6 0.000001120 -0.000000285 0.000000162 27 6 0.000001642 -0.000000226 0.000000379 28 6 0.000002135 -0.000000279 0.000000576 29 6 0.000002096 -0.000000212 0.000000635 30 6 0.000001618 -0.000000169 0.000000423 31 6 0.000002685 -0.000000319 0.000000666 32 1 -0.000001661 -0.000000164 -0.000000747 33 1 -0.000001869 -0.000000397 -0.000000988 34 1 -0.000001502 0.000000774 0.000000100 35 1 -0.000000719 0.000001421 0.000000949 36 1 0.000000377 -0.000000163 0.000000010 37 1 -0.000000106 -0.000000170 -0.000000210 38 1 0.000000754 -0.000000292 0.000000009 39 1 0.000001658 -0.000000332 0.000000291 40 1 0.000002512 -0.000000189 0.000000760 41 1 0.000001576 -0.000000136 0.000000462 42 1 -0.000000201 -0.000000662 -0.000000631 43 1 -0.000000664 -0.000000784 -0.000000933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003110 RMS 0.000000890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000052 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= 1.91D-11 DEPred=-2.53D-11 R=-7.54D-01 Trust test=-7.54D-01 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-4.84346898D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44447 0.55553 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 -0.00000 -0.00000 0.00000 -0.00000 3.18442 R3 2.54229 -0.00000 -0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 -0.00000 -0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 -0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 -0.00000 -0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 -0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 -0.00000 -0.00000 0.00000 -0.00000 2.52833 R15 2.18988 -0.00000 -0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 0.00000 0.00000 -0.00000 0.00000 2.03552 R17 2.03332 0.00000 -0.00000 0.00000 0.00000 2.03332 R18 2.91840 -0.00000 -0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 0.00000 2.05648 R21 2.94906 0.00000 -0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 -0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 -0.00000 -0.00000 0.00000 -0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 -0.00000 -0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 -0.00000 -0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 0.00000 0.00000 -0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 -0.00000 0.00000 2.05050 R30 2.57458 0.00000 0.00000 -0.00000 0.00000 2.57458 R31 2.60928 -0.00000 -0.00000 0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R33 2.63972 -0.00000 -0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 -0.00000 -0.00000 0.00000 -0.00000 2.03552 R35 2.77426 0.00000 -0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 -0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 -0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 -0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 -0.00000 -0.00000 0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 -0.00000 0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 -0.00000 -0.00000 0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 -0.00000 -0.00000 0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 -0.00000 0.00000 -0.00000 1.55301 A2 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 -0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 -0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 -0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 -0.00000 -0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 0.00000 -0.00000 0.00000 0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 -0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 -0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 -0.00000 -0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 -0.00000 0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 -0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 0.00000 1.88678 A20 1.92138 -0.00000 -0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 -0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 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-0.00474 D95 -0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 -0.00000 0.00000 3.14127 D97 3.13875 -0.00000 -0.00000 0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 -0.00000 0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 -0.00000 0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 -0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 -0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 -0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.711672D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233491 5.334818 7.763218 2 9 0 -0.209883 7.357434 1.458851 3 9 0 3.035376 10.100014 4.839439 4 8 0 2.786690 5.893094 5.091418 5 1 0 1.841231 5.708163 5.039605 6 7 0 4.846993 6.242501 1.499957 7 7 0 4.806155 8.242562 2.548192 8 7 0 4.711677 7.233172 3.441760 9 7 0 1.918376 7.707936 8.768187 10 7 0 -0.159772 9.190526 15.909504 11 6 0 4.889046 7.595877 1.403995 12 6 0 4.725139 6.052931 2.797278 13 6 0 4.466994 7.507001 4.832557 14 6 0 2.978500 7.285977 5.179772 15 6 0 2.077010 8.054421 4.163793 16 6 0 1.283489 7.344915 3.263294 17 6 0 0.549879 8.050003 2.326603 18 6 0 0.525030 9.443441 2.307308 19 6 0 1.348599 10.127425 3.174046 20 6 0 2.124178 9.440044 4.058438 21 6 0 2.626817 7.812878 6.505994 22 6 0 2.252302 7.097362 7.625954 23 6 0 1.777294 5.495467 9.377440 24 6 0 1.657978 6.836583 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068331 6.441360 12.147552 27 6 0 0.700245 6.918348 13.391477 28 6 0 0.530012 8.292026 13.583790 29 6 0 0.732314 9.179793 12.523084 30 6 0 1.099856 8.692677 11.283603 31 6 0 0.149367 8.788418 14.867561 32 1 0 4.989772 8.118169 0.467340 33 1 0 4.646991 5.111137 3.311737 34 1 0 1.269202 6.266391 3.229066 35 1 0 -0.182955 9.937108 1.649703 36 1 0 2.643799 8.886339 6.628800 37 1 0 1.608259 4.622605 9.985547 38 1 0 1.201637 5.377075 12.017765 39 1 0 0.545594 6.235925 14.214068 40 1 0 0.600002 10.240742 12.676295 41 1 0 1.258169 9.368515 10.456558 42 1 0 4.749545 8.536213 5.018567 43 1 0 5.061624 6.838387 5.451944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057343 0.000000 3 F 5.647885 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776927 4.443980 4.555701 0.964768 0.000000 6 N 6.847096 5.178490 5.414287 4.155181 4.674316 7 N 6.501544 5.208719 3.440291 4.008271 4.628292 8 N 5.331056 5.307459 3.603093 2.867535 3.621908 9 N 2.596334 7.620940 4.733370 4.191211 4.231710 10 N 9.325029 14.566541 11.557789 11.686987 11.588165 11 C 7.252867 5.104797 4.637787 4.573452 5.105908 12 C 5.602192 5.277079 4.837830 3.007692 3.669308 13 C 4.277346 5.768661 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950006 15 C 4.514043 3.610039 2.357841 2.456719 2.515465 16 C 5.019194 2.342292 3.625454 2.776587 2.478974 17 C 6.305835 1.345320 4.085901 4.159300 3.809485 18 C 7.040353 2.368841 3.625549 5.046914 4.811459 19 C 6.694222 3.611594 2.370548 4.865591 4.822123 20 C 5.530843 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807577 2.859252 2.390011 2.682772 22 C 1.767981 6.645536 4.170586 2.856519 2.964465 23 C 1.685122 8.373759 6.586204 4.421195 4.343517 24 C 2.555758 8.514420 6.054427 4.884880 4.846668 25 C 3.984066 9.734888 7.056298 6.340606 6.278202 26 C 4.669520 10.803765 8.406160 7.283019 7.187340 27 C 6.044477 11.975337 9.418768 8.619476 8.515877 28 C 6.747294 12.183393 9.274123 9.108669 9.022125 29 C 6.300292 11.252820 8.073989 8.381676 8.323723 30 C 4.995343 10.001202 6.874161 7.001873 6.960207 31 C 8.169615 13.489636 10.517251 10.531445 10.437389 32 H 8.280940 5.347731 5.182917 5.584500 6.052029 33 H 5.068600 5.662885 5.460776 2.690621 3.348769 34 H 4.728236 2.551809 4.517670 2.431147 1.979113 35 H 8.024671 2.586864 4.534160 6.084262 5.785563 36 H 3.750808 6.099953 2.197306 3.368008 3.642864 37 H 2.415969 9.137258 7.649909 5.191853 5.069029 38 H 4.378090 10.835353 8.786189 7.124110 7.015227 39 H 6.728629 12.826694 10.440971 9.400148 9.280516 40 H 7.132650 11.610359 8.207750 9.011881 8.966825 41 H 4.947327 9.335864 5.936799 6.572644 6.563651 42 H 4.910455 6.217477 2.327217 3.293051 4.056673 43 H 3.949815 6.633475 3.888323 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033138 0.000000 10 N 15.536846 14.285787 13.528004 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802111 14.340060 13 C 3.584631 2.423716 1.438460 4.693082 12.121880 14 C 4.256894 3.343739 2.455072 3.765453 11.340335 15 C 4.248751 3.177073 2.852587 4.620136 12.010648 16 C 4.125922 3.704904 3.434648 5.553261 12.861412 17 C 4.734511 4.266387 4.385355 6.594224 13.649161 18 C 5.438492 4.452883 4.868293 6.833472 13.621771 19 C 5.489441 3.987366 4.445071 6.121518 12.858649 20 C 4.917706 3.302697 3.456259 5.022378 12.071721 21 C 5.696988 4.538539 3.751297 2.372850 9.903989 22 C 6.707537 5.798044 4.855352 1.337537 8.877874 23 C 8.487393 7.959846 6.845620 2.299155 7.750713 24 C 8.864424 7.984165 7.019271 1.337936 6.840372 25 C 10.282854 9.281674 8.378391 2.432345 5.372534 26 C 11.299961 10.457694 9.470573 3.707681 4.818551 27 C 12.611920 11.669998 10.732547 4.845834 3.498983 28 C 12.994457 11.835213 11.021265 5.045667 2.586899 29 C 12.127143 10.815407 10.104212 4.203850 3.501968 30 C 10.759374 9.499824 8.756136 2.822589 4.820111 31 C 14.395910 13.181444 12.400903 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630351 14.087232 34 H 3.973786 4.108391 3.581974 5.760325 13.091449 35 H 6.242830 5.345090 5.871981 7.749684 14.279350 36 H 6.176486 4.662788 4.143224 2.547911 9.699691 37 H 9.225980 8.868195 7.698533 3.331277 7.686683 38 H 11.165208 10.529785 9.450574 4.062805 5.616180 39 H 13.422023 12.580605 11.592815 5.805942 3.478751 40 H 12.606879 11.147328 10.546468 4.840096 3.483368 41 H 10.142600 8.740608 8.105171 2.458453 5.637096 42 H 4.201337 2.488411 2.045891 4.770871 11.964198 43 H 4.002418 3.235545 2.078259 4.651192 11.922923 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201160 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560578 0.000000 16 C 4.064482 3.705583 3.552965 2.559184 1.394264 17 C 4.459350 4.652163 4.681714 3.823938 2.389019 18 C 4.824324 5.420013 5.066139 4.350311 2.790081 19 C 4.698572 5.305136 4.397916 3.841007 2.409881 20 C 4.253412 4.452870 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524660 3.588277 2.558661 3.596282 23 C 8.813089 7.231810 5.651258 4.719029 5.815513 24 C 8.981318 7.639059 5.702328 4.777898 5.732280 25 C 10.334507 9.063666 7.020494 6.142932 7.002074 26 C 11.461011 10.047424 8.136071 7.274069 8.207302 27 C 12.716321 11.365992 9.369633 8.529812 9.398739 28 C 12.955046 11.788192 9.628093 8.811058 9.549137 29 C 11.975864 10.968646 8.711502 7.909242 8.541218 30 C 10.638025 9.598367 7.372886 6.539485 7.214839 31 C 14.323209 13.195162 10.999329 10.203655 10.900697 32 H 1.077153 3.124716 4.438687 5.190836 4.706593 33 H 3.141974 1.075989 2.843494 3.317130 3.999215 34 H 4.266344 3.489342 3.786314 2.786846 2.173320 35 H 5.591684 6.363422 6.136612 5.429979 3.869444 36 H 5.831381 5.200071 2.907422 2.184689 2.662629 37 H 9.656446 7.964420 6.560901 5.662737 6.774209 38 H 11.453042 9.893898 8.174739 7.318422 8.343820 39 H 13.594595 12.159160 10.247232 9.414889 10.327642 40 H 12.347305 11.495629 9.162489 8.401532 8.912028 41 H 9.913345 9.037563 6.737298 5.927982 6.480450 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784702 2.381553 1.377437 0.000000 20 C 2.393445 2.722110 2.371443 1.362411 0.000000 21 C 3.540992 4.673030 4.970434 4.253569 2.981752 22 C 4.475788 5.647024 6.064284 5.460535 4.269864 23 C 6.406800 7.599112 8.193987 7.753768 6.631123 24 C 6.516882 7.602626 7.966540 7.359496 6.275646 25 C 7.817180 8.813709 9.057126 8.390305 7.384470 26 C 8.932678 9.965317 10.302333 9.705124 8.691414 27 C 10.153926 11.123609 11.369502 10.729139 9.772008 28 C 10.391217 11.259806 11.335115 10.601960 9.725824 29 C 9.455912 10.260503 10.221279 9.417129 8.582263 30 C 8.134835 8.996853 9.025959 8.239253 7.335585 31 C 11.748572 12.569060 12.582929 11.830866 11.007344 32 H 4.706572 4.813954 5.007569 4.962006 4.780687 33 H 4.037977 5.137484 6.063687 6.005122 5.065726 34 H 1.079162 2.124414 3.390734 3.862242 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892706 2.680178 37 H 7.259830 8.457342 9.130673 8.761679 7.655358 38 H 8.973286 10.074122 10.549223 10.039860 8.983857 39 H 11.031491 12.025087 12.331241 11.733314 10.765460 40 H 9.872060 10.579129 10.399865 9.532365 8.788156 41 H 7.472526 8.266578 8.182504 7.322507 6.456859 42 H 4.063707 5.012011 5.101030 4.183377 2.937908 43 H 4.395573 5.620641 6.103747 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523102 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011415 4.719849 3.011787 2.500890 1.397179 27 C 7.205674 5.973457 4.392849 3.766670 2.414091 28 C 7.397390 6.315799 5.202869 4.253500 2.785637 29 C 6.454685 5.534326 4.955938 3.747019 2.414340 30 C 5.092269 4.153500 3.783455 2.471842 1.397876 31 C 8.775263 7.728058 6.605687 5.681543 4.213698 32 H 6.491695 7.731853 9.827943 9.944956 11.274136 33 H 4.645835 5.319031 6.721281 7.304546 8.753986 34 H 3.869496 4.581443 6.217313 6.556871 7.921768 35 H 5.999228 7.050546 9.126263 8.866188 9.894418 36 H 1.080597 2.085192 4.450154 3.861635 4.914793 37 H 4.829347 3.479497 1.077151 2.227080 2.930858 38 H 6.192244 4.832317 2.704943 2.735573 2.158525 39 H 8.138346 6.859896 5.045625 4.640086 3.394282 40 H 6.933622 6.173887 5.897975 4.612335 3.394990 41 H 4.460960 3.762812 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089350 5.901561 7.094182 43 H 2.826470 3.561695 5.291481 5.482148 6.803193 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434498 13.670148 13.854998 12.829417 11.508826 33 H 9.625379 10.974697 11.514454 10.804053 9.431874 34 H 8.922463 10.199184 10.576857 9.754738 8.413745 35 H 11.135115 12.155748 12.068018 10.938082 9.798278 36 H 6.238321 7.306449 7.293367 6.203424 4.908000 37 H 2.876397 4.206577 5.251154 5.289077 4.302198 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292296 9.440336 9.551290 8.536399 7.252268 43 H 7.806099 9.058929 9.422075 8.615458 7.289872 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933990 4.153353 0.000000 34 H 11.961154 4.989876 3.570841 0.000000 35 H 13.271838 5.609245 7.027142 4.251742 0.000000 36 H 8.608656 6.637565 5.409976 4.506865 5.821173 37 H 6.581522 10.688773 7.349306 6.961827 10.046825 38 H 4.567918 12.460975 9.366756 8.833837 11.410859 39 H 2.664446 14.569355 11.702454 11.008851 13.118414 40 H 2.667201 13.146634 11.418665 10.271000 11.058524 41 H 4.585073 10.736513 8.980972 7.865109 8.942082 42 H 10.873266 4.576695 3.828176 4.524068 6.135251 43 H 10.797533 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590578 2.205556 0.000000 39 H 8.304424 4.648919 2.447808 0.000000 40 H 6.525620 6.310323 4.944784 4.290253 0.000000 41 H 4.099292 4.782058 4.286275 4.943659 2.474105 42 H 2.673874 7.060800 8.459112 10.369270 8.874960 43 H 3.380085 6.114652 7.755316 9.875844 9.147313 41 42 43 41 H 0.000000 42 H 6.515687 0.000000 43 H 6.775985 1.779837 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): 0.3357449 0.0584791 0.0557242 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 2822.9052163509 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 = 2822.8699986768 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= -0.000049 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3432 1155. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2464 1715. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000529 -0.000000113 -0.000000234 2 9 -0.000001641 0.000001439 0.000000634 3 9 0.000000316 0.000000019 0.000000121 4 8 -0.000001103 0.000000025 -0.000000373 5 1 -0.000001154 0.000000326 -0.000000146 6 7 -0.000001997 -0.000000250 -0.000000936 7 7 -0.000001021 -0.000000370 -0.000000668 8 7 -0.000001115 -0.000000416 -0.000000772 9 7 0.000000580 -0.000000197 0.000000050 10 7 0.000003107 -0.000000316 0.000000850 11 6 -0.000001569 -0.000000238 -0.000000769 12 6 -0.000001680 -0.000000357 -0.000000924 13 6 -0.000000645 -0.000000504 -0.000000670 14 6 -0.000000594 -0.000000040 -0.000000215 15 6 -0.000000599 0.000000275 0.000000118 16 6 -0.000001096 0.000000743 0.000000244 17 6 -0.000001171 0.000001103 0.000000508 18 6 -0.000000747 0.000001003 0.000000648 19 6 -0.000000249 0.000001012 0.000000490 20 6 -0.000000199 0.000000184 0.000000245 21 6 -0.000000062 -0.000000143 -0.000000071 22 6 0.000000042 -0.000000070 -0.000000085 23 6 0.000000028 -0.000000177 -0.000000199 24 6 0.000000571 -0.000000143 0.000000001 25 6 0.000001096 -0.000000212 0.000000231 26 6 0.000001109 -0.000000280 0.000000169 27 6 0.000001618 -0.000000281 0.000000345 28 6 0.000002136 -0.000000265 0.000000570 29 6 0.000002137 -0.000000203 0.000000613 30 6 0.000001625 -0.000000168 0.000000429 31 6 0.000002678 -0.000000299 0.000000702 32 1 -0.000001662 -0.000000163 -0.000000746 33 1 -0.000001857 -0.000000398 -0.000001006 34 1 -0.000001497 0.000000751 0.000000094 35 1 -0.000000713 0.000001427 0.000000953 36 1 0.000000361 -0.000000156 0.000000014 37 1 -0.000000113 -0.000000168 -0.000000212 38 1 0.000000721 -0.000000290 0.000000009 39 1 0.000001637 -0.000000341 0.000000293 40 1 0.000002531 -0.000000178 0.000000766 41 1 0.000001604 -0.000000132 0.000000477 42 1 -0.000000220 -0.000000649 -0.000000628 43 1 -0.000000664 -0.000000790 -0.000000925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000000889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000024 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= -4.96D-11 DEPred=-2.71D-11 R= 1.83D+00 Trust test= 1.83D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-3.86974356D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 -0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 -0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 -0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R17 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 -0.00000 0.00000 -0.00000 -0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 -0.00000 0.00000 -0.00000 -0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 -0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R33 2.63972 -0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 -0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 -0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 -0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 -0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84700 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0.00000 0.00000 0.00000 2.09310 A64 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 -0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 -0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 -0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 -0.00000 0.00000 -0.00000 -0.00000 3.13364 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 0.00000 0.00000 -0.77750 D7 1.29197 0.00000 0.00000 0.00000 0.00000 1.29198 D8 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0.00000 0.00000 0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93627 0.00000 0.00000 -0.00000 -0.00000 -2.93628 D33 -2.99295 -0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89022 -0.00000 0.00000 -0.00000 -0.00000 -0.89023 D37 -2.98596 0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24473 0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20338 -0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 -0.00000 0.00000 -0.00000 -0.00000 1.03035 D45 0.09161 0.00000 0.00000 -0.00000 -0.00000 0.09161 D46 -3.03115 -0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97014 -0.00000 0.00000 0.00000 0.00000 -1.97014 D48 1.19028 -0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21914 0.00000 0.00000 0.00000 0.00000 2.21914 D50 -0.90362 -0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 -0.00000 0.00000 -0.00000 -0.00000 -3.08135 D52 -0.00964 -0.00000 0.00000 0.00000 0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 0.00000 0.00000 0.00000 0.00000 3.04243 D55 0.04918 -0.00000 0.00000 -0.00000 -0.00000 0.04918 D56 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D57 -3.00152 -0.00000 0.00000 -0.00000 -0.00000 -3.00153 D58 0.08644 0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 0.00000 0.00000 -0.06331 D61 0.06371 -0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 -0.00000 0.00000 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D81 0.07810 0.00000 0.00000 0.00000 0.00000 0.07810 D82 -3.06295 0.00000 0.00000 0.00000 0.00000 -3.06295 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00894 0.00000 0.00000 0.00000 0.00000 0.00894 D85 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D91 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13502 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.832971D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233490 5.334818 7.763218 2 9 0 -0.209883 7.357435 1.458851 3 9 0 3.035376 10.100014 4.839440 4 8 0 2.786689 5.893094 5.091418 5 1 0 1.841230 5.708163 5.039604 6 7 0 4.846993 6.242500 1.499957 7 7 0 4.806155 8.242561 2.548192 8 7 0 4.711676 7.233171 3.441760 9 7 0 1.918375 7.707936 8.768187 10 7 0 -0.159771 9.190525 15.909504 11 6 0 4.889047 7.595876 1.403996 12 6 0 4.725139 6.052931 2.797279 13 6 0 4.466994 7.507001 4.832557 14 6 0 2.978499 7.285977 5.179772 15 6 0 2.077010 8.054421 4.163793 16 6 0 1.283489 7.344915 3.263293 17 6 0 0.549880 8.050003 2.326603 18 6 0 0.525030 9.443442 2.307309 19 6 0 1.348599 10.127426 3.174046 20 6 0 2.124178 9.440044 4.058439 21 6 0 2.626817 7.812878 6.505994 22 6 0 2.252301 7.097362 7.625953 23 6 0 1.777294 5.495467 9.377439 24 6 0 1.657978 6.836584 9.749518 25 6 0 1.270651 7.320232 11.080424 26 6 0 1.068333 6.441360 12.147552 27 6 0 0.700246 6.918348 13.391477 28 6 0 0.530012 8.292026 13.583790 29 6 0 0.732313 9.179793 12.523083 30 6 0 1.099854 8.692677 11.283603 31 6 0 0.149367 8.788418 14.867561 32 1 0 4.989774 8.118168 0.467340 33 1 0 4.646990 5.111136 3.311737 34 1 0 1.269202 6.266391 3.229065 35 1 0 -0.182955 9.937108 1.649703 36 1 0 2.643799 8.886339 6.628800 37 1 0 1.608258 4.622605 9.985547 38 1 0 1.201640 5.377075 12.017765 39 1 0 0.545597 6.235925 14.214068 40 1 0 0.599999 10.240742 12.676295 41 1 0 1.258166 9.368515 10.456557 42 1 0 4.749544 8.536213 5.018567 43 1 0 5.061623 6.838387 5.451945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057343 0.000000 3 F 5.647884 5.429717 0.000000 4 O 2.784998 4.931459 4.221791 0.000000 5 H 2.776928 4.443980 4.555700 0.964768 0.000000 6 N 6.847096 5.178491 5.414289 4.155181 4.674315 7 N 6.501544 5.208719 3.440292 4.008271 4.628292 8 N 5.331055 5.307459 3.603093 2.867535 3.621908 9 N 2.596334 7.620940 4.733369 4.191210 4.231711 10 N 9.325028 14.566541 11.557788 11.686987 11.588166 11 C 7.252867 5.104797 4.637788 4.573452 5.105908 12 C 5.602192 5.277079 4.837831 3.007692 3.669307 13 C 4.277346 5.768660 2.961975 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950007 15 C 4.514043 3.610039 2.357841 2.456719 2.515464 16 C 5.019194 2.342292 3.625454 2.776587 2.478974 17 C 6.305835 1.345320 4.085901 4.159300 3.809485 18 C 7.040353 2.368841 3.625549 5.046914 4.811458 19 C 6.694222 3.611595 2.370548 4.865592 4.822123 20 C 5.530842 4.067304 1.369600 3.753242 3.869067 21 C 2.806438 5.807578 2.859251 2.390011 2.682773 22 C 1.767981 6.645536 4.170586 2.856519 2.964466 23 C 1.685121 8.373760 6.586203 4.421195 4.343518 24 C 2.555758 8.514420 6.054426 4.884880 4.846669 25 C 3.984066 9.734888 7.056297 6.340606 6.278203 26 C 4.669519 10.803766 8.406159 7.283019 7.187341 27 C 6.044477 11.975338 9.418767 8.619476 8.515878 28 C 6.747294 12.183393 9.274122 9.108669 9.022126 29 C 6.300292 11.252820 8.073988 8.381676 8.323724 30 C 4.995343 10.001202 6.874160 7.001873 6.960207 31 C 8.169615 13.489636 10.517250 10.531445 10.437390 32 H 8.280940 5.347732 5.182919 5.584500 6.052028 33 H 5.068599 5.662885 5.460776 2.690621 3.348769 34 H 4.728236 2.551809 4.517670 2.431148 1.979112 35 H 8.024671 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099953 2.197305 3.368007 3.642865 37 H 2.415969 9.137258 7.649908 5.191853 5.069030 38 H 4.378090 10.835354 8.786188 7.124110 7.015229 39 H 6.728629 12.826695 10.440970 9.400147 9.280517 40 H 7.132650 11.610358 8.207750 9.011881 8.966826 41 H 4.947327 9.335863 5.936799 6.572644 6.563652 42 H 4.910455 6.217477 2.327217 3.293051 4.056673 43 H 3.949815 6.633475 3.888323 2.489755 3.437784 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971917 6.878476 6.033138 0.000000 10 N 15.536846 14.285787 13.528004 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941584 15.441608 12 C 1.316749 2.205241 1.344807 6.802110 14.340059 13 C 3.584631 2.423716 1.438460 4.693081 12.121880 14 C 4.256895 3.343739 2.455072 3.765452 11.340335 15 C 4.248751 3.177074 2.852587 4.620136 12.010648 16 C 4.125923 3.704904 3.434648 5.553262 12.861412 17 C 4.734511 4.266388 4.385355 6.594224 13.649161 18 C 5.438494 4.452884 4.868294 6.833472 13.621771 19 C 5.489443 3.987368 4.445072 6.121518 12.858649 20 C 4.917707 3.302698 3.456259 5.022378 12.071721 21 C 5.696988 4.538539 3.751297 2.372850 9.903988 22 C 6.707536 5.798044 4.855352 1.337537 8.877874 23 C 8.487393 7.959846 6.845620 2.299155 7.750713 24 C 8.864423 7.984165 7.019271 1.337936 6.840372 25 C 10.282853 9.281674 8.378390 2.432345 5.372534 26 C 11.299960 10.457693 9.470572 3.707681 4.818551 27 C 12.611920 11.669998 10.732546 4.845833 3.498983 28 C 12.994457 11.835213 11.021264 5.045667 2.586899 29 C 12.127143 10.815408 10.104212 4.203850 3.501968 30 C 10.759375 9.499825 8.756136 2.822589 4.820111 31 C 14.395910 13.181444 12.400902 6.441987 1.158837 32 H 2.145884 2.092639 3.115723 8.860352 16.313436 33 H 2.145351 3.227097 2.126999 6.630350 14.087232 34 H 3.973787 4.108391 3.581974 5.760325 13.091450 35 H 6.242831 5.345090 5.871981 7.749684 14.279351 36 H 6.176486 4.662788 4.143224 2.547911 9.699691 37 H 9.225979 8.868194 7.698533 3.331277 7.686683 38 H 11.165207 10.529784 9.450572 4.062805 5.616180 39 H 13.422022 12.580605 11.592814 5.805942 3.478751 40 H 12.606880 11.147329 10.546468 4.840096 3.483368 41 H 10.142600 8.740609 8.105172 2.458453 5.637096 42 H 4.201337 2.488411 2.045891 4.770871 11.964197 43 H 4.002418 3.235544 2.078259 4.651192 11.922922 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514621 0.000000 14 C 4.242961 3.201161 1.544353 0.000000 15 C 3.966648 3.589695 2.541444 1.560577 0.000000 16 C 4.064483 3.705583 3.552965 2.559184 1.394264 17 C 4.459351 4.652163 4.681713 3.823938 2.389019 18 C 4.824325 5.420014 5.066139 4.350311 2.790081 19 C 4.698574 5.305138 4.397916 3.841007 2.409882 20 C 4.253413 4.452871 3.134438 2.574346 1.390423 21 C 5.585263 4.610308 2.506034 1.469752 2.417962 22 C 6.775965 5.524660 3.588277 2.558660 3.596282 23 C 8.813089 7.231810 5.651258 4.719029 5.815513 24 C 8.981318 7.639059 5.702327 4.777898 5.732280 25 C 10.334507 9.063666 7.020494 6.142932 7.002074 26 C 11.461011 10.047424 8.136070 7.274069 8.207302 27 C 12.716321 11.365991 9.369632 8.529812 9.398739 28 C 12.955046 11.788192 9.628093 8.811058 9.549137 29 C 11.975865 10.968646 8.711502 7.909242 8.541218 30 C 10.638026 9.598367 7.372886 6.539485 7.214839 31 C 14.323209 13.195161 10.999329 10.203655 10.900697 32 H 1.077153 3.124716 4.438687 5.190836 4.706594 33 H 3.141974 1.075989 2.843494 3.317130 3.999215 34 H 4.266344 3.489342 3.786314 2.786846 2.173320 35 H 5.591685 6.363423 6.136612 5.429979 3.869444 36 H 5.831382 5.200071 2.907422 2.184688 2.662629 37 H 9.656445 7.964419 6.560900 5.662736 6.774209 38 H 11.453041 9.893897 8.174738 7.318421 8.343820 39 H 13.594594 12.159159 10.247231 9.414889 10.327642 40 H 12.347306 11.495629 9.162489 8.401532 8.912028 41 H 9.913346 9.037563 6.737299 5.927982 6.480450 42 H 3.737488 3.331878 1.083380 2.173862 2.846964 43 H 4.121828 2.788802 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784703 2.381554 1.377438 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540992 4.673030 4.970434 4.253569 2.981752 22 C 4.475788 5.647024 6.064284 5.460535 4.269864 23 C 6.406800 7.599112 8.193987 7.753767 6.631123 24 C 6.516882 7.602626 7.966540 7.359496 6.275646 25 C 7.817180 8.813709 9.057126 8.390305 7.384470 26 C 8.932679 9.965318 10.302333 9.705124 8.691414 27 C 10.153927 11.123610 11.369503 10.729139 9.772008 28 C 10.391217 11.259806 11.335115 10.601960 9.725823 29 C 9.455912 10.260503 10.221278 9.417128 8.582262 30 C 8.134835 8.996852 9.025959 8.239253 7.335584 31 C 11.748572 12.569061 12.582929 11.830865 11.007344 32 H 4.706572 4.813955 5.007571 4.962008 4.780689 33 H 4.037977 5.137484 6.063687 6.005123 5.065727 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943737 4.857247 4.845083 3.892706 2.680177 37 H 7.259830 8.457342 9.130673 8.761679 7.655358 38 H 8.973287 10.074123 10.549223 10.039860 8.983857 39 H 11.031492 12.025087 12.331242 11.733315 10.765459 40 H 9.872059 10.579129 10.399864 9.532364 8.788156 41 H 7.472526 8.266577 8.182503 7.322506 6.456858 42 H 4.063707 5.012011 5.101030 4.183377 2.937909 43 H 4.395573 5.620641 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523101 2.220529 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011415 4.719849 3.011787 2.500890 1.397179 27 C 7.205673 5.973456 4.392849 3.766670 2.414091 28 C 7.397389 6.315799 5.202868 4.253500 2.785637 29 C 6.454685 5.534326 4.955938 3.747019 2.414340 30 C 5.092269 4.153500 3.783455 2.471842 1.397876 31 C 8.775262 7.728058 6.605687 5.681543 4.213698 32 H 6.491696 7.731853 9.827943 9.944956 11.274136 33 H 4.645835 5.319031 6.721280 7.304545 8.753986 34 H 3.869497 4.581443 6.217314 6.556872 7.921769 35 H 5.999228 7.050546 9.126262 8.866188 9.894418 36 H 1.080597 2.085192 4.450154 3.861635 4.914793 37 H 4.829346 3.479496 1.077151 2.227080 2.930858 38 H 6.192244 4.832317 2.704943 2.735573 2.158525 39 H 8.138345 6.859896 5.045625 4.640086 3.394282 40 H 6.933622 6.173887 5.897974 4.612335 3.394990 41 H 4.460960 3.762813 4.053947 2.659028 2.141221 42 H 2.691027 3.886512 6.089350 5.901561 7.094182 43 H 2.826470 3.561695 5.291480 5.482147 6.803192 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708319 2.445292 1.428062 2.447361 3.709090 32 H 12.434498 13.670148 13.854998 12.829418 11.508826 33 H 9.625378 10.974696 11.514453 10.804053 9.431874 34 H 8.922464 10.199185 10.576858 9.754739 8.413746 35 H 11.135116 12.155748 12.068018 10.938082 9.798277 36 H 6.238321 7.306448 7.293367 6.203424 4.908000 37 H 2.876397 4.206576 5.251154 5.289077 4.302198 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385814 3.863721 3.386535 2.140716 1.079733 42 H 8.292295 9.440335 9.551290 8.536399 7.252268 43 H 7.806097 9.058928 9.422074 8.615457 7.289872 31 32 33 34 35 31 C 0.000000 32 H 15.206746 0.000000 33 H 12.933989 4.153353 0.000000 34 H 11.961155 4.989876 3.570841 0.000000 35 H 13.271838 5.609246 7.027142 4.251742 0.000000 36 H 8.608656 6.637565 5.409975 4.506866 5.821173 37 H 6.581521 10.688773 7.349305 6.961827 10.046824 38 H 4.567918 12.460974 9.366754 8.833838 11.410860 39 H 2.664446 14.569354 11.702452 11.008852 13.118416 40 H 2.667201 13.146635 11.418665 10.271000 11.058523 41 H 4.585073 10.736514 8.980972 7.865109 8.942081 42 H 10.873266 4.576695 3.828176 4.524068 6.135251 43 H 10.797532 5.146775 2.781331 4.432926 7.180857 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590577 2.205556 0.000000 39 H 8.304423 4.648919 2.447808 0.000000 40 H 6.525620 6.310323 4.944784 4.290253 0.000000 41 H 4.099293 4.782058 4.286275 4.943659 2.474105 42 H 2.673874 7.060800 8.459111 10.369269 8.874961 43 H 3.380085 6.114652 7.755315 9.875842 9.147313 41 42 43 41 H 0.000000 42 H 6.515688 0.000000 43 H 6.775986 1.779837 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): 0.3357449 0.0584791 0.0557242 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 2822.9052171904 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 = 2822.8699995173 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2100. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1951 718. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2100. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1196 806. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 1 cycles NFock= 1 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 -0.000000486 -0.000000123 -0.000000332 2 9 -0.000001631 0.000001462 0.000000668 3 9 0.000000217 -0.000000061 0.000000004 4 8 -0.000001099 -0.000000003 -0.000000406 5 1 -0.000001152 0.000000339 -0.000000121 6 7 -0.000002020 -0.000000239 -0.000000923 7 7 -0.000001022 -0.000000344 -0.000000676 8 7 -0.000001083 -0.000000439 -0.000000755 9 7 0.000000578 -0.000000142 0.000000020 10 7 0.000003093 -0.000000298 0.000000875 11 6 -0.000001596 -0.000000239 -0.000000780 12 6 -0.000001667 -0.000000370 -0.000000935 13 6 -0.000000615 -0.000000525 -0.000000678 14 6 -0.000000578 -0.000000080 -0.000000176 15 6 -0.000000645 0.000000417 0.000000054 16 6 -0.000001147 0.000000747 0.000000214 17 6 -0.000001165 0.000001044 0.000000500 18 6 -0.000000694 0.000001103 0.000000689 19 6 -0.000000186 0.000000716 0.000000557 20 6 -0.000000144 0.000000389 0.000000279 21 6 -0.000000041 -0.000000102 -0.000000127 22 6 0.000000037 -0.000000096 -0.000000066 23 6 -0.000000008 -0.000000162 -0.000000115 24 6 0.000000552 -0.000000199 0.000000074 25 6 0.000001103 -0.000000200 0.000000225 26 6 0.000001070 -0.000000275 0.000000219 27 6 0.000001585 -0.000000200 0.000000340 28 6 0.000002127 -0.000000239 0.000000593 29 6 0.000002147 -0.000000268 0.000000680 30 6 0.000001635 -0.000000136 0.000000481 31 6 0.000002726 -0.000000361 0.000000558 32 1 -0.000001670 -0.000000162 -0.000000743 33 1 -0.000001851 -0.000000393 -0.000001011 34 1 -0.000001495 0.000000737 0.000000095 35 1 -0.000000732 0.000001438 0.000000946 36 1 0.000000354 -0.000000141 0.000000018 37 1 -0.000000115 -0.000000200 -0.000000190 38 1 0.000000704 -0.000000310 -0.000000006 39 1 0.000001620 -0.000000342 0.000000269 40 1 0.000002557 -0.000000195 0.000000757 41 1 0.000001630 -0.000000129 0.000000470 42 1 -0.000000220 -0.000000629 -0.000000621 43 1 -0.000000671 -0.000000788 -0.000000925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003093 RMS 0.000000889 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 0.000000040 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 Trust test= 0.00D+00 RLast= 4.71D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07558 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-3.89491769D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 -0.00000 -0.00000 3.34100 R2 3.18442 0.00000 0.00000 0.00000 0.00000 3.18442 R3 2.54229 -0.00000 0.00000 0.00000 0.00000 2.54229 R4 2.58817 -0.00000 0.00000 -0.00000 -0.00000 2.58817 R5 1.82315 -0.00000 0.00000 0.00000 0.00000 1.82315 R6 2.66225 0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56516 0.00000 0.00000 -0.00000 -0.00000 2.56516 R8 2.48829 0.00000 0.00000 0.00000 0.00000 2.48829 R9 2.55376 0.00000 0.00000 -0.00000 -0.00000 2.55376 R10 2.48860 -0.00000 0.00000 0.00000 0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 -0.00000 2.54132 R12 2.71830 -0.00000 0.00000 -0.00000 -0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 -0.00000 2.52758 R14 2.52833 0.00000 0.00000 0.00000 0.00000 2.52833 R15 2.18988 0.00000 0.00000 0.00000 0.00000 2.18988 R16 2.03552 0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 -0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 0.00000 0.00000 0.00000 0.00000 2.91840 R19 2.04729 0.00000 0.00000 -0.00000 -0.00000 2.04729 R20 2.05648 -0.00000 0.00000 -0.00000 -0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 0.00000 0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 -0.00000 0.00000 -0.00000 -0.00000 2.62752 R25 2.61351 -0.00000 0.00000 -0.00000 -0.00000 2.61351 R26 2.03932 0.00000 0.00000 -0.00000 -0.00000 2.03932 R27 2.63389 0.00000 0.00000 0.00000 0.00000 2.63389 R28 2.60298 0.00000 0.00000 -0.00000 -0.00000 2.60298 R29 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 -0.00000 0.00000 -0.00000 -0.00000 2.57458 R31 2.60928 -0.00000 0.00000 0.00000 0.00000 2.60928 R32 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 0.00000 0.00000 0.00000 0.00000 2.63972 R34 2.03552 0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 0.00000 0.00000 0.00000 0.00000 2.77426 R36 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R37 2.64160 -0.00000 0.00000 0.00000 0.00000 2.64160 R38 2.61190 -0.00000 0.00000 -0.00000 -0.00000 2.61190 R39 2.04171 0.00000 0.00000 -0.00000 -0.00000 2.04171 R40 2.64086 -0.00000 0.00000 -0.00000 -0.00000 2.64086 R41 2.04079 -0.00000 0.00000 -0.00000 -0.00000 2.04079 R42 2.64167 -0.00000 0.00000 -0.00000 -0.00000 2.64167 R43 2.69865 -0.00000 0.00000 -0.00000 -0.00000 2.69865 R44 2.61075 -0.00000 0.00000 -0.00000 -0.00000 2.61075 R45 2.04107 -0.00000 0.00000 -0.00000 -0.00000 2.04107 R46 2.04040 0.00000 0.00000 -0.00000 -0.00000 2.04040 A1 1.55301 0.00000 0.00000 0.00000 0.00000 1.55301 A2 1.90320 -0.00000 0.00000 -0.00000 -0.00000 1.90320 A3 1.78857 0.00000 0.00000 0.00000 0.00000 1.78857 A4 1.78453 0.00000 0.00000 -0.00000 -0.00000 1.78453 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10484 -0.00000 0.00000 -0.00000 -0.00000 2.10484 A7 2.25509 0.00000 0.00000 -0.00000 -0.00000 2.25509 A8 1.95806 0.00000 0.00000 0.00000 0.00000 1.95806 A9 2.01111 -0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 0.00000 0.00000 0.00000 0.00000 2.15053 A11 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A12 1.92489 -0.00000 0.00000 -0.00000 -0.00000 1.92489 A13 2.21906 0.00000 0.00000 -0.00000 -0.00000 2.21906 A14 2.13923 0.00000 0.00000 0.00000 0.00000 2.13923 A15 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A16 1.87810 0.00000 0.00000 0.00000 0.00000 1.87810 A17 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 -0.00000 0.00000 0.00000 0.00000 1.92138 A21 1.83240 0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 -0.00000 0.00000 -0.00000 -0.00000 1.94697 A23 1.95893 -0.00000 0.00000 0.00000 0.00000 1.95893 A24 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A25 1.96296 0.00000 0.00000 0.00000 0.00000 1.96296 A26 1.84700 -0.00000 0.00000 -0.00000 -0.00000 1.84699 A27 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A28 2.11817 0.00000 0.00000 -0.00000 -0.00000 2.11817 A29 2.06859 0.00000 0.00000 0.00000 0.00000 2.06859 A30 2.07132 0.00000 0.00000 -0.00000 -0.00000 2.07132 A31 2.13719 -0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 -0.00000 0.00000 0.00000 0.00000 2.07261 A33 2.06459 0.00000 0.00000 -0.00000 -0.00000 2.06459 A34 2.08940 0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 0.00000 0.00000 2.12766 A36 2.06811 -0.00000 0.00000 -0.00000 -0.00000 2.06811 A37 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 A38 2.14784 0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 0.00000 0.00000 0.00000 0.00000 2.09243 A40 2.04831 0.00000 0.00000 0.00000 0.00000 2.04831 A41 2.10108 -0.00000 0.00000 0.00000 0.00000 2.10108 A42 2.13254 -0.00000 0.00000 -0.00000 -0.00000 2.13254 A43 2.22816 -0.00000 0.00000 -0.00000 -0.00000 2.22816 A44 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 -0.00000 0.00000 -0.00000 -0.00000 1.96723 A47 2.19255 0.00000 0.00000 0.00000 0.00000 2.19256 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 -0.00000 0.00000 -0.00000 -0.00000 1.94960 A50 2.10137 0.00000 0.00000 -0.00000 -0.00000 2.10137 A51 2.23219 0.00000 0.00000 0.00000 0.00000 2.23219 A52 1.99684 -0.00000 0.00000 -0.00000 -0.00000 1.99684 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18990 0.00000 0.00000 0.00000 0.00000 2.18990 A55 2.12161 0.00000 0.00000 0.00000 0.00000 2.12161 A56 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A57 2.08161 -0.00000 0.00000 -0.00000 -0.00000 2.08160 A58 2.10467 -0.00000 0.00000 0.00000 0.00000 2.10467 A59 2.10601 0.00000 0.00000 0.00000 0.00000 2.10601 A60 2.07250 0.00000 0.00000 -0.00000 -0.00000 2.07250 A61 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A62 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A63 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A64 2.09694 0.00000 0.00000 -0.00000 -0.00000 2.09694 A65 2.09192 -0.00000 0.00000 0.00000 0.00000 2.09192 A66 2.09432 -0.00000 0.00000 0.00000 0.00000 2.09432 A67 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A68 2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A69 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A70 2.10491 -0.00000 0.00000 0.00000 0.00000 2.10491 A71 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A72 2.10078 0.00000 0.00000 -0.00000 -0.00000 2.10078 A73 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D2 3.08384 0.00000 0.00000 0.00001 0.00001 3.08385 D3 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D4 3.13364 -0.00000 0.00000 0.00001 0.00001 3.13365 D5 -2.85364 0.00000 0.00000 -0.00000 -0.00000 -2.85364 D6 -0.77750 -0.00000 0.00000 -0.00000 -0.00000 -0.77750 D7 1.29198 -0.00000 0.00000 -0.00001 -0.00001 1.29197 D8 0.00376 0.00000 0.00000 0.00000 0.00000 0.00376 D9 3.13801 0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 0.00000 0.00000 0.00000 0.00000 -0.01234 D11 3.13179 -0.00000 0.00000 -0.00000 -0.00000 3.13178 D12 -0.01354 0.00000 0.00000 0.00000 0.00000 -0.01354 D13 -3.03366 0.00000 0.00000 0.00000 0.00000 -3.03366 D14 0.00605 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D15 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D16 0.01715 -0.00000 0.00000 -0.00000 -0.00000 0.01715 D17 -3.12684 0.00000 0.00000 0.00000 0.00000 -3.12684 D18 3.02373 -0.00000 0.00000 -0.00000 -0.00000 3.02373 D19 -0.12026 -0.00000 0.00000 -0.00000 -0.00000 -0.12026 D20 1.74902 -0.00000 0.00000 -0.00000 -0.00000 1.74902 D21 -0.35856 -0.00000 0.00000 -0.00000 -0.00000 -0.35856 D22 -2.45076 -0.00000 0.00000 -0.00000 -0.00000 -2.45077 D23 -1.24486 -0.00000 0.00000 -0.00000 -0.00000 -1.24486 D24 2.93075 0.00000 0.00000 -0.00000 -0.00000 2.93075 D25 0.83854 0.00000 0.00000 -0.00000 -0.00000 0.83854 D26 0.00798 -0.00000 0.00000 -0.00000 -0.00000 0.00797 D27 -3.08262 -0.00000 0.00000 -0.00001 -0.00001 -3.08263 D28 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 -3.13965 0.00000 0.00000 0.00000 0.00000 -3.13965 D30 1.21195 0.00000 0.00000 0.00000 0.00000 1.21196 D31 -0.88378 0.00000 0.00000 0.00000 0.00000 -0.88378 D32 -2.93628 0.00000 0.00000 0.00000 0.00000 -2.93627 D33 -2.99295 -0.00000 0.00000 0.00000 0.00000 -2.99294 D34 1.19450 0.00000 0.00000 0.00000 0.00000 1.19451 D35 -0.85799 0.00000 0.00000 0.00000 0.00000 -0.85799 D36 -0.89023 -0.00000 0.00000 0.00000 0.00000 -0.89022 D37 -2.98596 0.00000 0.00000 0.00000 0.00000 -2.98596 D38 1.24473 0.00000 0.00000 0.00001 0.00001 1.24474 D39 -0.06819 0.00000 0.00000 0.00000 0.00000 -0.06819 D40 -3.11765 0.00000 0.00000 0.00000 0.00000 -3.11765 D41 1.95647 0.00000 0.00000 0.00000 0.00000 1.95648 D42 -1.09299 0.00000 0.00000 0.00000 0.00000 -1.09299 D43 -2.20338 0.00000 0.00000 0.00000 0.00000 -2.20337 D44 1.03035 0.00000 0.00000 0.00000 0.00000 1.03035 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-0.00010 -0.00010 0.07799 D82 -3.06295 -0.00000 0.00000 -0.00010 -0.00010 -3.06305 D83 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13840 D84 0.00894 0.00000 0.00000 -0.00001 -0.00001 0.00894 D85 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00264 D86 -3.13320 -0.00000 0.00000 -0.00001 -0.00001 -3.13321 D87 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D88 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D89 -0.00244 0.00000 0.00000 0.00000 0.00000 -0.00244 D90 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D91 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D92 -3.14069 -0.00000 0.00000 -0.00000 -0.00000 -3.14069 D93 3.13502 0.00000 0.00000 0.00001 0.00001 3.13503 D94 -0.00474 0.00000 0.00000 0.00001 0.00001 -0.00473 D95 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D96 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D97 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D98 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D99 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D100 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D102 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00029 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D105 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D106 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000392 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-2.981432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233533 5.334818 7.763227 2 9 0 -0.209901 7.357386 1.458877 3 9 0 3.035356 10.100014 4.839429 4 8 0 2.786720 5.893093 5.091424 5 1 0 1.841263 5.708150 5.039618 6 7 0 4.846993 6.242528 1.499946 7 7 0 4.806137 8.242588 2.548184 8 7 0 4.711680 7.233196 3.441751 9 7 0 1.918389 7.707935 8.768188 10 7 0 -0.159800 9.190534 15.909490 11 6 0 4.889027 7.595906 1.403986 12 6 0 4.725153 6.052956 2.797269 13 6 0 4.467003 7.507020 4.832550 14 6 0 2.978513 7.285979 5.179773 15 6 0 2.077008 8.054408 4.163798 16 6 0 1.283487 7.344890 3.263308 17 6 0 0.549862 8.049966 2.326621 18 6 0 0.524998 9.443405 2.307320 19 6 0 1.348567 10.127401 3.174049 20 6 0 2.124160 9.440031 4.058438 21 6 0 2.626830 7.812878 6.505996 22 6 0 2.252324 7.097361 7.625958 23 6 0 1.777327 5.495465 9.377446 24 6 0 1.657994 6.836582 9.749521 25 6 0 1.270657 7.320232 11.080424 26 6 0 1.068224 6.441353 12.147524 27 6 0 0.700130 6.918343 13.391446 28 6 0 0.530001 8.292030 13.583784 29 6 0 0.732416 9.179804 12.523104 30 6 0 1.099965 8.692686 11.283627 31 6 0 0.149347 8.788425 14.867550 32 1 0 4.989737 8.118200 0.467329 33 1 0 4.647021 5.111160 3.311727 34 1 0 1.269210 6.266366 3.229084 35 1 0 -0.182998 9.937061 1.649719 36 1 0 2.643798 8.886340 6.628798 37 1 0 1.608306 4.622602 9.985555 38 1 0 1.201440 5.377059 12.017718 39 1 0 0.545390 6.235914 14.214015 40 1 0 0.600184 10.240761 12.676334 41 1 0 1.258363 9.368530 10.456603 42 1 0 4.749542 8.536235 5.018560 43 1 0 5.061644 6.838413 5.451933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057334 0.000000 3 F 5.647886 5.429717 0.000000 4 O 2.784999 4.931458 4.221790 0.000000 5 H 2.776922 4.443980 4.555701 0.964768 0.000000 6 N 6.847101 5.178491 5.414274 4.155182 4.674318 7 N 6.501546 5.208724 3.440276 4.008272 4.628293 8 N 5.331060 5.307463 3.603083 2.867536 3.621910 9 N 2.596333 7.620927 4.733372 4.191211 4.231705 10 N 9.325031 14.566508 11.557787 11.686987 11.588157 11 C 7.252870 5.104798 4.637771 4.573452 5.105909 12 C 5.602199 5.277081 4.837821 3.007694 3.669311 13 C 4.277350 5.768664 2.961972 2.344169 3.189564 14 C 3.322086 4.900627 2.835112 1.408801 1.950006 15 C 4.514040 3.610039 2.357841 2.456718 2.515465 16 C 5.019188 2.342292 3.625453 2.776587 2.478974 17 C 6.305828 1.345320 4.085901 4.159299 3.809485 18 C 7.040348 2.368841 3.625549 5.046913 4.811459 19 C 6.694219 3.611595 2.370548 4.865591 4.822124 20 C 5.530841 4.067304 1.369600 3.753241 3.869068 21 C 2.806438 5.807574 2.859254 2.390012 2.682771 22 C 1.767980 6.645528 4.170588 2.856520 2.964462 23 C 1.685122 8.373742 6.586206 4.421196 4.343510 24 C 2.555758 8.514401 6.054430 4.884881 4.846662 25 C 3.984067 9.734865 7.056300 6.340607 6.278195 26 C 4.669521 10.803698 8.406169 7.283020 7.187316 27 C 6.044479 11.975271 9.418775 8.619476 8.515855 28 C 6.747296 12.183364 9.274123 9.108670 9.022118 29 C 6.300294 11.252835 8.073982 8.381677 8.323731 30 C 4.995345 10.001224 6.874155 7.001875 6.960218 31 C 8.169617 13.489605 10.517249 10.531445 10.437381 32 H 8.280942 5.347732 5.182899 5.584499 6.052029 33 H 5.068610 5.662885 5.460769 2.690624 3.348773 34 H 4.728229 2.551809 4.517670 2.431147 1.979111 35 H 8.024664 2.586865 4.534160 6.084261 5.785563 36 H 3.750808 6.099949 2.197309 3.368008 3.642863 37 H 2.415968 9.137240 7.649911 5.191852 5.069021 38 H 4.378093 10.835252 8.786205 7.124111 7.015189 39 H 6.728630 12.826601 10.440981 9.400147 9.280484 40 H 7.132652 11.610402 8.207738 9.011882 8.966843 41 H 4.947328 9.335928 5.936786 6.572647 6.563679 42 H 4.910455 6.217483 2.327214 3.293050 4.056673 43 H 3.949821 6.633476 3.888322 2.489754 3.437783 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184110 1.351391 0.000000 9 N 7.971918 6.878474 6.033141 0.000000 10 N 15.536849 14.285785 13.528008 7.583875 0.000000 11 C 1.357426 1.316912 2.077378 7.941582 15.441605 12 C 1.316749 2.205242 1.344807 6.802115 14.340067 13 C 3.584631 2.423716 1.438460 4.693085 12.121886 14 C 4.256893 3.343737 2.455071 3.765452 11.340333 15 C 4.248745 3.177069 2.852584 4.620132 12.010636 16 C 4.125921 3.704906 3.434650 5.553252 12.861392 17 C 4.734507 4.266388 4.385357 6.594213 13.649134 18 C 5.438484 4.452879 4.868291 6.833462 13.621744 19 C 5.489430 3.987357 4.445066 6.121512 12.858630 20 C 4.917695 3.302686 3.456252 5.022375 12.071710 21 C 5.696987 4.538536 3.751297 2.372850 9.903987 22 C 6.707538 5.798042 4.855354 1.337536 8.877873 23 C 8.487400 7.959849 6.845627 2.299155 7.750716 24 C 8.864428 7.984166 7.019277 1.337936 6.840372 25 C 10.282858 9.281674 8.378397 2.432345 5.372534 26 C 11.299980 10.457714 9.470600 3.707684 4.818551 27 C 12.611937 11.670015 10.732572 4.845835 3.498982 28 C 12.994460 11.835212 11.021270 5.045666 2.586899 29 C 12.127133 10.815388 10.104197 4.203846 3.501967 30 C 10.759364 9.499804 8.756119 2.822585 4.820111 31 C 14.395913 13.181442 12.400907 6.441986 1.158837 32 H 2.145884 2.092639 3.115723 8.860348 16.313429 33 H 2.145351 3.227097 2.126999 6.630358 14.087245 34 H 3.973791 4.108397 3.581980 5.760315 13.091429 35 H 6.242821 5.345086 5.871979 7.749673 14.279318 36 H 6.176482 4.662782 4.143222 2.547911 9.699688 37 H 9.225985 8.868197 7.698539 3.331278 7.686691 38 H 11.165241 10.529823 9.450621 4.062812 5.616179 39 H 13.422048 12.580633 11.592852 5.805945 3.478751 40 H 12.606859 11.147294 10.546438 4.840090 3.483368 41 H 10.142576 8.740569 8.105134 2.458445 5.637096 42 H 4.201337 2.488411 2.045891 4.770873 11.964201 43 H 4.002418 3.235545 2.078259 4.651201 11.922938 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514620 0.000000 14 C 4.242958 3.201160 1.544353 0.000000 15 C 3.966641 3.589692 2.541444 1.560577 0.000000 16 C 4.064481 3.705584 3.552968 2.559184 1.394264 17 C 4.459347 4.652162 4.681716 3.823938 2.389019 18 C 4.824315 5.420009 5.066140 4.350311 2.790081 19 C 4.698558 5.305129 4.397916 3.841007 2.409881 20 C 4.253399 4.452863 3.134436 2.574346 1.390423 21 C 5.585259 4.610308 2.506034 1.469752 2.417961 22 C 6.775964 5.524663 3.588279 2.558661 3.596280 23 C 8.813092 7.231819 5.651265 4.719030 5.815507 24 C 8.981319 7.639067 5.702334 4.777899 5.732275 25 C 10.334508 9.063674 7.020502 6.142932 7.002066 26 C 11.461027 10.047451 8.136104 7.274074 8.207282 27 C 12.716334 11.366015 9.369662 8.529815 9.398720 28 C 12.955044 11.788200 9.628100 8.811058 9.549127 29 C 11.975848 10.968637 8.711485 7.909237 8.541221 30 C 10.638009 9.598356 7.372865 6.539480 7.214845 31 C 14.323206 13.195169 10.999335 10.203653 10.900687 32 H 1.077153 3.124717 4.438687 5.190833 4.706585 33 H 3.141974 1.075989 2.843494 3.317130 3.999213 34 H 4.266349 3.489348 3.786318 2.786846 2.173320 35 H 5.591675 6.363418 6.136613 5.429979 3.869444 36 H 5.831375 5.200069 2.907422 2.184688 2.662628 37 H 9.656448 7.964428 6.560905 5.662736 6.774203 38 H 11.453074 9.893941 8.174795 7.318432 8.343793 39 H 13.594617 12.159194 10.247275 9.414895 10.327616 40 H 12.347278 11.495608 9.162454 8.401524 8.912038 41 H 9.913314 9.037536 6.737252 5.927973 6.480470 42 H 3.737489 3.331877 1.083380 2.173862 2.846966 43 H 4.121829 2.788801 1.088242 2.147981 3.470733 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784702 2.381554 1.377437 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540990 4.673027 4.970432 4.253568 2.981752 22 C 4.475783 5.647017 6.064279 5.460532 4.269863 23 C 6.406788 7.599098 8.193975 7.753760 6.631120 24 C 6.516869 7.602611 7.966527 7.359488 6.275642 25 C 7.817166 8.813690 9.057109 8.390294 7.384464 26 C 8.932638 9.965264 10.302283 9.705092 8.691398 27 C 10.153887 11.123557 11.369452 10.729106 9.771992 28 C 10.391200 11.259783 11.335092 10.601944 9.725815 29 C 9.455920 10.260514 10.221289 9.417134 8.582264 30 C 8.134848 8.996870 9.025976 8.239264 7.335589 31 C 11.748553 12.569035 12.582904 11.830847 11.007334 32 H 4.706569 4.813949 5.007557 4.961990 4.780672 33 H 4.037977 5.137483 6.063683 6.005117 5.065721 34 H 1.079162 2.124414 3.390734 3.862242 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943734 4.857244 4.845081 3.892704 2.680177 37 H 7.259819 8.457328 9.130662 8.761672 7.655355 38 H 8.973226 10.074044 10.549150 10.039815 8.983836 39 H 11.031437 12.025014 12.331172 11.733270 10.765437 40 H 9.872084 10.579163 10.399898 9.532384 8.788163 41 H 7.472566 8.266631 8.182557 7.322542 6.456875 42 H 4.063712 5.012016 5.101034 4.183379 2.937909 43 H 4.395574 5.620642 6.103747 5.458309 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786461 2.420621 0.000000 24 C 3.523102 2.220530 1.396880 0.000000 25 C 4.796592 3.598149 2.546884 1.468077 0.000000 26 C 6.011421 4.719852 3.011787 2.500891 1.397180 27 C 7.205678 5.973459 4.392850 3.766671 2.414092 28 C 7.397389 6.315799 5.202871 4.253501 2.785637 29 C 6.454679 5.534323 4.955942 3.747019 2.414341 30 C 5.092263 4.153497 3.783459 2.471842 1.397876 31 C 8.775261 7.728057 6.605690 5.681543 4.213698 32 H 6.491690 7.731850 9.827945 9.944955 11.274133 33 H 4.645838 5.319037 6.721294 7.304557 8.753998 34 H 3.869493 4.581437 6.217300 6.556858 7.921753 35 H 5.999226 7.050540 9.126248 8.866172 9.894397 36 H 1.080597 2.085192 4.450154 3.861636 4.914793 37 H 4.829346 3.479496 1.077151 2.227081 2.930862 38 H 6.192256 4.832324 2.704940 2.735575 2.158526 39 H 8.138352 6.859899 5.045625 4.640086 3.394282 40 H 6.933612 6.173883 5.897979 4.612335 3.394990 41 H 4.460947 3.762807 4.053952 2.659028 2.141221 42 H 2.691026 3.886513 6.089354 5.901566 7.094188 43 H 2.826473 3.561701 5.291493 5.482161 6.803208 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411602 2.784072 2.403352 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447360 3.709089 32 H 12.434510 13.670156 13.854993 12.829400 11.508808 33 H 9.625410 10.974726 11.514466 10.804049 9.431868 34 H 8.922421 10.199143 10.576840 9.754746 8.413758 35 H 11.135055 12.155687 12.067990 10.938095 9.798298 36 H 6.238328 7.306454 7.293365 6.203414 4.907989 37 H 2.876396 4.206579 5.251162 5.289086 4.302207 38 H 1.080425 2.124617 3.376455 3.864747 3.397436 39 H 2.141482 1.079942 2.150591 3.400095 3.863995 40 H 3.864480 3.399975 2.150800 1.080090 2.141483 41 H 3.385813 3.863721 3.386535 2.140716 1.079733 42 H 8.292332 9.440367 9.551294 8.536373 7.252238 43 H 7.806151 9.058977 9.422090 8.615439 7.289848 31 32 33 34 35 31 C 0.000000 32 H 15.206740 0.000000 33 H 12.934002 4.153353 0.000000 34 H 11.961135 4.989880 3.570845 0.000000 35 H 13.271807 5.609233 7.027139 4.251742 0.000000 36 H 8.608653 6.637557 5.409977 4.506863 5.821170 37 H 6.581529 10.688774 7.349317 6.961813 10.046811 38 H 4.567917 12.461000 9.366804 8.833773 11.410771 39 H 2.664446 14.569372 11.702493 11.008794 13.118329 40 H 2.667201 13.146606 11.418650 10.271024 11.058564 41 H 4.585073 10.736483 8.980950 7.865148 8.942144 42 H 10.873270 4.576696 3.828176 4.524073 6.135255 43 H 10.797548 5.146776 2.781330 4.432927 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590593 2.205546 0.000000 39 H 8.304432 4.648919 2.447806 0.000000 40 H 6.525604 6.310334 4.944783 4.290252 0.000000 41 H 4.099272 4.782068 4.286276 4.943658 2.474105 42 H 2.673873 7.060802 8.459175 10.369319 8.874913 43 H 3.380088 6.114661 7.755402 9.875912 9.147271 41 42 43 41 H 0.000000 42 H 6.515624 0.000000 43 H 6.775925 1.779838 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): 0.3357444 0.0584791 0.0557243 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 2822.9057398356 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 = 2822.8705221509 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.chk" B after Tr= 0.000098 -0.000055 0.000030 Rot= 1.000000 0.000001 -0.000000 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 18. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2047 1763. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 18. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 1691 219. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 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 -0.000000656 -0.000000226 -0.000000279 2 9 -0.000001570 0.000001523 0.000000704 3 9 0.000000347 0.000000094 0.000000159 4 8 -0.000001103 -0.000000063 -0.000000314 5 1 -0.000001120 0.000000321 -0.000000162 6 7 -0.000002032 -0.000000315 -0.000000910 7 7 -0.000001205 -0.000000397 -0.000000734 8 7 -0.000000934 -0.000000439 -0.000000659 9 7 0.000000580 -0.000000186 0.000000023 10 7 0.000003116 -0.000000315 0.000000855 11 6 -0.000001398 -0.000000184 -0.000000739 12 6 -0.000001801 -0.000000327 -0.000001056 13 6 -0.000000707 -0.000000512 -0.000000737 14 6 -0.000000411 0.000000009 -0.000000199 15 6 -0.000000679 0.000000332 0.000000163 16 6 -0.000001132 0.000000784 0.000000204 17 6 -0.000001227 0.000001093 0.000000387 18 6 -0.000000674 0.000001037 0.000000764 19 6 -0.000000220 0.000000816 0.000000490 20 6 -0.000000357 0.000000257 0.000000117 21 6 -0.000000084 -0.000000232 -0.000000150 22 6 0.000000038 0.000000042 0.000000023 23 6 0.000000113 -0.000000143 -0.000000183 24 6 0.000000457 -0.000000158 0.000000007 25 6 0.000001104 -0.000000226 0.000000255 26 6 0.000001148 -0.000000286 0.000000089 27 6 0.000001659 -0.000000315 0.000000365 28 6 0.000002141 -0.000000276 0.000000562 29 6 0.000002104 -0.000000146 0.000000548 30 6 0.000001613 -0.000000203 0.000000382 31 6 0.000002632 -0.000000264 0.000000830 32 1 -0.000001649 -0.000000171 -0.000000744 33 1 -0.000001852 -0.000000401 -0.000000969 34 1 -0.000001511 0.000000760 0.000000087 35 1 -0.000000701 0.000001390 0.000000963 36 1 0.000000412 -0.000000102 0.000000021 37 1 -0.000000098 -0.000000195 -0.000000192 38 1 0.000000756 -0.000000300 0.000000010 39 1 0.000001645 -0.000000347 0.000000318 40 1 0.000002519 -0.000000159 0.000000778 41 1 0.000001592 -0.000000127 0.000000454 42 1 -0.000000187 -0.000000648 -0.000000625 43 1 -0.000000666 -0.000000794 -0.000000908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003116 RMS 0.000000890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000052 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= 4.64D-11 DEPred=-2.98D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07559 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-5.59529716D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46032 0.53968 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 -0.00000 -0.00000 0.00000 -0.00000 3.18442 R3 2.54229 -0.00000 -0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 0.00000 0.00000 -0.00000 0.00000 2.58817 R5 1.82315 -0.00000 -0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 -0.00000 0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 -0.00000 0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 -0.00000 0.00000 2.54132 R12 2.71830 0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 -0.00000 0.00000 2.52758 R14 2.52833 -0.00000 -0.00000 0.00000 -0.00000 2.52833 R15 2.18988 -0.00000 -0.00000 0.00000 -0.00000 2.18988 R16 2.03552 0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R18 2.91840 -0.00000 -0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 -0.00000 0.00000 -0.00000 0.00000 2.04729 R20 2.05648 0.00000 0.00000 -0.00000 0.00000 2.05648 R21 2.94906 0.00000 -0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 -0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 -0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 -0.00000 0.00000 2.61351 R26 2.03932 -0.00000 0.00000 -0.00000 0.00000 2.03932 R27 2.63389 -0.00000 -0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 -0.00000 0.00000 -0.00000 0.00000 2.60298 R29 2.05050 -0.00000 -0.00000 -0.00000 -0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 -0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 -0.00000 0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 -0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 -0.00000 -0.00000 -0.00000 2.01111 A10 2.15053 -0.00000 -0.00000 0.00000 -0.00000 2.15053 A11 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 -0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 -0.00000 0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 -0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 -0.00000 0.00000 0.00000 1.92701 A19 1.88678 -0.00000 0.00000 -0.00000 -0.00000 1.88678 A20 1.92138 0.00000 -0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 -0.00000 -0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 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3.13805 -0.00000 -0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 -0.00000 -0.00000 0.00000 0.00000 0.06371 D62 -3.13765 -0.00000 0.00000 -0.00000 0.00000 -3.13765 D63 -3.10149 0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 -0.00000 -0.00000 0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98141 0.00000 -0.00000 0.00000 -0.00000 -2.98141 D67 -0.04361 -0.00000 -0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 0.00000 0.00000 -0.00000 0.00000 3.03552 D69 3.03706 0.00000 -0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 0.00000 0.00000 -0.04932 D71 0.09279 0.00000 -0.00000 0.00000 -0.00000 0.09279 D72 -3.10668 -0.00000 -0.00000 0.00000 -0.00000 -3.10668 D73 -3.06735 0.00000 0.00000 -0.00000 0.00000 -3.06735 D74 0.01637 0.00000 -0.00000 0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 -0.00000 0.00000 0.00507 D76 3.13565 -0.00000 -0.00000 -0.00000 -0.00000 3.13565 D77 -3.12825 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-0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 -0.00000 0.00000 3.14127 D97 3.13875 -0.00000 -0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 -0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 -0.00000 0.00000 0.00000 -3.14118 D101 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D102 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 0.00000 0.00000 -0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 -0.00000 0.00000 -0.00004 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=-2.826857D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233509 5.334818 7.763222 2 9 0 -0.209894 7.357411 1.458867 3 9 0 3.035369 10.100014 4.839434 4 8 0 2.786706 5.893093 5.091421 5 1 0 1.841248 5.708156 5.039611 6 7 0 4.846992 6.242514 1.499951 7 7 0 4.806147 8.242574 2.548187 8 7 0 4.711679 7.233183 3.441755 9 7 0 1.918383 7.707936 8.768187 10 7 0 -0.159786 9.190530 15.909497 11 6 0 4.889037 7.595891 1.403990 12 6 0 4.725145 6.052943 2.797272 13 6 0 4.467000 7.507010 4.832553 14 6 0 2.978508 7.285978 5.179773 15 6 0 2.077010 8.054414 4.163796 16 6 0 1.283488 7.344903 3.263302 17 6 0 0.549870 8.049985 2.326614 18 6 0 0.525014 9.443424 2.307317 19 6 0 1.348584 10.127414 3.174049 20 6 0 2.124171 9.440038 4.058439 21 6 0 2.626826 7.812877 6.505995 22 6 0 2.252313 7.097362 7.625955 23 6 0 1.777308 5.495466 9.377442 24 6 0 1.657985 6.836583 9.749519 25 6 0 1.270654 7.320232 11.080424 26 6 0 1.068281 6.441357 12.147539 27 6 0 0.700191 6.918346 13.391462 28 6 0 0.530006 8.292028 13.583786 29 6 0 0.732361 9.179798 12.523092 30 6 0 1.099906 8.692681 11.283614 31 6 0 0.149356 8.788422 14.867555 32 1 0 4.989755 8.118184 0.467334 33 1 0 4.647005 5.111148 3.311731 34 1 0 1.269205 6.266379 3.229076 35 1 0 -0.182978 9.937086 1.649715 36 1 0 2.643803 8.886339 6.628799 37 1 0 1.608278 4.622604 9.985550 38 1 0 1.201546 5.377068 12.017743 39 1 0 0.545499 6.235920 14.214043 40 1 0 0.600086 10.240751 12.676312 41 1 0 1.258258 9.368522 10.456578 42 1 0 4.749546 8.536223 5.018563 43 1 0 5.061635 6.838399 5.451938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057336 0.000000 3 F 5.647885 5.429717 0.000000 4 O 2.784999 4.931459 4.221790 0.000000 5 H 2.776924 4.443979 4.555701 0.964768 0.000000 6 N 6.847100 5.178492 5.414281 4.155182 4.674316 7 N 6.501546 5.208723 3.440284 4.008271 4.628292 8 N 5.331059 5.307462 3.603088 2.867536 3.621909 9 N 2.596333 7.620931 4.733371 4.191211 4.231708 10 N 9.325029 14.566521 11.557788 11.686987 11.588162 11 C 7.252869 5.104799 4.637779 4.573452 5.105908 12 C 5.602197 5.277081 4.837826 3.007693 3.669308 13 C 4.277350 5.768663 2.961974 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950006 15 C 4.514040 3.610039 2.357841 2.456719 2.515465 16 C 5.019189 2.342292 3.625454 2.776587 2.478973 17 C 6.305829 1.345320 4.085901 4.159300 3.809484 18 C 7.040348 2.368841 3.625549 5.046914 4.811458 19 C 6.694219 3.611595 2.370548 4.865592 4.822123 20 C 5.530841 4.067304 1.369600 3.753242 3.869068 21 C 2.806438 5.807575 2.859253 2.390011 2.682772 22 C 1.767981 6.645530 4.170587 2.856519 2.964464 23 C 1.685122 8.373747 6.586205 4.421195 4.343513 24 C 2.555758 8.514407 6.054428 4.884880 4.846665 25 C 3.984067 9.734873 7.056299 6.340607 6.278199 26 C 4.669520 10.803730 8.406164 7.283019 7.187329 27 C 6.044478 11.975302 9.418771 8.619476 8.515867 28 C 6.747295 12.183375 9.274123 9.108669 9.022122 29 C 6.300293 11.252823 8.073986 8.381677 8.323727 30 C 4.995344 10.001208 6.874158 7.001874 6.960212 31 C 8.169616 13.489617 10.517250 10.531445 10.437386 32 H 8.280942 5.347734 5.182908 5.584500 6.052028 33 H 5.068606 5.662885 5.460773 2.690622 3.348770 34 H 4.728230 2.551808 4.517670 2.431148 1.979111 35 H 8.024665 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099951 2.197307 3.368008 3.642865 37 H 2.415969 9.137245 7.649910 5.191852 5.069025 38 H 4.378091 10.835302 8.786196 7.124110 7.015210 39 H 6.728630 12.826647 10.440975 9.400147 9.280501 40 H 7.132651 11.610374 8.207745 9.011882 8.966834 41 H 4.947327 9.335890 5.936793 6.572645 6.563664 42 H 4.910457 6.217481 2.327216 3.293051 4.056673 43 H 3.949821 6.633476 3.888323 2.489754 3.437783 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971918 6.878475 6.033140 0.000000 10 N 15.536848 14.285787 13.528007 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941583 15.441607 12 C 1.316749 2.205241 1.344807 6.802113 14.340064 13 C 3.584631 2.423716 1.438460 4.693084 12.121884 14 C 4.256894 3.343738 2.455072 3.765452 11.340334 15 C 4.248748 3.177072 2.852586 4.620133 12.010641 16 C 4.125922 3.704906 3.434650 5.553255 12.861400 17 C 4.734510 4.266389 4.385357 6.594216 13.649145 18 C 5.438489 4.452882 4.868293 6.833465 13.621754 19 C 5.489437 3.987363 4.445070 6.121513 12.858637 20 C 4.917701 3.302692 3.456256 5.022376 12.071714 21 C 5.696987 4.538538 3.751297 2.372850 9.903988 22 C 6.707538 5.798043 4.855354 1.337536 8.877873 23 C 8.487398 7.959849 6.845625 2.299155 7.750714 24 C 8.864427 7.984166 7.019275 1.337936 6.840372 25 C 10.282857 9.281675 8.378394 2.432345 5.372534 26 C 11.299970 10.457704 9.470586 3.707682 4.818551 27 C 12.611929 11.670007 10.732559 4.845834 3.498983 28 C 12.994459 11.835213 11.021268 5.045666 2.586899 29 C 12.127139 10.815399 10.104206 4.203848 3.501967 30 C 10.759370 9.499815 8.756129 2.822587 4.820111 31 C 14.395912 13.181444 12.400906 6.441986 1.158837 32 H 2.145884 2.092639 3.115723 8.860350 16.313433 33 H 2.145351 3.227097 2.126999 6.630355 14.087239 34 H 3.973790 4.108395 3.581978 5.760318 13.091437 35 H 6.242827 5.345090 5.871981 7.749676 14.279330 36 H 6.176484 4.662785 4.143222 2.547911 9.699690 37 H 9.225984 8.868197 7.698537 3.331278 7.686687 38 H 11.165224 10.529803 9.450596 4.062808 5.616179 39 H 13.422035 12.580619 11.592833 5.805944 3.478751 40 H 12.606870 11.147313 10.546455 4.840093 3.483368 41 H 10.142589 8.740590 8.105155 2.458450 5.637096 42 H 4.201337 2.488411 2.045891 4.770873 11.964201 43 H 4.002418 3.235545 2.078259 4.651198 11.922932 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514620 0.000000 14 C 4.242960 3.201160 1.544353 0.000000 15 C 3.966645 3.589693 2.541444 1.560578 0.000000 16 C 4.064483 3.705584 3.552967 2.559184 1.394264 17 C 4.459350 4.652163 4.681715 3.823938 2.389019 18 C 4.824321 5.420012 5.066140 4.350312 2.790081 19 C 4.698567 5.305134 4.397916 3.841007 2.409882 20 C 4.253406 4.452867 3.134438 2.574346 1.390423 21 C 5.585261 4.610308 2.506034 1.469752 2.417961 22 C 6.775965 5.524662 3.588279 2.558661 3.596280 23 C 8.813092 7.231816 5.651263 4.719030 5.815509 24 C 8.981319 7.639064 5.702332 4.777898 5.732276 25 C 10.334508 9.063671 7.020499 6.142932 7.002069 26 C 11.461019 10.047438 8.136088 7.274071 8.207291 27 C 12.716328 11.366004 9.369648 8.529813 9.398728 28 C 12.955046 11.788197 9.628098 8.811058 9.549131 29 C 11.975858 10.968643 8.711495 7.909240 8.541218 30 C 10.638018 9.598363 7.372878 6.539483 7.214840 31 C 14.323208 13.195166 10.999333 10.203654 10.900691 32 H 1.077153 3.124716 4.438687 5.190835 4.706590 33 H 3.141974 1.075989 2.843494 3.317130 3.999214 34 H 4.266348 3.489345 3.786316 2.786846 2.173320 35 H 5.591682 6.363421 6.136613 5.429979 3.869444 36 H 5.831378 5.200070 2.907422 2.184688 2.662629 37 H 9.656448 7.964425 6.560905 5.662736 6.774205 38 H 11.453057 9.893919 8.174766 7.318426 8.343806 39 H 13.594606 12.159177 10.247253 9.414892 10.327628 40 H 12.347293 11.495620 9.162474 8.401529 8.912031 41 H 9.913331 9.037552 6.737278 5.927978 6.480458 42 H 3.737489 3.331877 1.083380 2.173862 2.846966 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784702 2.381554 1.377437 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540991 4.673028 4.970432 4.253568 2.981752 22 C 4.475784 5.647019 6.064280 5.460532 4.269863 23 C 6.406792 7.599102 8.193978 7.753762 6.631120 24 C 6.516873 7.602616 7.966530 7.359490 6.275643 25 C 7.817171 8.813696 9.057114 8.390298 7.384466 26 C 8.932657 9.965289 10.302306 9.705106 8.691405 27 C 10.153906 11.123581 11.369475 10.729121 9.771999 28 C 10.391207 11.259792 11.335100 10.601950 9.725818 29 C 9.455913 10.260504 10.221280 9.417129 8.582262 30 C 8.134839 8.996857 9.025963 8.239255 7.335585 31 C 11.748561 12.569045 12.582914 11.830854 11.007338 32 H 4.706572 4.813954 5.007566 4.962000 4.780681 33 H 4.037977 5.137483 6.063685 6.005120 5.065724 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857246 4.845082 3.892705 2.680178 37 H 7.259822 8.457332 9.130664 8.761673 7.655355 38 H 8.973256 10.074083 10.549186 10.039837 8.983846 39 H 11.031463 12.025049 12.331205 11.733291 10.765448 40 H 9.872068 10.579141 10.399876 9.532371 8.788158 41 H 7.472542 8.266599 8.182525 7.322520 6.456865 42 H 4.063710 5.012014 5.101033 4.183379 2.937910 43 H 4.395574 5.620642 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523102 2.220530 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011417 4.719850 3.011787 2.500891 1.397180 27 C 7.205675 5.973458 4.392849 3.766670 2.414092 28 C 7.397389 6.315799 5.202870 4.253501 2.785637 29 C 6.454683 5.534325 4.955939 3.747019 2.414340 30 C 5.092266 4.153499 3.783457 2.471842 1.397876 31 C 8.775262 7.728058 6.605689 5.681543 4.213698 32 H 6.491693 7.731852 9.827945 9.944956 11.274135 33 H 4.645836 5.319035 6.721288 7.304552 8.753993 34 H 3.869495 4.581438 6.217305 6.556863 7.921759 35 H 5.999226 7.050541 9.126252 8.866176 9.894404 36 H 1.080597 2.085192 4.450154 3.861635 4.914793 37 H 4.829346 3.479496 1.077151 2.227080 2.930860 38 H 6.192249 4.832320 2.704941 2.735574 2.158525 39 H 8.138348 6.859897 5.045625 4.640086 3.394282 40 H 6.933618 6.173885 5.897977 4.612335 3.394990 41 H 4.460954 3.762810 4.053950 2.659028 2.141221 42 H 2.691026 3.886514 6.089354 5.901565 7.094186 43 H 2.826472 3.561700 5.291489 5.482156 6.803202 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434504 13.670152 13.854996 12.829410 11.508818 33 H 9.625395 10.974711 11.514461 10.804052 9.431872 34 H 8.922441 10.199163 10.576847 9.754740 8.413749 35 H 11.135083 12.155715 12.068000 10.938084 9.798283 36 H 6.238324 7.306451 7.293366 6.203420 4.907995 37 H 2.876396 4.206578 5.251157 5.289081 4.302202 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385813 3.863721 3.386535 2.140716 1.079733 42 H 8.292314 9.440352 9.551293 8.536388 7.252256 43 H 7.806125 9.058953 9.422084 8.615451 7.289863 31 32 33 34 35 31 C 0.000000 32 H 15.206743 0.000000 33 H 12.933996 4.153353 0.000000 34 H 11.961143 4.989879 3.570843 0.000000 35 H 13.271819 5.609242 7.027141 4.251741 0.000000 36 H 8.608655 6.637561 5.409976 4.506864 5.821172 37 H 6.581525 10.688775 7.349313 6.961817 10.046814 38 H 4.567917 12.460987 9.366779 8.833805 11.410814 39 H 2.664446 14.569363 11.702473 11.008822 13.118370 40 H 2.667201 13.146621 11.418659 10.271009 11.058538 41 H 4.585073 10.736499 8.980962 7.865125 8.942107 42 H 10.873269 4.576696 3.828176 4.524071 6.135254 43 H 10.797542 5.146775 2.781331 4.432927 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590584 2.205551 0.000000 39 H 8.304428 4.648918 2.447807 0.000000 40 H 6.525613 6.310328 4.944784 4.290252 0.000000 41 H 4.099283 4.782063 4.286276 4.943659 2.474105 42 H 2.673873 7.060803 8.459142 10.369294 8.874940 43 H 3.380086 6.114660 7.755358 9.875877 9.147296 41 42 43 41 H 0.000000 42 H 6.515660 0.000000 43 H 6.775959 1.779837 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): 0.3357446 0.0584791 0.0557242 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 2822.9054776939 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 = 2822.8702600162 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-22692.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 450. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3189 992. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1691 219. Error on total polarization charges = 0.00816 SCF Done: E(RPW6B95D3) = -1756.79867358 A.U. after 5 cycles NFock= 5 Conv=0.24D-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 -0.000000524 -0.000000174 -0.000000276 2 9 -0.000001603 0.000001481 0.000000670 3 9 0.000000276 -0.000000017 0.000000093 4 8 -0.000001095 -0.000000008 -0.000000361 5 1 -0.000001159 0.000000333 -0.000000157 6 7 -0.000002002 -0.000000272 -0.000000888 7 7 -0.000001015 -0.000000333 -0.000000708 8 7 -0.000001108 -0.000000437 -0.000000729 9 7 0.000000563 -0.000000180 0.000000087 10 7 0.000003110 -0.000000319 0.000000852 11 6 -0.000001558 -0.000000226 -0.000000754 12 6 -0.000001697 -0.000000382 -0.000000990 13 6 -0.000000683 -0.000000505 -0.000000699 14 6 -0.000000521 -0.000000078 -0.000000235 15 6 -0.000000634 0.000000384 0.000000110 16 6 -0.000001129 0.000000739 0.000000209 17 6 -0.000001195 0.000001074 0.000000470 18 6 -0.000000686 0.000001074 0.000000708 19 6 -0.000000213 0.000000784 0.000000540 20 6 -0.000000227 0.000000318 0.000000203 21 6 -0.000000050 -0.000000137 -0.000000142 22 6 0.000000014 -0.000000056 -0.000000041 23 6 0.000000013 -0.000000139 -0.000000162 24 6 0.000000564 -0.000000167 0.000000049 25 6 0.000001097 -0.000000222 0.000000226 26 6 0.000001137 -0.000000261 0.000000122 27 6 0.000001648 -0.000000350 0.000000328 28 6 0.000002149 -0.000000271 0.000000531 29 6 0.000002134 -0.000000161 0.000000544 30 6 0.000001609 -0.000000203 0.000000415 31 6 0.000002641 -0.000000252 0.000000823 32 1 -0.000001658 -0.000000166 -0.000000741 33 1 -0.000001853 -0.000000393 -0.000000997 34 1 -0.000001499 0.000000743 0.000000094 35 1 -0.000000716 0.000001418 0.000000954 36 1 0.000000373 -0.000000107 0.000000019 37 1 -0.000000114 -0.000000180 -0.000000211 38 1 0.000000724 -0.000000291 0.000000015 39 1 0.000001635 -0.000000347 0.000000316 40 1 0.000002524 -0.000000163 0.000000777 41 1 0.000001601 -0.000000126 0.000000474 42 1 -0.000000214 -0.000000627 -0.000000625 43 1 -0.000000663 -0.000000797 -0.000000913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003110 RMS 0.000000888 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 0.000000022 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= -1.55D-11 DEPred=-2.83D-11 R= 5.47D-01 Trust test= 5.47D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00117 0.00503 0.00596 0.00731 0.01138 Eigenvalues --- 0.01207 0.01293 0.01538 0.01626 0.01842 Eigenvalues --- 0.01864 0.01888 0.01942 0.02078 0.02119 Eigenvalues --- 0.02121 0.02150 0.02183 0.02188 0.02223 Eigenvalues --- 0.02230 0.02238 0.02254 0.02261 0.02311 Eigenvalues --- 0.02322 0.02363 0.02462 0.02496 0.02525 Eigenvalues --- 0.02625 0.03485 0.03799 0.04657 0.05380 Eigenvalues --- 0.05578 0.06461 0.06903 0.07027 0.07559 Eigenvalues --- 0.07872 0.08222 0.09307 0.12370 0.12846 Eigenvalues --- 0.15469 0.15768 0.15915 0.15974 0.15998 Eigenvalues --- 0.16002 0.16004 0.16016 0.16142 0.16155 Eigenvalues --- 0.16364 0.17392 0.19956 0.21663 0.22066 Eigenvalues --- 0.22640 0.23009 0.23558 0.23640 0.23682 Eigenvalues --- 0.23993 0.24424 0.24818 0.24893 0.24981 Eigenvalues --- 0.25319 0.25515 0.25859 0.26237 0.27033 Eigenvalues --- 0.28447 0.29746 0.32823 0.33778 0.34817 Eigenvalues --- 0.34908 0.35424 0.35505 0.35801 0.35868 Eigenvalues --- 0.35882 0.35929 0.35955 0.36111 0.36258 Eigenvalues --- 0.36374 0.36470 0.36998 0.38206 0.40810 Eigenvalues --- 0.41186 0.41444 0.42042 0.42548 0.42982 Eigenvalues --- 0.43766 0.44952 0.45287 0.46239 0.46462 Eigenvalues --- 0.46878 0.47257 0.47397 0.48122 0.50039 Eigenvalues --- 0.50522 0.52256 0.52304 0.52742 0.53352 Eigenvalues --- 0.53862 0.54575 0.54732 0.56960 0.57027 Eigenvalues --- 0.61101 0.67184 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-8.64258538D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16759801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34100 0.00000 0.00000 0.00000 0.00000 3.34100 R2 3.18442 -0.00000 0.00000 -0.00000 -0.00000 3.18442 R3 2.54229 -0.00000 0.00000 -0.00000 -0.00000 2.54229 R4 2.58817 0.00000 0.00000 0.00000 0.00000 2.58817 R5 1.82315 -0.00000 0.00000 -0.00000 -0.00000 1.82315 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56516 0.00000 0.00000 0.00000 0.00000 2.56516 R8 2.48829 -0.00000 0.00000 -0.00000 -0.00000 2.48829 R9 2.55376 0.00000 0.00000 0.00000 0.00000 2.55376 R10 2.48860 -0.00000 0.00000 -0.00000 -0.00000 2.48860 R11 2.54132 0.00000 0.00000 0.00000 0.00000 2.54132 R12 2.71830 -0.00000 0.00000 0.00000 0.00000 2.71830 R13 2.52758 -0.00000 0.00000 0.00000 0.00000 2.52758 R14 2.52833 -0.00000 0.00000 -0.00000 -0.00000 2.52833 R15 2.18988 -0.00000 0.00000 -0.00000 -0.00000 2.18988 R16 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R17 2.03332 0.00000 0.00000 -0.00000 -0.00000 2.03332 R18 2.91840 -0.00000 0.00000 -0.00000 -0.00000 2.91840 R19 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 R20 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R21 2.94906 0.00000 0.00000 0.00000 0.00000 2.94906 R22 2.77743 -0.00000 0.00000 -0.00000 -0.00000 2.77743 R23 2.63478 0.00000 0.00000 0.00000 0.00000 2.63478 R24 2.62752 0.00000 0.00000 0.00000 0.00000 2.62752 R25 2.61351 0.00000 0.00000 0.00000 0.00000 2.61351 R26 2.03932 0.00000 0.00000 0.00000 0.00000 2.03932 R27 2.63389 -0.00000 0.00000 -0.00000 -0.00000 2.63389 R28 2.60298 0.00000 0.00000 0.00000 0.00000 2.60298 R29 2.05050 -0.00000 0.00000 0.00000 0.00000 2.05050 R30 2.57458 0.00000 0.00000 0.00000 0.00000 2.57458 R31 2.60928 0.00000 0.00000 -0.00000 -0.00000 2.60928 R32 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R33 2.63972 -0.00000 0.00000 -0.00000 -0.00000 2.63972 R34 2.03552 -0.00000 0.00000 -0.00000 -0.00000 2.03552 R35 2.77426 -0.00000 0.00000 -0.00000 -0.00000 2.77426 R36 2.64029 -0.00000 0.00000 -0.00000 -0.00000 2.64029 R37 2.64160 -0.00000 0.00000 -0.00000 -0.00000 2.64160 R38 2.61190 0.00000 0.00000 0.00000 0.00000 2.61190 R39 2.04171 -0.00000 0.00000 0.00000 0.00000 2.04171 R40 2.64086 0.00000 0.00000 0.00000 0.00000 2.64086 R41 2.04079 0.00000 0.00000 0.00000 0.00000 2.04079 R42 2.64167 0.00000 0.00000 0.00000 0.00000 2.64167 R43 2.69865 0.00000 0.00000 0.00000 0.00000 2.69865 R44 2.61075 0.00000 0.00000 0.00000 0.00000 2.61075 R45 2.04107 0.00000 0.00000 0.00000 0.00000 2.04107 R46 2.04040 -0.00000 0.00000 0.00000 0.00000 2.04040 A1 1.55301 -0.00000 0.00000 -0.00000 -0.00000 1.55301 A2 1.90320 0.00000 0.00000 0.00000 0.00000 1.90320 A3 1.78857 0.00000 0.00000 -0.00000 -0.00000 1.78857 A4 1.78453 -0.00000 0.00000 0.00000 0.00000 1.78453 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10484 0.00000 0.00000 0.00000 0.00000 2.10484 A7 2.25509 -0.00000 0.00000 0.00000 0.00000 2.25509 A8 1.95806 -0.00000 0.00000 -0.00000 -0.00000 1.95806 A9 2.01111 0.00000 0.00000 0.00000 0.00000 2.01111 A10 2.15053 -0.00000 0.00000 -0.00000 -0.00000 2.15053 A11 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A12 1.92489 0.00000 0.00000 0.00000 0.00000 1.92489 A13 2.21906 0.00000 0.00000 0.00000 0.00000 2.21906 A14 2.13923 -0.00000 0.00000 -0.00000 -0.00000 2.13923 A15 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A16 1.87810 -0.00000 0.00000 -0.00000 -0.00000 1.87810 A17 1.91814 -0.00000 0.00000 -0.00000 -0.00000 1.91814 A18 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A19 1.88678 -0.00000 0.00000 0.00000 0.00000 1.88678 A20 1.92138 0.00000 0.00000 -0.00000 -0.00000 1.92138 A21 1.83240 -0.00000 0.00000 0.00000 0.00000 1.83240 A22 1.94697 0.00000 0.00000 0.00000 0.00000 1.94697 A23 1.95893 0.00000 0.00000 -0.00000 -0.00000 1.95893 A24 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A25 1.96296 0.00000 0.00000 -0.00000 -0.00000 1.96296 A26 1.84699 -0.00000 0.00000 0.00000 0.00000 1.84699 A27 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A28 2.11817 -0.00000 0.00000 0.00000 0.00000 2.11817 A29 2.06859 -0.00000 0.00000 -0.00000 -0.00000 2.06859 A30 2.07132 -0.00000 0.00000 0.00000 0.00000 2.07132 A31 2.13719 0.00000 0.00000 0.00000 0.00000 2.13719 A32 2.07261 -0.00000 0.00000 -0.00000 -0.00000 2.07261 A33 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 A34 2.08940 -0.00000 0.00000 0.00000 0.00000 2.08940 A35 2.12766 -0.00000 0.00000 -0.00000 -0.00000 2.12766 A36 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 A37 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A38 2.14784 -0.00000 0.00000 -0.00000 -0.00000 2.14784 A39 2.09243 -0.00000 0.00000 -0.00000 -0.00000 2.09243 A40 2.04831 -0.00000 0.00000 -0.00000 -0.00000 2.04831 A41 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A42 2.13254 0.00000 0.00000 0.00000 0.00000 2.13254 A43 2.22816 0.00000 0.00000 0.00000 0.00000 2.22816 A44 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 A45 2.01181 0.00000 0.00000 0.00000 0.00000 2.01181 A46 1.96723 0.00000 0.00000 0.00000 0.00000 1.96723 A47 2.19256 -0.00000 0.00000 -0.00000 -0.00000 2.19255 A48 2.12215 0.00000 0.00000 0.00000 0.00000 2.12215 A49 1.94960 0.00000 0.00000 0.00000 0.00000 1.94960 A50 2.10137 -0.00000 0.00000 0.00000 0.00000 2.10137 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23219 A52 1.99684 0.00000 0.00000 0.00000 0.00000 1.99684 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18990 -0.00000 0.00000 -0.00000 -0.00000 2.18990 A55 2.12161 -0.00000 0.00000 -0.00000 -0.00000 2.12161 A56 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A57 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A58 2.10467 0.00000 0.00000 -0.00000 -0.00000 2.10467 A59 2.10601 0.00000 0.00000 -0.00000 -0.00000 2.10601 A60 2.07250 -0.00000 0.00000 0.00000 0.00000 2.07250 A61 2.08923 -0.00000 0.00000 -0.00000 -0.00000 2.08923 A62 2.10085 0.00000 0.00000 0.00000 0.00000 2.10085 A63 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A64 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A65 2.09192 0.00000 0.00000 -0.00000 -0.00000 2.09192 A66 2.09432 0.00000 0.00000 -0.00000 -0.00000 2.09432 A67 2.08902 -0.00000 0.00000 -0.00000 -0.00000 2.08902 A68 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A69 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A70 2.10491 0.00000 0.00000 -0.00000 -0.00000 2.10491 A71 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A72 2.10078 -0.00000 0.00000 0.00000 0.00000 2.10078 A73 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D2 3.08384 -0.00000 0.00000 -0.00000 -0.00000 3.08384 D3 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D4 3.13364 0.00000 0.00000 -0.00000 -0.00000 3.13364 D5 -2.85364 0.00000 0.00000 0.00000 0.00000 -2.85364 D6 -0.77750 0.00000 0.00000 0.00000 0.00000 -0.77749 D7 1.29197 0.00000 0.00000 0.00000 0.00000 1.29198 D8 0.00376 -0.00000 0.00000 -0.00000 -0.00000 0.00376 D9 3.13801 -0.00000 0.00000 -0.00000 -0.00000 3.13801 D10 -0.01234 0.00000 0.00000 0.00000 0.00000 -0.01234 D11 3.13179 0.00000 0.00000 0.00000 0.00000 3.13179 D12 -0.01354 -0.00000 0.00000 -0.00000 -0.00000 -0.01354 D13 -3.03366 -0.00000 0.00000 -0.00000 -0.00000 -3.03366 D14 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D15 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D16 0.01715 0.00000 0.00000 0.00000 0.00000 0.01715 D17 -3.12684 -0.00000 0.00000 -0.00000 -0.00000 -3.12684 D18 3.02373 0.00000 0.00000 0.00000 0.00000 3.02373 D19 -0.12026 0.00000 0.00000 0.00000 0.00000 -0.12026 D20 1.74902 0.00000 0.00000 0.00000 0.00000 1.74902 D21 -0.35856 0.00000 0.00000 0.00000 0.00000 -0.35856 D22 -2.45077 0.00000 0.00000 0.00000 0.00000 -2.45076 D23 -1.24486 0.00000 0.00000 0.00000 0.00000 -1.24486 D24 2.93075 -0.00000 0.00000 0.00000 0.00000 2.93075 D25 0.83854 0.00000 0.00000 0.00000 0.00000 0.83854 D26 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D27 -3.08262 0.00000 0.00000 0.00000 0.00000 -3.08262 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00842 D29 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.21195 -0.00000 0.00000 -0.00000 -0.00000 1.21195 D31 -0.88378 -0.00000 0.00000 -0.00000 -0.00000 -0.88378 D32 -2.93627 -0.00000 0.00000 -0.00000 -0.00000 -2.93627 D33 -2.99295 0.00000 0.00000 -0.00000 -0.00000 -2.99295 D34 1.19450 -0.00000 0.00000 -0.00000 -0.00000 1.19450 D35 -0.85799 0.00000 0.00000 -0.00000 -0.00000 -0.85799 D36 -0.89022 0.00000 0.00000 -0.00000 -0.00000 -0.89022 D37 -2.98596 -0.00000 0.00000 -0.00000 -0.00000 -2.98596 D38 1.24474 0.00000 0.00000 -0.00000 -0.00000 1.24473 D39 -0.06819 -0.00000 0.00000 -0.00000 -0.00000 -0.06819 D40 -3.11765 -0.00000 0.00000 -0.00000 -0.00000 -3.11765 D41 1.95647 -0.00000 0.00000 -0.00000 -0.00000 1.95647 D42 -1.09299 -0.00000 0.00000 -0.00000 -0.00000 -1.09299 D43 -2.20337 -0.00000 0.00000 -0.00000 -0.00000 -2.20338 D44 1.03035 -0.00000 0.00000 -0.00000 -0.00000 1.03035 D45 0.09161 0.00000 0.00000 0.00000 0.00000 0.09161 D46 -3.03115 -0.00000 0.00000 -0.00000 -0.00000 -3.03115 D47 -1.97014 0.00000 0.00000 0.00000 0.00000 -1.97014 D48 1.19028 0.00000 0.00000 -0.00000 -0.00000 1.19028 D49 2.21914 0.00000 0.00000 0.00000 0.00000 2.21914 D50 -0.90362 0.00000 0.00000 -0.00000 -0.00000 -0.90362 D51 -3.08135 0.00000 0.00000 0.00000 0.00000 -3.08135 D52 -0.00964 0.00000 0.00000 0.00000 0.00000 -0.00964 D53 -0.02929 0.00000 0.00000 -0.00000 -0.00000 -0.02929 D54 3.04243 -0.00000 0.00000 -0.00000 -0.00000 3.04243 D55 0.04918 -0.00000 0.00000 -0.00000 -0.00000 0.04918 D56 3.13714 -0.00000 0.00000 -0.00000 -0.00000 3.13714 D57 -3.00153 -0.00000 0.00000 0.00000 0.00000 -3.00152 D58 0.08644 -0.00000 0.00000 0.00000 0.00000 0.08644 D59 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D60 -0.06331 -0.00000 0.00000 -0.00000 -0.00000 -0.06331 D61 0.06371 -0.00000 0.00000 -0.00000 -0.00000 0.06371 D62 -3.13765 0.00000 0.00000 0.00000 0.00000 -3.13765 D63 -3.10149 0.00000 0.00000 0.00000 0.00000 -3.10149 D64 0.09958 0.00000 0.00000 -0.00000 -0.00000 0.09958 D65 0.10070 0.00000 0.00000 0.00000 0.00000 0.10070 D66 -2.98141 -0.00000 0.00000 -0.00000 -0.00000 -2.98141 D67 -0.04361 0.00000 0.00000 -0.00000 -0.00000 -0.04361 D68 3.03552 0.00000 0.00000 0.00000 0.00000 3.03552 D69 3.03706 0.00000 0.00000 -0.00000 -0.00000 3.03706 D70 -0.04932 -0.00000 0.00000 -0.00000 -0.00000 -0.04932 D71 0.09279 0.00000 0.00000 -0.00000 -0.00000 0.09278 D72 -3.10668 -0.00000 0.00000 -0.00000 -0.00000 -3.10668 D73 -3.06735 0.00000 0.00000 0.00000 0.00000 -3.06735 D74 0.01637 0.00000 0.00000 -0.00000 -0.00000 0.01637 D75 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D76 3.13565 0.00000 0.00000 -0.00000 -0.00000 3.13565 D77 -3.12825 -0.00000 0.00000 0.00001 0.00001 -3.12824 D78 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D79 -3.07513 0.00000 0.00000 0.00005 0.00005 -3.07509 D80 0.06701 0.00000 0.00000 0.00005 0.00005 0.06706 D81 0.07805 0.00000 0.00000 0.00005 0.00005 0.07810 D82 -3.06299 0.00000 0.00000 0.00005 0.00005 -3.06295 D83 -3.13840 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D84 0.00894 -0.00000 0.00000 0.00000 0.00000 0.00895 D85 0.00264 -0.00000 0.00000 0.00000 0.00000 0.00265 D86 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13320 D87 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D88 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D89 -0.00244 -0.00000 0.00000 -0.00000 -0.00000 -0.00244 D90 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D91 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D92 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D93 3.13503 -0.00000 0.00000 -0.00000 -0.00000 3.13502 D94 -0.00474 -0.00000 0.00000 -0.00000 -0.00000 -0.00474 D95 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D96 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D97 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D98 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D99 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D100 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D101 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D102 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D105 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D106 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 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=-6.345425D-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) 1.768 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6851 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3453 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3696 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9648 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4088 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3574 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3167 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3514 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3169 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3448 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4385 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3375 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3379 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1588 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0772 -DE/DX = 0.0 ! ! R17 R(12,33) 1.076 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5444 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0834 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0882 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5606 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4698 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3943 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3904 -DE/DX = 0.0 ! ! R25 R(16,17) 1.383 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0792 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3938 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3774 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0851 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3624 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3808 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0806 -DE/DX = 0.0 ! ! R33 R(23,24) 1.3969 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0772 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4681 -DE/DX = 0.0 ! ! R36 R(25,26) 1.3972 -DE/DX = 0.0 ! ! R37 R(25,30) 1.3979 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3822 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0804 -DE/DX = 0.0 ! ! R40 R(27,28) 1.3975 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0799 -DE/DX = 0.0 ! ! R42 R(28,29) 1.3979 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4281 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3815 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0801 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0797 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.9808 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.0452 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4775 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2463 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7516 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.5983 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.2073 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1888 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2282 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2166 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5539 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2882 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.143 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5687 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.7372 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.607 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.9013 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4097 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.1047 -DE/DX = 0.0 ! ! A20 A(42,13,43) 110.0872 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.9886 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.5533 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.2382 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.8725 -DE/DX = 0.0 ! ! A25 A(13,14,21) 112.4695 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.825 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.9117 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.362 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.5214 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.6781 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.4521 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.7517 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.2922 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7139 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9057 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.4939 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.3506 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.0619 -DE/DX = 0.0 ! ! A39 A(18,19,20) 119.8873 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.3593 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.3832 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.1858 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.664 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0595 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.2685 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7139 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.6241 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.59 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7038 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3997 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.8948 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.4107 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.1144 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.4719 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5594 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1733 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.2672 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5885 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.6652 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7455 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7039 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3701 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9259 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.1458 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8583 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9959 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6919 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.8976 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4105 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6025 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.0318 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.3656 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9639 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9843 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.2472 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.6909 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.0215 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.5442 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -163.5013 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -44.5471 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 74.0248 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.2156 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7949 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.7071 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.4381 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.7759 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.8161 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3466 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.2403 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.9827 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.1547 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.2469 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -6.8904 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.2114 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -20.5438 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -140.4184 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -71.3252 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 167.9197 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.045 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.4571 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.6212 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.4826 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.8886 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.4398 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.637 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -168.2361 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.4833 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.44 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -49.1592 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.0061 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.0829 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 71.318 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -3.9072 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.6284 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 112.0976 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.6236 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -126.2441 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 59.0347 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.249 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.6723 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -112.8807 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 68.198 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 127.1474 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.7739 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -176.5486 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -0.5521 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.6783 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.3181 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.8178 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 179.7451 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -171.9747 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.9526 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.7969 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.6275 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.6501 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.7743 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.7024 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.7056 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.7696 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -170.8225 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.4989 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 173.9222 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.0108 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.8256 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 5.3162 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -177.9998 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.7461 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.9378 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2902 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6594 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.2351 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.134 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.1895 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.842 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 4.4746 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -175.4939 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8169 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.5125 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1516 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5189 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8296 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0925 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1397 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9383 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0532 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9484 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6236 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2716 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0587 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9818 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8369 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1226 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0704 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9765 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9701 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.017 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0296 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9506 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9232 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0022 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233509 5.334818 7.763222 2 9 0 -0.209894 7.357411 1.458867 3 9 0 3.035369 10.100014 4.839434 4 8 0 2.786706 5.893093 5.091421 5 1 0 1.841248 5.708156 5.039611 6 7 0 4.846992 6.242514 1.499951 7 7 0 4.806147 8.242574 2.548187 8 7 0 4.711679 7.233183 3.441755 9 7 0 1.918383 7.707936 8.768187 10 7 0 -0.159786 9.190530 15.909497 11 6 0 4.889037 7.595891 1.403990 12 6 0 4.725145 6.052943 2.797272 13 6 0 4.467000 7.507010 4.832553 14 6 0 2.978508 7.285978 5.179773 15 6 0 2.077010 8.054414 4.163796 16 6 0 1.283488 7.344903 3.263302 17 6 0 0.549870 8.049985 2.326614 18 6 0 0.525014 9.443424 2.307317 19 6 0 1.348584 10.127414 3.174049 20 6 0 2.124171 9.440038 4.058439 21 6 0 2.626826 7.812877 6.505995 22 6 0 2.252313 7.097362 7.625955 23 6 0 1.777308 5.495466 9.377442 24 6 0 1.657985 6.836583 9.749519 25 6 0 1.270654 7.320232 11.080424 26 6 0 1.068281 6.441357 12.147539 27 6 0 0.700191 6.918346 13.391462 28 6 0 0.530006 8.292028 13.583786 29 6 0 0.732361 9.179798 12.523092 30 6 0 1.099906 8.692681 11.283614 31 6 0 0.149356 8.788422 14.867555 32 1 0 4.989755 8.118184 0.467334 33 1 0 4.647005 5.111148 3.311731 34 1 0 1.269205 6.266379 3.229076 35 1 0 -0.182978 9.937086 1.649715 36 1 0 2.643803 8.886339 6.628799 37 1 0 1.608278 4.622604 9.985550 38 1 0 1.201546 5.377068 12.017743 39 1 0 0.545499 6.235920 14.214043 40 1 0 0.600086 10.240751 12.676312 41 1 0 1.258258 9.368522 10.456578 42 1 0 4.749546 8.536223 5.018563 43 1 0 5.061635 6.838399 5.451938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057336 0.000000 3 F 5.647885 5.429717 0.000000 4 O 2.784999 4.931459 4.221790 0.000000 5 H 2.776924 4.443979 4.555701 0.964768 0.000000 6 N 6.847100 5.178492 5.414281 4.155182 4.674316 7 N 6.501546 5.208723 3.440284 4.008271 4.628292 8 N 5.331059 5.307462 3.603088 2.867536 3.621909 9 N 2.596333 7.620931 4.733371 4.191211 4.231708 10 N 9.325029 14.566521 11.557788 11.686987 11.588162 11 C 7.252869 5.104799 4.637779 4.573452 5.105908 12 C 5.602197 5.277081 4.837826 3.007693 3.669308 13 C 4.277350 5.768663 2.961974 2.344169 3.189564 14 C 3.322086 4.900627 2.835113 1.408801 1.950006 15 C 4.514040 3.610039 2.357841 2.456719 2.515465 16 C 5.019189 2.342292 3.625454 2.776587 2.478973 17 C 6.305829 1.345320 4.085901 4.159300 3.809484 18 C 7.040348 2.368841 3.625549 5.046914 4.811458 19 C 6.694219 3.611595 2.370548 4.865592 4.822123 20 C 5.530841 4.067304 1.369600 3.753242 3.869068 21 C 2.806438 5.807575 2.859253 2.390011 2.682772 22 C 1.767981 6.645530 4.170587 2.856519 2.964464 23 C 1.685122 8.373747 6.586205 4.421195 4.343513 24 C 2.555758 8.514407 6.054428 4.884880 4.846665 25 C 3.984067 9.734873 7.056299 6.340607 6.278199 26 C 4.669520 10.803730 8.406164 7.283019 7.187329 27 C 6.044478 11.975302 9.418771 8.619476 8.515867 28 C 6.747295 12.183375 9.274123 9.108669 9.022122 29 C 6.300293 11.252823 8.073986 8.381677 8.323727 30 C 4.995344 10.001208 6.874158 7.001874 6.960212 31 C 8.169616 13.489617 10.517250 10.531445 10.437386 32 H 8.280942 5.347734 5.182908 5.584500 6.052028 33 H 5.068606 5.662885 5.460773 2.690622 3.348770 34 H 4.728230 2.551808 4.517670 2.431148 1.979111 35 H 8.024665 2.586864 4.534160 6.084262 5.785562 36 H 3.750808 6.099951 2.197307 3.368008 3.642865 37 H 2.415969 9.137245 7.649910 5.191852 5.069025 38 H 4.378091 10.835302 8.786196 7.124110 7.015210 39 H 6.728630 12.826647 10.440975 9.400147 9.280501 40 H 7.132651 11.610374 8.207745 9.011882 8.966834 41 H 4.947327 9.335890 5.936793 6.572645 6.563664 42 H 4.910457 6.217481 2.327216 3.293051 4.056673 43 H 3.949821 6.633476 3.888323 2.489754 3.437783 6 7 8 9 10 6 N 0.000000 7 N 2.258475 0.000000 8 N 2.184111 1.351391 0.000000 9 N 7.971918 6.878475 6.033140 0.000000 10 N 15.536848 14.285787 13.528007 7.583876 0.000000 11 C 1.357426 1.316912 2.077378 7.941583 15.441607 12 C 1.316749 2.205241 1.344807 6.802113 14.340064 13 C 3.584631 2.423716 1.438460 4.693084 12.121884 14 C 4.256894 3.343738 2.455072 3.765452 11.340334 15 C 4.248748 3.177072 2.852586 4.620133 12.010641 16 C 4.125922 3.704906 3.434650 5.553255 12.861400 17 C 4.734510 4.266389 4.385357 6.594216 13.649145 18 C 5.438489 4.452882 4.868293 6.833465 13.621754 19 C 5.489437 3.987363 4.445070 6.121513 12.858637 20 C 4.917701 3.302692 3.456256 5.022376 12.071714 21 C 5.696987 4.538538 3.751297 2.372850 9.903988 22 C 6.707538 5.798043 4.855354 1.337536 8.877873 23 C 8.487398 7.959849 6.845625 2.299155 7.750714 24 C 8.864427 7.984166 7.019275 1.337936 6.840372 25 C 10.282857 9.281675 8.378394 2.432345 5.372534 26 C 11.299970 10.457704 9.470586 3.707682 4.818551 27 C 12.611929 11.670007 10.732559 4.845834 3.498983 28 C 12.994459 11.835213 11.021268 5.045666 2.586899 29 C 12.127139 10.815399 10.104206 4.203848 3.501967 30 C 10.759370 9.499815 8.756129 2.822587 4.820111 31 C 14.395912 13.181444 12.400906 6.441986 1.158837 32 H 2.145884 2.092639 3.115723 8.860350 16.313433 33 H 2.145351 3.227097 2.126999 6.630355 14.087239 34 H 3.973790 4.108395 3.581978 5.760318 13.091437 35 H 6.242827 5.345090 5.871981 7.749676 14.279330 36 H 6.176484 4.662785 4.143222 2.547911 9.699690 37 H 9.225984 8.868197 7.698537 3.331278 7.686687 38 H 11.165224 10.529803 9.450596 4.062808 5.616179 39 H 13.422035 12.580619 11.592833 5.805944 3.478751 40 H 12.606870 11.147313 10.546455 4.840093 3.483368 41 H 10.142589 8.740590 8.105155 2.458450 5.637096 42 H 4.201337 2.488411 2.045891 4.770873 11.964201 43 H 4.002418 3.235545 2.078259 4.651198 11.922932 11 12 13 14 15 11 C 0.000000 12 C 2.085374 0.000000 13 C 3.455584 2.514620 0.000000 14 C 4.242960 3.201160 1.544353 0.000000 15 C 3.966645 3.589693 2.541444 1.560578 0.000000 16 C 4.064483 3.705584 3.552967 2.559184 1.394264 17 C 4.459350 4.652163 4.681715 3.823938 2.389019 18 C 4.824321 5.420012 5.066140 4.350312 2.790081 19 C 4.698567 5.305134 4.397916 3.841007 2.409882 20 C 4.253406 4.452867 3.134438 2.574346 1.390423 21 C 5.585261 4.610308 2.506034 1.469752 2.417961 22 C 6.775965 5.524662 3.588279 2.558661 3.596280 23 C 8.813092 7.231816 5.651263 4.719030 5.815509 24 C 8.981319 7.639064 5.702332 4.777898 5.732276 25 C 10.334508 9.063671 7.020499 6.142932 7.002069 26 C 11.461019 10.047438 8.136088 7.274071 8.207291 27 C 12.716328 11.366004 9.369648 8.529813 9.398728 28 C 12.955046 11.788197 9.628098 8.811058 9.549131 29 C 11.975858 10.968643 8.711495 7.909240 8.541218 30 C 10.638018 9.598363 7.372878 6.539483 7.214840 31 C 14.323208 13.195166 10.999333 10.203654 10.900691 32 H 1.077153 3.124716 4.438687 5.190835 4.706590 33 H 3.141974 1.075989 2.843494 3.317130 3.999214 34 H 4.266348 3.489345 3.786316 2.786846 2.173320 35 H 5.591682 6.363421 6.136613 5.429979 3.869444 36 H 5.831378 5.200070 2.907422 2.184688 2.662629 37 H 9.656448 7.964425 6.560905 5.662736 6.774205 38 H 11.453057 9.893919 8.174766 7.318426 8.343806 39 H 13.594606 12.159177 10.247253 9.414892 10.327628 40 H 12.347293 11.495620 9.162474 8.401529 8.912031 41 H 9.913331 9.037552 6.737278 5.927978 6.480458 42 H 3.737489 3.331877 1.083380 2.173862 2.846966 43 H 4.121828 2.788802 1.088242 2.147981 3.470734 16 17 18 19 20 16 C 0.000000 17 C 1.383011 0.000000 18 C 2.427546 1.393794 0.000000 19 C 2.784702 2.381554 1.377437 0.000000 20 C 2.393445 2.722110 2.371443 1.362412 0.000000 21 C 3.540991 4.673028 4.970432 4.253568 2.981752 22 C 4.475784 5.647019 6.064280 5.460532 4.269863 23 C 6.406792 7.599102 8.193978 7.753762 6.631120 24 C 6.516873 7.602616 7.966530 7.359490 6.275643 25 C 7.817171 8.813696 9.057114 8.390298 7.384466 26 C 8.932657 9.965289 10.302306 9.705106 8.691405 27 C 10.153906 11.123581 11.369475 10.729121 9.771999 28 C 10.391207 11.259792 11.335100 10.601950 9.725818 29 C 9.455913 10.260504 10.221280 9.417129 8.582262 30 C 8.134839 8.996857 9.025963 8.239255 7.335585 31 C 11.748561 12.569045 12.582914 11.830854 11.007338 32 H 4.706572 4.813954 5.007566 4.962000 4.780681 33 H 4.037977 5.137483 6.063685 6.005120 5.065724 34 H 1.079162 2.124414 3.390734 3.862243 3.389826 35 H 3.387270 2.134574 1.085078 2.169217 3.372231 36 H 3.943736 4.857246 4.845082 3.892705 2.680178 37 H 7.259822 8.457332 9.130664 8.761673 7.655355 38 H 8.973256 10.074083 10.549186 10.039837 8.983846 39 H 11.031463 12.025049 12.331205 11.733291 10.765448 40 H 9.872068 10.579141 10.399876 9.532371 8.788158 41 H 7.472542 8.266599 8.182525 7.322520 6.456865 42 H 4.063710 5.012014 5.101033 4.183379 2.937910 43 H 4.395574 5.620642 6.103747 5.458310 4.164020 21 22 23 24 25 21 C 0.000000 22 C 1.380773 0.000000 23 C 3.786460 2.420621 0.000000 24 C 3.523102 2.220530 1.396880 0.000000 25 C 4.796592 3.598149 2.546883 1.468077 0.000000 26 C 6.011417 4.719850 3.011787 2.500891 1.397180 27 C 7.205675 5.973458 4.392849 3.766670 2.414092 28 C 7.397389 6.315799 5.202870 4.253501 2.785637 29 C 6.454683 5.534325 4.955939 3.747019 2.414340 30 C 5.092266 4.153499 3.783457 2.471842 1.397876 31 C 8.775262 7.728058 6.605689 5.681543 4.213698 32 H 6.491693 7.731852 9.827945 9.944956 11.274135 33 H 4.645836 5.319035 6.721288 7.304552 8.753993 34 H 3.869495 4.581438 6.217305 6.556863 7.921759 35 H 5.999226 7.050541 9.126252 8.866176 9.894404 36 H 1.080597 2.085192 4.450154 3.861635 4.914793 37 H 4.829346 3.479496 1.077151 2.227080 2.930860 38 H 6.192249 4.832320 2.704941 2.735574 2.158525 39 H 8.138348 6.859897 5.045625 4.640086 3.394282 40 H 6.933618 6.173885 5.897977 4.612335 3.394990 41 H 4.460954 3.762810 4.053950 2.659028 2.141221 42 H 2.691026 3.886514 6.089354 5.901565 7.094186 43 H 2.826472 3.561700 5.291489 5.482156 6.803202 26 27 28 29 30 26 C 0.000000 27 C 1.382156 0.000000 28 C 2.403650 1.397481 0.000000 29 C 2.784411 2.422657 1.397911 0.000000 30 C 2.411603 2.784073 2.403353 1.381550 0.000000 31 C 3.708318 2.445292 1.428062 2.447361 3.709089 32 H 12.434504 13.670152 13.854996 12.829410 11.508818 33 H 9.625395 10.974711 11.514461 10.804052 9.431872 34 H 8.922441 10.199163 10.576847 9.754740 8.413749 35 H 11.135083 12.155715 12.068000 10.938084 9.798283 36 H 6.238324 7.306451 7.293366 6.203420 4.907995 37 H 2.876396 4.206578 5.251157 5.289081 4.302202 38 H 1.080425 2.124618 3.376456 3.864748 3.397436 39 H 2.141482 1.079942 2.150591 3.400096 3.863995 40 H 3.864480 3.399976 2.150800 1.080090 2.141483 41 H 3.385813 3.863721 3.386535 2.140716 1.079733 42 H 8.292314 9.440352 9.551293 8.536388 7.252256 43 H 7.806125 9.058953 9.422084 8.615451 7.289863 31 32 33 34 35 31 C 0.000000 32 H 15.206743 0.000000 33 H 12.933996 4.153353 0.000000 34 H 11.961143 4.989879 3.570843 0.000000 35 H 13.271819 5.609242 7.027141 4.251741 0.000000 36 H 8.608655 6.637561 5.409976 4.506864 5.821172 37 H 6.581525 10.688775 7.349313 6.961817 10.046814 38 H 4.567917 12.460987 9.366779 8.833805 11.410814 39 H 2.664446 14.569363 11.702473 11.008822 13.118370 40 H 2.667201 13.146621 11.418659 10.271009 11.058538 41 H 4.585073 10.736499 8.980962 7.865125 8.942107 42 H 10.873269 4.576696 3.828176 4.524071 6.135254 43 H 10.797542 5.146775 2.781331 4.432927 7.180858 36 37 38 39 40 36 H 0.000000 37 H 5.524448 0.000000 38 H 6.590584 2.205551 0.000000 39 H 8.304428 4.648918 2.447807 0.000000 40 H 6.525613 6.310328 4.944784 4.290252 0.000000 41 H 4.099283 4.782063 4.286276 4.943659 2.474105 42 H 2.673873 7.060803 8.459142 10.369294 8.874940 43 H 3.380086 6.114660 7.755358 9.875877 9.147296 41 42 43 41 H 0.000000 42 H 6.515660 0.000000 43 H 6.775959 1.779837 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): 0.3357446 0.0584791 0.0557242 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.33598 -24.89645 -24.89357 -19.36351 -14.57382 Alpha occ. eigenvalues -- -14.51867 -14.50657 -14.49192 -14.47362 -10.42309 Alpha occ. eigenvalues -- -10.41186 -10.39555 -10.39079 -10.38807 -10.38741 Alpha occ. eigenvalues -- -10.37633 -10.37581 -10.37301 -10.36881 -10.36137 Alpha occ. eigenvalues -- -10.35609 -10.35442 -10.34840 -10.34594 -10.34463 Alpha occ. eigenvalues -- -10.34230 -10.33682 -10.32496 -10.31619 -10.29343 Alpha occ. eigenvalues -- -8.12238 -6.05888 -6.05538 -6.05346 -1.25699 Alpha occ. eigenvalues -- -1.24784 -1.11966 -1.10749 -1.03435 -0.94766 Alpha occ. eigenvalues -- -0.94068 -0.91840 -0.89923 -0.87832 -0.86726 Alpha occ. eigenvalues -- -0.86495 -0.83540 -0.80317 -0.80110 -0.77433 Alpha occ. eigenvalues -- -0.76520 -0.74636 -0.69655 -0.68681 -0.65986 Alpha occ. eigenvalues -- -0.65644 -0.64066 -0.63298 -0.62696 -0.61662 Alpha occ. eigenvalues -- -0.60326 -0.59249 -0.57467 -0.56851 -0.55480 Alpha occ. eigenvalues -- -0.54669 -0.53940 -0.52683 -0.51812 -0.51594 Alpha occ. eigenvalues -- -0.50054 -0.49100 -0.48625 -0.48178 -0.47847 Alpha occ. eigenvalues -- -0.47622 -0.46561 -0.46251 -0.45579 -0.45461 Alpha occ. eigenvalues -- -0.44566 -0.44272 -0.43841 -0.43385 -0.43152 Alpha occ. eigenvalues -- -0.42714 -0.40755 -0.40669 -0.39446 -0.39214 Alpha occ. eigenvalues -- -0.38945 -0.38424 -0.37912 -0.36695 -0.35858 Alpha occ. eigenvalues -- -0.35128 -0.34438 -0.34121 -0.33239 -0.32858 Alpha occ. eigenvalues -- -0.30871 -0.30007 -0.29650 -0.28440 -0.27489 Alpha occ. eigenvalues -- -0.26986 -0.24844 -0.19637 Alpha virt. eigenvalues -- -0.15426 -0.07094 -0.02228 -0.01168 0.00588 Alpha virt. eigenvalues -- 0.01106 0.01592 0.01929 0.03823 0.04094 Alpha virt. eigenvalues -- 0.06160 0.06923 0.08666 0.10642 0.10771 Alpha virt. eigenvalues -- 0.11296 0.12126 0.13172 0.14437 0.14667 Alpha virt. eigenvalues -- 0.15316 0.15731 0.16298 0.17287 0.17468 Alpha virt. eigenvalues -- 0.18112 0.18198 0.18288 0.18886 0.19789 Alpha virt. eigenvalues -- 0.20329 0.21018 0.21277 0.22525 0.22899 Alpha virt. eigenvalues -- 0.23727 0.24642 0.25402 0.26329 0.27680 Alpha virt. eigenvalues -- 0.27970 0.29174 0.30039 0.30718 0.31322 Alpha virt. eigenvalues -- 0.32715 0.33287 0.34775 0.35102 0.35687 Alpha virt. eigenvalues -- 0.36704 0.37682 0.39253 0.40543 0.40941 Alpha virt. eigenvalues -- 0.41967 0.44064 0.45101 0.45569 0.47046 Alpha virt. eigenvalues -- 0.47944 0.48879 0.49680 0.49833 0.50395 Alpha virt. eigenvalues -- 0.50726 0.51817 0.52499 0.53370 0.53549 Alpha virt. eigenvalues -- 0.53840 0.54524 0.55196 0.55419 0.56076 Alpha virt. eigenvalues -- 0.56318 0.56762 0.57373 0.57975 0.58083 Alpha virt. eigenvalues -- 0.58851 0.59668 0.59996 0.60206 0.60454 Alpha virt. eigenvalues -- 0.61378 0.61882 0.62580 0.62692 0.63056 Alpha virt. eigenvalues -- 0.64254 0.64631 0.65292 0.66433 0.66689 Alpha virt. eigenvalues -- 0.66812 0.67381 0.67497 0.68005 0.68966 Alpha virt. eigenvalues -- 0.70726 0.70773 0.71531 0.71806 0.72816 Alpha virt. eigenvalues -- 0.73004 0.73150 0.73995 0.74995 0.76233 Alpha virt. eigenvalues -- 0.76697 0.77168 0.77665 0.77904 0.78732 Alpha virt. eigenvalues -- 0.79141 0.79402 0.80002 0.80382 0.81013 Alpha virt. eigenvalues -- 0.82287 0.82797 0.83369 0.83730 0.84380 Alpha virt. eigenvalues -- 0.84678 0.85080 0.85954 0.86614 0.86980 Alpha virt. eigenvalues -- 0.87327 0.87961 0.88720 0.88813 0.89244 Alpha virt. eigenvalues -- 0.90276 0.90596 0.90802 0.92030 0.92869 Alpha virt. eigenvalues -- 0.93263 0.94258 0.94642 0.95438 0.96617 Alpha virt. eigenvalues -- 0.98127 0.99131 0.99350 1.00464 1.01669 Alpha virt. eigenvalues -- 1.01802 1.03086 1.04489 1.05445 1.06440 Alpha virt. eigenvalues -- 1.07881 1.10503 1.11097 1.11898 1.13429 Alpha virt. eigenvalues -- 1.13791 1.15667 1.16597 1.17021 1.18225 Alpha virt. eigenvalues -- 1.19639 1.21387 1.21883 1.22848 1.23186 Alpha virt. eigenvalues -- 1.24020 1.24751 1.25224 1.25660 1.27462 Alpha virt. eigenvalues -- 1.28131 1.29831 1.30255 1.30708 1.31341 Alpha virt. eigenvalues -- 1.32130 1.33571 1.35229 1.35808 1.36040 Alpha virt. eigenvalues -- 1.36410 1.36945 1.37267 1.37702 1.38600 Alpha virt. eigenvalues -- 1.39182 1.40579 1.41692 1.42598 1.43386 Alpha virt. eigenvalues -- 1.43956 1.44648 1.46235 1.47313 1.47629 Alpha virt. eigenvalues -- 1.47820 1.49245 1.50041 1.50352 1.50992 Alpha virt. eigenvalues -- 1.51889 1.53075 1.53714 1.54247 1.56543 Alpha virt. eigenvalues -- 1.58163 1.59346 1.61787 1.62910 1.63692 Alpha virt. eigenvalues -- 1.66785 1.67072 1.68703 1.70364 1.71870 Alpha virt. eigenvalues -- 1.72994 1.74508 1.75942 1.76192 1.77005 Alpha virt. eigenvalues -- 1.77750 1.78248 1.79076 1.79654 1.80754 Alpha virt. eigenvalues -- 1.82178 1.82398 1.83407 1.84372 1.84882 Alpha virt. eigenvalues -- 1.85596 1.87490 1.88315 1.88737 1.88957 Alpha virt. eigenvalues -- 1.89793 1.90978 1.91407 1.91987 1.92097 Alpha virt. eigenvalues -- 1.92775 1.93059 1.94997 1.95886 1.95916 Alpha virt. eigenvalues -- 1.96156 1.96673 1.97188 1.98534 1.99744 Alpha virt. eigenvalues -- 1.99920 2.00916 2.01898 2.02988 2.03291 Alpha virt. eigenvalues -- 2.04283 2.05392 2.05800 2.06535 2.07098 Alpha virt. eigenvalues -- 2.08059 2.09333 2.10287 2.10878 2.11199 Alpha virt. eigenvalues -- 2.12616 2.13712 2.15227 2.16613 2.16848 Alpha virt. eigenvalues -- 2.19131 2.19919 2.21530 2.22994 2.24193 Alpha virt. eigenvalues -- 2.24470 2.24902 2.26139 2.27092 2.27387 Alpha virt. eigenvalues -- 2.27890 2.30038 2.30101 2.30564 2.31410 Alpha virt. eigenvalues -- 2.32124 2.32463 2.34595 2.35729 2.36599 Alpha virt. eigenvalues -- 2.37504 2.38613 2.38808 2.39418 2.39845 Alpha virt. eigenvalues -- 2.41858 2.42885 2.43219 2.43840 2.44602 Alpha virt. eigenvalues -- 2.46557 2.46832 2.48033 2.48513 2.49249 Alpha virt. eigenvalues -- 2.49849 2.51026 2.51585 2.52688 2.52803 Alpha virt. eigenvalues -- 2.54363 2.55241 2.56746 2.58288 2.59243 Alpha virt. eigenvalues -- 2.59735 2.60292 2.61324 2.62636 2.63050 Alpha virt. eigenvalues -- 2.63349 2.64117 2.64353 2.65413 2.66061 Alpha virt. eigenvalues -- 2.66714 2.67439 2.69327 2.70015 2.70928 Alpha virt. eigenvalues -- 2.71736 2.73974 2.75868 2.76405 2.77676 Alpha virt. eigenvalues -- 2.79951 2.81882 2.82162 2.82632 2.82680 Alpha virt. eigenvalues -- 2.84135 2.87275 2.88689 2.90144 2.93452 Alpha virt. eigenvalues -- 2.94985 2.95839 2.96845 2.97885 3.03792 Alpha virt. eigenvalues -- 3.04649 3.06165 3.07136 3.09321 3.12168 Alpha virt. eigenvalues -- 3.14091 3.15764 3.17917 3.18135 3.20719 Alpha virt. eigenvalues -- 3.24757 3.25831 3.29821 3.32355 3.35202 Alpha virt. eigenvalues -- 3.38126 3.40602 3.41028 3.43615 3.44032 Alpha virt. eigenvalues -- 3.48298 3.50584 3.50955 3.56587 3.66667 Alpha virt. eigenvalues -- 3.81037 3.82377 3.92541 4.02480 4.04208 Alpha virt. eigenvalues -- 4.04676 4.09148 4.10631 4.11473 4.13086 Alpha virt. eigenvalues -- 4.14293 4.16243 4.17615 4.21477 4.23764 Alpha virt. eigenvalues -- 4.27523 4.32099 4.32980 4.38093 4.40049 Alpha virt. eigenvalues -- 4.40580 4.41628 4.45880 4.51230 4.60669 Alpha virt. eigenvalues -- 4.63708 4.69811 4.77041 4.88701 5.23279 Alpha virt. eigenvalues -- 5.51704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.230087 -0.000000 -0.000003 0.021912 -0.000051 0.000000 2 F -0.000000 9.112102 0.000000 0.000000 -0.000000 0.000000 3 F -0.000003 0.000000 9.154168 0.000012 0.000001 -0.000000 4 O 0.021912 0.000000 0.000012 8.209816 0.286969 -0.000051 5 H -0.000051 -0.000000 0.000001 0.286969 0.389218 0.000006 6 N 0.000000 0.000000 -0.000000 -0.000051 0.000006 6.753591 7 N -0.000000 0.000000 0.000007 0.000145 0.000004 -0.067163 8 N -0.000021 -0.000000 -0.000616 -0.003476 -0.000169 -0.075435 9 N -0.077804 -0.000000 -0.000007 0.000246 0.000009 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000002 0.000023 0.000001 0.000002 0.453028 12 C 0.000002 -0.000000 -0.000017 0.003254 -0.000421 0.508292 13 C -0.000136 0.000000 -0.002459 -0.066758 0.008527 0.006055 14 C -0.002325 -0.000020 -0.002232 0.194536 -0.025111 -0.000092 15 C 0.000899 0.004470 -0.064643 -0.035777 -0.005591 -0.000238 16 C -0.000036 -0.042441 0.002026 -0.004647 0.004504 -0.000491 17 C -0.000011 0.273772 0.000146 0.000947 -0.000025 -0.000064 18 C 0.000001 -0.043286 0.001783 -0.000007 -0.000035 0.000000 19 C -0.000003 0.004113 -0.038918 -0.000084 0.000009 0.000004 20 C -0.000072 0.000048 0.239416 0.002658 0.000445 0.000029 21 C -0.074674 0.000000 -0.003019 -0.056031 -0.004083 -0.000002 22 C 0.273267 0.000000 0.000915 -0.007986 0.001490 0.000000 23 C 0.310974 0.000000 0.000000 0.000628 -0.000168 0.000000 24 C -0.067635 0.000000 -0.000000 0.000027 -0.000003 -0.000000 25 C 0.002378 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000140 -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 0.000014 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000154 -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 -0.042296 33 H 0.000026 0.000000 0.000000 0.005179 -0.000210 -0.030391 34 H -0.000076 -0.001101 -0.000016 0.007048 0.001085 0.000039 35 H -0.000000 0.000081 -0.000010 -0.000000 -0.000000 0.000000 36 H 0.004530 -0.000000 0.019099 0.002813 -0.000046 -0.000000 37 H -0.027974 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000025 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 0.000098 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000022 -0.000000 0.012525 0.003006 -0.000212 -0.000195 43 H 0.000918 -0.000000 0.000175 -0.001774 -0.000304 0.000088 7 8 9 10 11 12 1 S -0.000000 -0.000021 -0.077804 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000002 -0.000000 3 F 0.000007 -0.000616 -0.000007 0.000000 0.000023 -0.000017 4 O 0.000145 -0.003476 0.000246 0.000000 0.000001 0.003254 5 H 0.000004 -0.000169 0.000009 0.000000 0.000002 -0.000421 6 N -0.067163 -0.075435 -0.000000 0.000000 0.453028 0.508292 7 N 6.786720 0.279345 -0.000000 0.000000 0.472188 -0.103467 8 N 0.279345 6.740669 0.000000 0.000000 -0.112330 0.374793 9 N -0.000000 0.000000 6.928910 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.701237 0.000000 0.000000 11 C 0.472188 -0.112330 0.000000 0.000000 4.677786 -0.118791 12 C -0.103467 0.374793 0.000000 0.000000 -0.118791 4.678339 13 C -0.051324 0.247459 -0.000026 0.000000 0.009079 -0.043667 14 C -0.002523 -0.044600 0.002855 -0.000000 -0.000099 -0.000995 15 C -0.000061 -0.011023 -0.000092 -0.000000 0.000596 -0.000159 16 C -0.001100 0.004172 -0.000000 0.000000 0.000532 0.003450 17 C 0.000151 -0.000206 -0.000000 0.000000 0.000361 0.000009 18 C -0.000144 0.000057 0.000000 0.000000 0.000001 0.000004 19 C 0.000112 -0.000273 -0.000001 0.000000 -0.000002 -0.000032 20 C 0.004634 -0.002827 -0.000025 0.000000 0.000057 -0.000023 21 C -0.000140 0.004971 -0.046169 0.000000 -0.000008 0.000385 22 C -0.000001 -0.000021 0.379490 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.112436 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.462528 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.064040 0.000015 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005336 -0.000097 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000126 -0.000017 -0.000000 0.000000 28 C -0.000000 -0.000000 -0.000006 -0.098833 0.000000 0.000000 29 C -0.000000 0.000000 0.000667 0.000033 0.000000 -0.000000 30 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-0.030658 0.531785 4.845989 0.493875 30 C 0.496086 -0.066966 -0.046379 -0.035160 0.493875 4.951141 31 C 0.001336 0.005301 -0.039468 0.241971 -0.039850 0.004912 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 -0.000014 0.000000 -0.000000 0.000000 0.000000 -0.000006 37 H -0.005916 0.002548 0.000104 0.000001 0.000002 -0.000199 38 H -0.036795 0.371308 -0.030407 0.003633 0.000536 0.004652 39 H 0.002971 -0.028464 0.378150 -0.039153 0.004122 0.000578 40 H 0.003121 0.000520 0.004196 -0.040220 0.379009 -0.028467 41 H -0.039976 0.004677 0.000468 0.003743 -0.033294 0.376440 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 0.000026 -0.000076 -0.000000 0.004530 2 F 0.000000 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0.006649 0.362213 -0.000016 19 C 0.000000 0.000001 -0.000000 -0.000067 -0.032194 0.000198 20 C 0.000000 0.000001 -0.000010 0.003650 0.003086 0.000367 21 C 0.000000 -0.000000 0.000048 0.000604 0.000003 0.346179 22 C 0.000000 -0.000000 0.000000 -0.000017 -0.000000 -0.024831 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000053 24 C 0.000001 0.000000 0.000000 -0.000000 0.000000 0.000466 25 C 0.001336 0.000000 -0.000000 -0.000000 0.000000 -0.000014 26 C 0.005301 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039468 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.241971 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039850 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004912 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 31 C 4.680721 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.534184 -0.000124 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000124 0.503435 0.000124 0.000000 -0.000001 34 H -0.000000 0.000000 0.000124 0.565011 -0.000151 -0.000025 35 H 0.000000 0.000000 0.000000 -0.000151 0.578104 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000025 0.000000 0.491266 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000221 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.006161 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006318 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000195 -0.000000 -0.000000 0.000000 -0.000000 0.000084 42 H 0.000000 -0.000021 -0.000090 -0.000001 -0.000000 0.000713 43 H -0.000000 0.000006 0.001159 -0.000007 -0.000000 0.000048 37 38 39 40 41 42 1 S -0.027974 0.000025 -0.000000 -0.000000 0.000098 -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 0.012525 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003006 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000212 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000195 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004574 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028595 9 N 0.004184 0.000021 0.000001 -0.000003 0.016035 0.000002 10 N 0.000000 -0.000001 0.000557 0.000533 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000020 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.004183 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.371484 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.028017 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.006897 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000009 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000013 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000011 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000141 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001822 21 C -0.000090 0.000000 0.000000 -0.000000 -0.000043 -0.000639 22 C 0.002481 -0.000003 -0.000000 0.000000 -0.000285 0.000147 23 C 0.359428 0.004571 0.000006 0.000001 0.000597 0.000000 24 C -0.005602 -0.011858 -0.000186 -0.000182 -0.012574 0.000000 25 C -0.005916 -0.036795 0.002971 0.003121 -0.039976 0.000000 26 C 0.002548 0.371308 -0.028464 0.000520 0.004677 0.000000 27 C 0.000104 -0.030407 0.378150 0.004196 0.000468 -0.000000 28 C 0.000001 0.003633 -0.039153 -0.040220 0.003743 0.000000 29 C 0.000002 0.000536 0.004122 0.379009 -0.033294 -0.000000 30 C -0.000199 0.004652 0.000578 -0.028467 0.376440 -0.000000 31 C 0.000000 -0.000221 -0.006161 -0.006318 -0.000195 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000021 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 -0.000001 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000084 0.000713 37 H 0.466179 0.002543 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002543 0.561739 -0.004792 0.000015 -0.000134 0.000000 39 H -0.000002 -0.004792 0.540803 -0.000134 0.000015 0.000000 40 H 0.000000 0.000015 -0.000134 0.540493 -0.004622 0.000000 41 H -0.000009 -0.000134 0.000015 -0.004622 0.538187 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.506020 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.017601 43 1 S 0.000918 2 F -0.000000 3 F 0.000175 4 O -0.001774 5 H -0.000304 6 N 0.000088 7 N 0.002702 8 N -0.035749 9 N -0.000019 10 N 0.000000 11 C -0.000236 12 C -0.000676 13 C 0.382409 14 C -0.039105 15 C 0.006207 16 C 0.000038 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C -0.000013 21 C -0.001993 22 C 0.000971 23 C -0.000001 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 0.001159 34 H -0.000007 35 H -0.000000 36 H 0.000048 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017601 43 H 0.528612 Mulliken charges: 1 1 S 0.405419 2 F -0.307735 3 F -0.318357 4 O -0.562607 5 H 0.344159 6 N -0.504714 7 N -0.279018 8 N -0.297975 9 N -0.489049 10 N -0.501005 11 C 0.209120 12 C 0.297422 13 C -0.032481 14 C 0.145516 15 C 0.002796 16 C -0.202704 17 C 0.340564 18 C -0.202393 19 C -0.163992 20 C 0.293059 21 C -0.048600 22 C 0.049083 23 C -0.324505 24 C 0.280350 25 C 0.062252 26 C -0.127344 27 C -0.089633 28 C 0.053240 29 C -0.082557 30 C -0.112268 31 C 0.260298 32 H 0.142300 33 H 0.163344 34 H 0.132592 35 H 0.126661 36 H 0.194888 37 H 0.202322 38 H 0.135169 39 H 0.151689 40 H 0.152057 41 H 0.150789 42 H 0.177700 43 H 0.174150 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.405419 2 F -0.307735 3 F -0.318357 4 O -0.218448 6 N -0.504714 7 N -0.279018 8 N -0.297975 9 N -0.489049 10 N -0.501005 11 C 0.351420 12 C 0.460766 13 C 0.319368 14 C 0.145516 15 C 0.002796 16 C -0.070112 17 C 0.340564 18 C -0.075732 19 C -0.163992 20 C 0.293059 21 C 0.146288 22 C 0.049083 23 C -0.122183 24 C 0.280350 25 C 0.062252 26 C 0.007825 27 C 0.062056 28 C 0.053240 29 C 0.069500 30 C 0.038521 31 C 0.260298 Electronic spatial extent (au): = 101760.1365 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5583 Y= -9.0467 Z= 6.2772 Tot= 11.0253 Quadrupole moment (field-independent basis, Debye-Ang): XX= -179.6816 YY= -309.9896 ZZ= -177.2537 XY= -7.9536 XZ= 38.4005 YZ= -34.0171 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.6267 YY= -87.6813 ZZ= 45.0546 XY= -7.9536 XZ= 38.4005 YZ= -34.0171 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1129.6748 YYY= -5571.9344 ZZZ= -5016.0130 XYY= -531.7870 XXY= -1383.7705 XXZ= -1145.1718 XZZ= 66.7936 YZZ= -2233.6647 YYZ= -1998.4169 XYZ= 200.2885 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7477.1516 YYYY= -79924.4768 ZZZZ= -107233.3807 XXXY= -8285.4296 XXXZ= -5376.8160 YYYX= -10311.0620 YYYZ= -37438.5169 ZZZX= -830.0357 ZZZY= -50080.7910 XXYY= -12303.2483 XXZZ= -12382.1608 YYZZ= -34788.8272 XXYZ= -8969.7036 YYXZ= -896.0320 ZZXY= 98.6155 N-N= 2.822870260016D+03 E-N=-9.754299221464D+03 KE= 1.743626786859D+03 When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Thu Jun 1 02:13:46 2023. Job cpu time: 1 days 17 hours 26 minutes 35.0 seconds. Elapsed time: 0 days 10 hours 22 minutes 25.8 seconds. File lengths (MBytes): RWF= 268 Int= 0 D2E= 0 Chk= 26 Scr= 1